1474853
-OEChem-02261818513D
47 50 0 0 0 0 0 0 0999 V2000
4.9955 -2.6277 0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9027 -0.6168 0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7404 -0.3426 -1.4296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5315 -0.2121 0.3352 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4715 2.6858 0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 2.0533 0.1948 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8818 0.3653 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8352 1.3917 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5502 0.7678 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 -0.9842 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6229 -1.3190 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1784 1.0279 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5761 -0.3117 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7994 -0.2446 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7594 -0.9771 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1739 0.4547 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4502 -0.3106 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0817 -1.0101 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4963 0.4218 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 2.9461 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7396 -0.1735 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9531 -3.5964 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8148 0.4749 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6127 0.8305 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8381 -1.0134 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6185 1.0003 1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8441 -0.8436 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7342 0.1633 1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 -1.7416 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8848 1.8497 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7362 -0.9218 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4859 -1.5307 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4474 1.0217 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7982 -1.6080 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7771 0.9664 -2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8634 3.9902 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3008 -3.5827 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4312 -4.5813 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3954 -3.4931 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8231 0.0490 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7744 1.1190 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6749 1.0337 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7658 1.5103 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9246 -1.7979 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5358 1.7876 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7130 -1.4952 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5180 0.2962 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 31 1 0 0 0 0
5 8 1 0 0 0 0
5 20 2 0 0 0 0
6 9 2 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 12 2 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 19 2 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
1474853
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
50
46
42
44
12
38
20
51
43
1
56
9
48
26
41
25
55
14
52
21
3
36
45
11
33
35
40
24
16
2
32
5
49
19
37
31
27
57
18
53
54
34
39
7
15
30
47
28
10
22
8
13
17
29
6
23
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.36
10 -0.15
11 0.08
12 -0.15
13 0.08
14 0.1
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.47
21 0.08
22 0.28
23 0.28
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.15
3 -0.17
30 0.15
31 0.4
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.6
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.62
6 -0.62
8 0.31
9 0.41
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 4 6 9 cation
3 5 6 20 cation
6 14 15 16 17 18 19 rings
6 21 24 25 26 27 28 rings
6 5 6 7 8 9 20 rings
6 7 8 10 11 12 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
28
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
3
> <PUBCHEM_CONFORMER_ID>
0016812500000032
> <PUBCHEM_MMFF94_ENERGY>
127.6604
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.923
> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 17967536770172264964
10299344 5 18343864428877901967
10411042 1 18194399984422918594
11475781 23 14620249498777972969
11796584 16 17346317145769944078
12107183 9 18272935999322803729
12166972 35 18410577314395496001
12236239 1 17632293509898950413
12730499 353 18040149617666511802
13167372 99 18202569471322228761
13533116 47 18411418410086864379
13617811 41 15719392824217836103
13673619 4 17968093114170735604
13685833 64 18334011683495516094
13782708 43 17604141519993098579
13785724 45 17913500038443479958
14170010 4 18408600392456599316
14251764 18 18273215309224579509
14294032 229 16557366863995268753
14341114 176 18334857229860700277
14849402 71 18340772645210020297
14856354 85 17703505589187658911
14933364 13 18335420171324186237
15183329 4 18412257333533148837
15301273 46 17675924279859310045
15328829 1 17775290443384116067
15352257 5 18041000652667688259
15361156 5 17895201072522278743
15419008 47 17603580833682823085
15461852 350 15697988649125313397
1577012 14 18059858381259633705
15849732 13 17346599681345003172
18608769 82 17458067096664623683
19301679 30 17986678073906355262
21150785 3 10737286857921002273
21267235 1 18412263913897936548
21315759 40 18131349748447279647
21792961 116 17894631414689543834
22033318 11 18057626282260703649
221357 26 18334286565866427572
2303208 19 17603864486386760911
23081809 10 17846210090627541719
23516275 137 17987819430816064319
23522609 53 18269578146430710933
23559900 14 18335694005432816576
23569943 247 18115298952761643003
2747138 104 17022908978126263489
2838139 119 17346877841620168673
3178227 256 18334296461354961594
335352 9 18410294748512065492
345986 75 17988634139330224594
34797466 226 16732990833564851518
4073 2 18189899888359831179
4093350 32 17632860811329774814
437795 51 17967535653375546083
46194498 28 17603302653135399828
59755656 520 18409165550303019467
6299153 45 18200883859877634993
9996256 80 18411698799238689495
> <PUBCHEM_SHAPE_MULTIPOLES>
543.68
22.69
2.43
1.07
16.72
0.55
-0.19
3.42
4.23
-4.64
0.35
1.96
-0.09
-0.75
> <PUBCHEM_SHAPE_SELFOVERLAP>
1201.931
> <PUBCHEM_SHAPE_VOLUME>
289.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$
3062316
-OEChem-02261818143D
59 62 0 0 0 0 0 0 0999 V2000
6.7400 -0.1413 -2.7242 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9410 -1.5807 0.2677 S 0 0 0 0 0 0 0 0 0 0 0 0
-11.4327 -1.4393 0.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8907 -2.1261 0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9370 -0.7641 -0.3783 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2361 0.1302 -0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7481 2.0068 -0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3702 1.6695 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5039 -0.5325 0.2677 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3474 0.9312 0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5775 0.0920 0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8236 -1.6475 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5427 0.0955 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5937 -0.8381 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3376 0.9635 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1218 -1.5484 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9412 0.6591 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3022 -0.6364 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8648 -0.2159 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6044 0.3451 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 2.4311 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2524 3.9011 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8349 -0.2729 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2312 -0.4560 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9875 -0.0402 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7240 0.8248 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7118 -0.0527 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5808 -0.9105 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 -0.1538 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0997 -0.1821 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0499 0.0689 2.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0043 -0.2832 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7460 -0.2973 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1141 -2.2874 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5601 -2.3083 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3062 -0.5062 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3289 0.8019 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7949 -0.3020 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7743 -1.5382 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6187 1.6974 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0255 1.5178 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9353 -2.2091 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3963 -2.2068 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1566 0.0177 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5548 -0.0189 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0145 -1.2856 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2131 -1.9614 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7782 -1.5056 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9527 4.4440 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4090 4.2142 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2353 4.1760 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2996 1.7376 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2739 1.0598 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6932 -0.1958 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7807 0.1281 3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4144 -0.8018 2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4418 0.9786 2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5237 -0.3741 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8267 -0.3983 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 47 1 0 0 0 0
4 28 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
7 21 1 0 0 0 0
8 20 1 0 0 0 0
8 21 2 0 0 0 0
9 20 1 0 0 0 0
9 23 1 0 0 0 0
9 48 1 0 0 0 0
10 23 2 0 0 0 0
10 26 1 0 0 0 0
11 25 1 0 0 0 0
11 28 1 0 0 0 0
11 53 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 46 1 0 0 0 0
21 22 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 52 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
29 32 2 0 0 0 0
30 33 2 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
3062316
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
151
180
145
163
50
72
57
56
79
185
87
97
113
62
101
43
128
210
111
162
58
179
78
108
167
143
212
156
28
91
165
223
118
89
181
37
42
166
202
94
136
22
224
209
75
198
226
30
141
170
52
84
119
207
49
139
153
73
196
211
188
183
124
147
60
133
225
137
46
131
135
171
150
125
206
120
189
184
85
98
92
123
216
193
66
59
53
154
44
70
115
194
149
221
220
213
144
215
24
191
96
41
159
172
40
116
86
32
69
208
47
138
122
51
186
218
71
201
21
217
80
54
177
63
192
106
110
178
129
214
112
219
39
204
48
197
142
45
38
203
34
82
68
173
195
199
76
176
146
14
26
83
168
105
148
88
104
205
155
152
16
130
77
95
64
107
33
23
200
99
102
158
169
174
175
65
190
126
18
100
19
29
114
134
93
160
127
140
8
6
222
164
67
61
81
31
20
109
182
187
11
55
12
103
90
132
121
9
10
5
36
13
27
17
157
74
15
25
2
161
117
3
35
4
7
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.18
10 -0.57
11 -0.55
12 0.27
13 0.27
14 0.37
15 0.37
16 0.27
17 0.41
18 0.28
19 -0.15
2 -0.08
20 0.41
21 0.48
22 0.14
23 0.46
24 -0.05
25 0.12
26 0.08
27 -0.14
28 0.71
29 0.18
3 -0.68
30 -0.15
31 0.14
32 -0.15
33 -0.15
4 -0.57
46 0.15
47 0.4
48 0.4
5 -0.81
52 0.15
53 0.37
54 0.15
58 0.15
59 0.15
6 -0.84
7 -0.62
8 -0.62
9 -0.58
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 11 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 9 donor
3 6 7 17 cation
3 7 8 21 cation
3 9 10 23 cation
5 2 10 23 24 26 rings
6 25 27 29 30 32 33 rings
6 5 6 12 13 14 15 rings
6 7 8 17 19 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
33
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
11
> <PUBCHEM_CONFORMER_ID>
002EBA2C00000001
> <PUBCHEM_MMFF94_ENERGY>
114.0313
> <PUBCHEM_FEATURE_SELFOVERLAP>
66.099
> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18410012139759148417
10162869 55 17095524003105301100
11315181 36 16877950429433382233
12082328 90 16773519876047514232
12089408 11 17967251967059999888
14118638 360 18335701586108090442
14251764 18 17967250880401391672
14251764 46 17167861972207658139
14344974 52 13551478094579774719
15061470 23 16225760818620711903
15131766 46 15432033386472966702
15183329 4 18187368710505089764
15328684 2 17751064839640053544
15347591 1 18121497951656885430
15419008 47 17917703587998940424
15461852 350 18333732399226478780
15510794 2 16774080682991668167
16120349 18 16008750221705537478
16992752 21 18410295796700844109
18335252 98 18343019973614174878
18608769 82 18343578555622642946
19315958 150 15841559574011688687
20105231 36 17847065471450060110
21130935 74 18198059179465963162
21150785 3 17821447958597723142
21267235 1 18412263948210331909
21403212 168 10375875169472941877
22164985 6 17749104534402090895
232437 2 18411138038927662163
23729398 52 18118129302055988709
3044373 193 17704355494559681636
3092352 35 18113616769460261562
335507 130 18413388743629844549
34797466 226 17561361786752880120
3552219 110 17846223275982787201
4017518 198 17346595280169785415
54039377 194 18334858347042632391
67123 10 18410856568229737163
9663363 56 18410008841772650879
9962374 69 18334853970011826637
> <PUBCHEM_SHAPE_MULTIPOLES>
638.24
38.82
2.05
1.36
21.85
1.97
0.25
-15.85
-1.28
3.78
0.21
-4.03
-0.12
0.04
> <PUBCHEM_SHAPE_SELFOVERLAP>
1338.023
> <PUBCHEM_SHAPE_VOLUME>
363.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$
24889392
-OEChem-02261818112D
72 77 0 0 0 0 0 0 0999 V2000
9.9538 2.3284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.5793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5820 3.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2681 -4.3266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5099 -2.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9579 3.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4538 0.7896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0655 0.7910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3546 -4.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6909 -4.0947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1086 -3.3902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2916 4.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6452 3.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9368 4.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6663 2.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3127 4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9067 -2.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6031 3.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1636 -3.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6499 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5759 -3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2376 -1.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6448 1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9538 2.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2483 2.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2628 1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2688 3.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6293 1.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7634 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1855 -3.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7575 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9264 1.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6855 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3453 -0.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9385 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3398 -0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5208 -2.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 -2.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9276 -1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1031 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6644 2.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2588 2.9491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8187 5.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0616 5.3091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4639 4.5183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7068 4.7675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2934 5.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 4.6179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1392 2.5071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8963 2.2579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0760 3.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8331 2.8703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6984 -1.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8228 -1.4591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7769 -2.3347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1151 -3.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9907 -3.8668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0366 -2.9912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0648 -2.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1106 -1.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2350 -1.5331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4672 3.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4446 0.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3998 -0.6572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9333 -2.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3205 1.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3219 -1.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5920 -0.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4388 -4.6611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2741 -3.2522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5442 -1.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8565 -3.9566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 26 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 40 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 23 1 0 0 0 0
7 26 1 0 0 0 0
7 29 1 0 0 0 0
8 26 2 0 0 0 0
8 31 1 0 0 0 0
9 33 2 0 0 0 0
10 33 1 0 0 0 0
10 40 1 0 0 0 0
10 69 1 0 0 0 0
11 37 1 0 0 0 0
11 40 1 0 0 0 0
11 72 1 0 0 0 0
12 16 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 30 2 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 2 0 0 0 0
23 28 1 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
25 32 1 0 0 0 0
27 62 1 0 0 0 0
28 32 2 0 0 0 0
28 63 1 0 0 0 0
29 31 2 0 0 0 0
29 64 1 0 0 0 0
30 33 1 0 0 0 0
30 65 1 0 0 0 0
31 34 1 0 0 0 0
32 66 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 38 1 0 0 0 0
35 67 1 0 0 0 0
36 39 2 0 0 0 0
36 68 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
24889392
> <PUBCHEM_COMPOUND_CANONICALIZED>
1
> <PUBCHEM_CACTVS_COMPLEXITY>
849
> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8
> <PUBCHEM_CACTVS_HBOND_DONOR>
2
> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8
> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABAAAAAAAAAAAAAAAAAAWLFgAA8YIAAAAAWAFgB/AAAHgQUAAAADgzh3gY/97fcHAitA7Z3dgCD+K11Orhp2D0+fNqOburkuZuXOKju1RvY6GewwIAPCEAABAAAAQAQgAAIAAACAAAAAAAAAA==
> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(5-tert-butylisoxazol-3-yl)-3-[4-[6-(2-morpholinoethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
> <PUBCHEM_IUPAC_CAS_NAME>
1-(5-tert-butyl-3-isoxazolyl)-3-[4-[6-[2-(4-morpholinyl)ethoxy]-2-imidazo[2,1-b][1,3]benzothiazolyl]phenyl]urea
> <PUBCHEM_IUPAC_NAME>
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(5-tert-butylisoxazol-3-yl)-3-[4-[6-(2-morpholinoethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)
> <PUBCHEM_IUPAC_INCHIKEY>
CVWXJKQAOSCOAB-UHFFFAOYSA-N
> <PUBCHEM_XLOGP3_AA>
5.6
> <PUBCHEM_EXACT_MASS>
560.221
> <PUBCHEM_MOLECULAR_FORMULA>
C29H32N6O4S
> <PUBCHEM_MOLECULAR_WEIGHT>
560.673
> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC(=NO1)NC(=O)NC2=CC=C(C=C2)C3=CN4C5=C(C=C(C=C5)OCCN6CCOCC6)SC4=N3
> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC(=NO1)NC(=O)NC2=CC=C(C=C2)C3=CN4C5=C(C=C(C=C5)OCCN6CCOCC6)SC4=N3
> <PUBCHEM_CACTVS_TPSA>
134
> <PUBCHEM_MONOISOTOPIC_WEIGHT>
560.221
> <PUBCHEM_TOTAL_CHARGE>
0
> <PUBCHEM_HEAVY_ATOM_COUNT>
40
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
5
> <PUBCHEM_COORDINATE_TYPE>
1
5
255
> <PUBCHEM_BONDANNOTATIONS>
1 24 8
1 26 8
19 30 8
23 24 8
23 28 8
24 27 8
25 27 8
25 32 8
28 32 8
29 31 8
30 33 8
34 35 8
34 36 8
35 38 8
36 39 8
37 38 8
37 39 8
4 19 8
4 9 8
7 23 8
7 26 8
7 29 8
8 26 8
8 31 8
9 33 8
$$$$
5291
-OEChem-02261818493D
68 72 0 0 0 0 0 0 0999 V2000
-0.8276 0.2486 -1.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4576 0.2661 -0.6555 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5148 -0.1616 1.3305 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1066 -1.8326 -0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9447 -1.8876 -0.2704 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3746 0.3576 0.1045 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6079 -0.2578 -0.5599 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 4.8337 0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1553 0.3240 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8492 0.6633 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1228 -0.5578 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8175 -0.2175 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5353 1.1080 -1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4364 -1.0051 2.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 0.6761 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7827 -0.6720 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1263 1.6331 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 -1.0715 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 1.2338 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4653 -0.1185 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0830 -0.5355 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3242 -2.5126 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7215 -2.5414 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5228 -1.8710 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 -3.8430 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2879 -3.8040 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4866 -4.4744 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9723 -4.5838 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3266 -0.5337 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7751 1.6458 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7560 2.5992 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0569 2.0547 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9398 1.0495 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7243 2.2490 1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7742 3.8929 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7569 3.1894 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8648 4.4564 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2161 1.3575 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1467 -0.0373 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0827 0.5537 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0090 1.7178 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8911 -0.4479 2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9627 -1.6124 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7669 -1.2503 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8378 0.1434 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6549 2.1619 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7622 1.0411 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4708 -0.6770 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3641 -2.0606 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2357 -0.9248 3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5361 -1.4277 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3744 2.6892 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 -2.1304 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0439 1.9918 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7149 -2.3706 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5694 -0.8966 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3457 -4.3050 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4543 -5.4884 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7332 -2.5044 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6194 -4.0112 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7836 -5.5486 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5050 -4.7850 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3940 3.0829 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9712 1.2730 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6516 1.2546 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5283 4.2446 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9444 2.9389 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1356 5.2260 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
4 55 1 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
5 59 1 0 0 0 0
6 29 1 0 0 0 0
6 30 2 0 0 0 0
7 29 2 0 0 0 0
7 33 1 0 0 0 0
8 35 1 0 0 0 0
8 37 2 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
17 19 2 0 0 0 0
17 52 1 0 0 0 0
18 20 2 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 56 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 27 2 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 34 1 0 0 0 0
31 35 2 0 0 0 0
32 33 2 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
34 36 2 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
36 37 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5291
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
86
183
155
18
49
271
197
51
136
137
264
53
161
199
59
223
60
118
279
56
163
275
127
135
154
220
196
244
114
219
200
150
221
277
145
88
139
280
283
140
75
232
43
186
249
78
133
207
238
250
132
201
243
191
102
71
260
176
187
97
164
205
255
92
110
209
106
178
3
162
265
134
213
151
72
57
228
65
23
192
251
174
138
41
204
120
242
93
100
47
165
107
158
144
214
274
46
156
113
119
37
143
245
273
50
177
281
87
45
227
152
123
224
35
171
278
32
95
44
58
235
188
80
89
52
141
157
248
284
175
40
190
246
193
166
236
74
230
101
179
215
268
14
83
131
104
239
167
267
19
234
85
254
5
229
206
36
269
153
160
194
129
108
79
68
226
67
173
122
266
55
17
180
142
61
54
112
257
76
94
225
64
272
211
185
217
121
149
195
20
169
98
147
261
105
262
259
48
212
22
27
263
222
208
128
148
117
168
33
170
15
130
25
62
90
84
256
21
4
276
241
126
270
38
282
26
124
202
252
2
109
198
111
172
77
115
28
10
181
182
203
6
231
237
31
184
69
146
13
81
247
159
82
91
210
258
7
189
29
253
70
66
218
42
103
30
11
233
73
96
63
39
240
34
16
99
9
216
12
125
116
8
24
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.57
10 0.27
11 0.27
12 0.27
13 0.41
14 0.27
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 0.09
21 0.54
22 0.12
23 0.1
24 -0.15
25 -0.14
26 -0.15
27 -0.15
28 0.14
29 0.72
3 -0.81
30 0.31
32 -0.15
33 0.16
34 -0.15
35 0.16
36 -0.15
37 0.16
4 -0.55
5 -0.6
51 0.15
52 0.15
53 0.15
54 0.15
55 0.37
56 0.15
57 0.15
58 0.15
59 0.4
6 -0.62
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
7 -0.62
8 -0.62
9 0.27
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 cation
1 3 cation
1 4 donor
1 5 donor
1 6 acceptor
1 8 acceptor
4 5 6 7 29 cation
6 15 16 17 18 19 20 rings
6 2 3 9 10 11 12 rings
6 22 23 24 25 26 27 rings
6 6 7 29 30 32 33 rings
6 8 31 34 35 36 37 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
37
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
6
> <PUBCHEM_CONFORMER_ID>
000014AB00000001
> <PUBCHEM_MMFF94_ENERGY>
127.2169
> <PUBCHEM_FEATURE_SELFOVERLAP>
65.975
> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18410860958077041852
10951579 204 18197238974742643908
11007060 377 18269849622327105530
11136131 41 18044936770771598434
11621639 254 13254505501323013082
12104220 1 18410571777702331213
12107183 9 18186798084917518398
12128747 34 18130230354994079454
12144603 126 17894916257231727846
12202916 173 18131347506142367149
13947947 74 18272087151057125825
15021287 119 16732703852714263934
15328829 1 17967526866235903152
15351339 4 18338230471684522579
15400415 2 17762632689221619973
15419008 47 17703511077306660712
15776043 110 17967251962395703306
15890870 6 18335419046485918677
16112460 7 18114460063985995098
19611394 137 18201999945758235216
21133410 221 17845067714652049024
21639891 77 18130510820416437024
21792964 463 17608105478808388188
21859007 373 18202281416502593174
23522609 53 17605017917245182908
23569943 247 16661465382439943786
3504750 166 18339919432792631702
42626532 9 17974577093311653163
5047190 69 18343860034915745032
5085150 59 18342738516023217790
6201320 215 18059005086968776344
6371009 1 18409733936799028949
9981440 41 18191600661755950473
> <PUBCHEM_SHAPE_MULTIPOLES>
720.71
23.61
5.87
1.43
55.18
0.71
-0.37
0.19
-5.12
-14.21
-2.53
2.61
-0.31
-1.28
> <PUBCHEM_SHAPE_SELFOVERLAP>
1568.426
> <PUBCHEM_SHAPE_VOLUME>
390.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$
5329098
-OEChem-02261818503D
32 34 0 0 0 0 0 0 0999 V2000
-0.6242 1.9331 -0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4938 -0.2565 1.1350 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7314 1.8167 -0.3147 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 -0.1310 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8784 -0.6116 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0016 -0.4199 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6863 -0.5723 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6566 0.7966 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4547 -0.9689 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7924 0.0363 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 1.3316 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9401 -0.1517 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7195 -1.5708 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0321 0.9131 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3853 -0.8900 -2.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7618 0.4660 1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1144 -1.4754 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7642 -0.2454 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2692 -2.0184 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0946 -0.2073 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8532 -0.0017 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9939 2.7785 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2299 -2.5237 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5312 1.8608 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6333 -0.2007 -2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0007 -1.9109 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 -0.8105 -3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8817 -0.3054 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4275 1.3879 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7452 0.6567 1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7068 -2.3631 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8492 -0.1993 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 9 2 0 0 0 0
4 11 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 13 2 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 14 2 0 0 0 0
9 19 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5329098
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.33
11 0.62
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 0.18
17 -0.15
18 -0.15
19 0.15
2 0.03
20 0.27
21 0.15
22 0.37
23 0.15
24 0.15
3 -0.55
31 0.15
32 0.15
4 -0.01
5 -0.2
6 0.03
7 -0.18
8 0.12
9 -0.11
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
5 2 5 7 10 12 rings
5 3 4 6 8 11 rings
6 6 8 13 14 17 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
2
> <PUBCHEM_CONFORMER_ID>
005150CA00000001
> <PUBCHEM_MMFF94_ENERGY>
54.0917
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.609
> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060414746442673447
11471102 20 18333726940396703414
11578080 2 17700377443371782521
11796584 16 15913340078630238510
12186901 62 15647043837991582303
12236239 1 18131631201506204359
12500047 106 16128656349132353623
12553582 1 18409162204174875078
12670546 56 17846491543348986360
13140716 1 18190742132047521762
13296908 3 17748820821736589834
13675066 3 18187083961850449153
13760787 5 18408321103449099716
14004511 7 18202566185218189619
14386348 63 17603304855836436971
15375462 189 18413669110668626872
15653759 3 16732980942397398135
16945 1 18335132142063871108
17844478 74 17313101964709731421
1813 80 18337403655561128780
18186145 218 17167855353314648474
18785283 64 17315370364435444100
19489759 90 15626220204489664907
200 152 18341039766357716820
20645477 70 18260536797748223694
21065201 7 15985105223332738638
21267235 1 18334584499643074082
212916 134 16343423908410276419
22094290 60 15068620487428615263
2297311 6 15574721265851440243
23175994 123 17894631444131959285
23184049 59 18410860957723418875
23402539 116 18411971456294211078
23493267 7 16371271247696245949
23557571 272 15051739720067672307
23559900 14 16153974743609316498
26918003 58 17822007605831979266
2838139 119 18267296540129501941
34797466 226 15410336705730198016
5104073 3 18339077202563869050
573450 72 17418369199136509903
6049 1 16950558908871847917
633830 44 18270127949572992404
7495541 125 16226055521769581012
77492 1 18060416954034530647
9862522 239 17986675866314484961
> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
9.39
1.53
1.37
0.63
0.25
-0.32
-0.45
2.66
0.73
-0.27
-1.85
-0.25
-1.42
> <PUBCHEM_SHAPE_SELFOVERLAP>
788.695
> <PUBCHEM_SHAPE_VOLUME>
192.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$
9549295
-OEChem-02261818503D
50 52 0 0 0 0 0 0 0999 V2000
3.1149 -1.1207 3.0606 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9668 -0.8914 0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9246 -1.9175 -0.4415 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1811 0.5429 -0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1991 -0.2392 -1.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7921 -0.4066 -0.1294 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 -0.6248 0.4341 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9593 2.6560 0.4938 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9175 1.3782 0.4246 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0529 0.2908 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6746 1.5401 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8108 -0.8691 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6638 0.2807 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9440 -0.2069 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1977 -0.7899 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8246 0.4414 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0638 1.5904 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3256 1.2633 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4081 -0.8276 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1679 -0.6955 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0043 -0.9854 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1633 -0.6050 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 -0.9191 1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5527 -0.5385 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4794 -0.4080 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6917 1.8910 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6201 2.5144 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2003 -3.1376 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7410 0.7934 -1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2706 -1.8028 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7318 -0.6183 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7693 -0.7819 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4975 1.8289 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1792 1.3533 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5721 2.5460 0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9463 -0.5462 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 -1.1604 2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6864 -0.4835 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0707 -0.3630 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9601 -0.7462 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5123 1.3460 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0135 2.9271 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8386 1.9009 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0497 3.4167 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5436 -3.1137 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9363 -3.9290 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6641 -3.4028 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3853 1.7511 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8287 0.8397 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4890 -0.0147 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 28 1 0 0 0 0
4 16 1 0 0 0 0
4 29 1 0 0 0 0
5 25 2 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
6 36 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
7 40 1 0 0 0 0
8 11 1 0 0 0 0
8 27 2 0 0 0 0
9 13 2 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 17 2 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 35 1 0 0 0 0
18 26 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
24 39 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
9549295
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
102
115
64
49
127
1
66
25
57
38
103
14
114
95
105
23
125
90
120
69
12
65
68
37
13
83
52
132
91
44
129
7
86
126
19
135
18
32
124
47
61
128
60
130
75
17
56
55
15
48
123
4
117
24
104
85
121
36
112
11
70
111
78
40
92
118
34
98
87
21
88
62
53
3
82
100
96
22
33
133
76
93
51
97
99
80
29
71
122
84
26
16
113
119
63
9
39
101
89
77
116
94
67
20
109
41
8
42
31
107
45
108
110
72
81
43
6
134
10
106
35
79
58
50
27
46
131
54
30
59
28
5
73
74
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
11 0.31
12 -0.15
13 0.39
14 0.3
15 0.08
16 0.08
17 -0.15
19 0.08
2 -0.17
20 0.12
21 -0.15
22 -0.15
23 0.18
24 -0.15
25 0.69
27 0.47
28 0.28
29 0.28
3 -0.36
30 0.15
35 0.15
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.37
44 0.15
5 -0.57
6 -0.73
7 -0.55
8 -0.62
9 -0.62
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 8 9 27 cation
6 10 11 12 15 16 17 rings
6 19 20 21 22 23 24 rings
6 8 9 10 11 13 27 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
29
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
3
> <PUBCHEM_CONFORMER_ID>
0091B5EF00000002
> <PUBCHEM_MMFF94_ENERGY>
102.5167
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.83
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14201404902515827566
10595046 47 18410013196157676874
11135609 187 17313098623504730795
11135926 11 16732698363445989523
11315181 36 18412548713110677977
12236239 1 17968095283345302579
12373685 5 14779263141886561449
12788726 201 18335981948931118345
13422730 43 18410006668102513466
13540713 4 15840122611647688550
13673619 4 16272208574691711472
13782708 43 17275383187911772278
150020 25 18060139851761879668
15183329 4 15410897345112286510
15328829 1 18040438784666002998
15419008 47 17418371381069652416
15461852 350 18341060683471116462
1577012 14 18113051628034223978
17686467 74 18337107985496120616
18681886 176 18340766026574986256
20511986 3 17749658594384917969
20554085 129 17894343407104668736
21150785 3 17917714600257266692
21267235 1 18342458162913354667
21403212 168 16877943841760262208
21792961 116 16988853744418051094
22224240 67 16588026827498201730
2297311 6 18060700568221543913
23557571 272 17988925514349223585
23559900 14 18343860031190041553
3004659 81 18407754846708658797
335352 9 18413100655643279069
34797466 226 17917436406672688580
4325135 7 18409731742254804813
46194498 28 17704354368982734184
5265222 85 17917428787327222966
5486654 2 18410290298731196667
5758199 1 17531249461423112362
9961470 85 17534638293905457908
> <PUBCHEM_SHAPE_MULTIPOLES>
555.27
23.93
2.24
1.51
25.45
0.25
0.83
6.16
-9.36
-2.59
0.25
1.97
-0.54
-1.49
> <PUBCHEM_SHAPE_SELFOVERLAP>
1183.524
> <PUBCHEM_SHAPE_VOLUME>
309.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10