@<TRIPOS>MOLECULE
Pt{T(p-CH3-Ph)C}(p-C6H4CN)(p-C6H4CH3)
129 127 3 0 0
SMALL
NO_CHARGES
****
Generated from the CSD
@<TRIPOS>ATOM
1 Pt1 8.7088 6.0412 5.1685 Pt 1 RES1 0.0000
2 N1 9.2417 4.5943 6.3587 N.2 1 RES1 0.0000
3 N2 10.3541 5.9132 4.0929 N.2 1 RES1 0.0000
4 N3 7.9558 7.5108 4.0953 N.2 1 RES1 0.0000
5 N4 7.1730 5.9904 6.3643 N.2 1 RES1 0.0000
6 C1 8.3859 4.2545 7.3495 C.2 1 RES1 0.0000
7 C2 8.9984 3.1812 8.0673 C.2 1 RES1 0.0000
8 H2A 8.6319 2.7226 8.8130 H 1 RES1 0.0000
9 C3 10.2243 2.9325 7.4753 C.2 1 RES1 0.0000
10 H3A 10.8538 2.2758 7.7508 H 1 RES1 0.0000
11 C4 10.3793 3.8420 6.3701 C.2 1 RES1 0.0000
12 C5 11.4043 4.0728 5.4288 C.2 1 RES1 0.0000
13 C6 11.3784 5.0433 4.3755 C.2 1 RES1 0.0000
14 C7 12.4031 5.3008 3.3985 C.2 1 RES1 0.0000
15 H7A 13.2388 4.8513 3.3389 H 1 RES1 0.0000
16 C8 11.9751 6.2941 2.5750 C.2 1 RES1 0.0000
17 H8A 12.4556 6.6598 1.8416 H 1 RES1 0.0000
18 C9 10.6683 6.6915 3.0137 C.2 1 RES1 0.0000
19 C10 9.8273 7.7215 2.5027 C.2 1 RES1 0.0000
20 C11 8.5566 8.0926 3.0061 C.2 1 RES1 0.0000
21 C12 7.6498 9.0980 2.5177 C.2 1 RES1 0.0000
22 H12A 7.7883 9.6621 1.7655 H 1 RES1 0.0000
23 C13 6.5532 9.0924 3.3322 C.2 1 RES1 0.0000
24 H13A 5.7964 9.6600 3.2464 H 1 RES1 0.0000
25 C14 6.7338 8.0857 4.3409 C.2 1 RES1 0.0000
26 C15 5.8315 7.7481 5.4087 C.2 1 RES1 0.0000
27 C16 6.0498 6.7628 6.3843 C.2 1 RES1 0.0000
28 C17 5.2785 6.2816 7.5095 C.2 1 RES1 0.0000
29 H17A 4.4332 6.6141 7.7889 H 1 RES1 0.0000
30 C18 5.9800 5.2598 8.1068 C.2 1 RES1 0.0000
31 H18A 5.7093 4.7651 8.8710 H 1 RES1 0.0000
32 C19 7.1938 5.0781 7.3680 C.2 1 RES1 0.0000
33 C20 12.6257 3.2246 5.5068 C.2 1 RES1 0.0000
34 C21 13.8636 3.7834 5.8095 C.2 1 RES1 0.0000
35 H21A 13.9279 4.7107 6.0052 H 1 RES1 0.0000
36 C22 15.0028 2.9922 5.8276 C.2 1 RES1 0.0000
37 H22A 15.8386 3.3852 6.0524 H 1 RES1 0.0000
38 C23 14.9461 1.6454 5.5274 C.2 1 RES1 0.0000
39 C24 13.7207 1.0902 5.2358 C.2 1 RES1 0.0000
40 H24A 13.6622 0.1639 5.0337 H 1 RES1 0.0000
41 C25 12.5665 1.8680 5.2318 C.2 1 RES1 0.0000
42 H25A 11.7288 1.4641 5.0391 H 1 RES1 0.0000
43 C26 10.3506 8.5054 1.3488 C.2 1 RES1 0.0000
44 C27 10.7302 7.8942 0.1499 C.2 1 RES1 0.0000
45 H27A 10.6507 6.9514 0.0562 H 1 RES1 0.0000
46 C28 11.2219 8.6534 -0.9099 C.2 1 RES1 0.0000
47 H28A 11.4702 8.2208 -1.7184 H 1 RES1 0.0000
48 C29 11.3558 10.0313 -0.8055 C.2 1 RES1 0.0000
49 C30 10.9921 10.6367 0.3874 C.2 1 RES1 0.0000
50 H30A 11.0857 11.5772 0.4803 H 1 RES1 0.0000
51 C31 10.4917 9.8945 1.4476 C.2 1 RES1 0.0000
52 H31A 10.2425 10.3350 2.2513 H 1 RES1 0.0000
53 C32 4.5794 8.5496 5.4678 C.2 1 RES1 0.0000
54 C33 3.6207 8.4355 4.4719 C.2 1 RES1 0.0000
55 H33A 3.7317 7.7867 3.7866 H 1 RES1 0.0000
56 C34 2.5051 9.2529 4.4641 C.2 1 RES1 0.0000
57 H34A 1.8590 9.1537 3.7739 H 1 RES1 0.0000
58 C35 2.3133 10.2116 5.4426 C.2 1 RES1 0.0000
59 C36 3.2423 10.2966 6.4644 C.2 1 RES1 0.0000
60 H36A 3.1144 10.9296 7.1599 H 1 RES1 0.0000
61 C37 4.3638 9.4681 6.4905 C.2 1 RES1 0.0000
62 H37A 4.9832 9.5314 7.2088 H 1 RES1 0.0000
63 C38 16.2002 0.7952 5.5448 C.3 1 RES1 0.0000
64 H38A 15.9727 -0.1261 5.3019 H 1 RES1 0.0000
65 H38B 16.5912 0.8102 6.4439 H 1 RES1 0.0000
66 H38C 16.8461 1.1532 4.9014 H 1 RES1 0.0000
67 C39 11.8689 10.8491 -1.9676 C.3 1 RES1 0.0000
68 H39A 11.8956 11.7955 -1.7147 H 1 RES1 0.0000
69 H39B 11.2724 10.7339 -2.7371 H 1 RES1 0.0000
70 H39C 12.7709 10.5491 -2.2060 H 1 RES1 0.0000
71 C40 1.1155 11.1180 5.3871 C.3 1 RES1 0.0000
72 H40A 1.1343 11.7316 6.1503 H 1 RES1 0.0000
73 H40B 0.2965 10.5803 5.4198 H 1 RES1 0.0000
74 H40C 1.1337 11.6332 4.5533 H 1 RES1 0.0000
75 C41 9.6191 7.4501 6.4785 C.3 1 RES1 0.0000
76 C42 10.9235 7.2813 6.9469 C.2 1 RES1 0.0000
77 H42A 11.4304 6.5342 6.6542 H 1 RES1 0.0000
78 C43 11.4943 8.1898 7.8356 C.2 1 RES1 0.0000
79 H43A 12.3839 8.0560 8.1405 H 1 RES1 0.0000
80 C44 10.7678 9.2970 8.2808 C.2 1 RES1 0.0000
81 C45 9.4565 9.4630 7.8509 C.2 1 RES1 0.0000
82 H45A 8.9442 10.1991 8.1641 H 1 RES1 0.0000
83 C46 8.8930 8.5499 6.9610 C.2 1 RES1 0.0000
84 H46A 7.9964 8.6761 6.6741 H 1 RES1 0.0000
85 C47 11.3903 10.3239 9.1193 C.3 1 RES1 0.0000
86 C48 7.7535 4.6084 3.9338 C.3 1 RES1 0.0000
87 C49 8.3814 3.4182 3.5571 C.2 1 RES1 0.0000
88 H49A 9.2836 3.2655 3.8138 H 1 RES1 0.0000
89 C50 7.7114 2.4507 2.8147 C.2 1 RES1 0.0000
90 H50A 8.1631 1.6510 2.5721 H 1 RES1 0.0000
91 C51 6.3954 2.6343 2.4213 C.2 1 RES1 0.0000
92 C52 5.7600 3.8062 2.7949 C.2 1 RES1 0.0000
93 H52A 4.8554 3.9510 2.5413 H 1 RES1 0.0000
94 C53 6.4276 4.7771 3.5361 C.2 1 RES1 0.0000
95 H53A 5.9697 5.5735 3.7775 H 1 RES1 0.0000
96 C54 5.6582 1.6024 1.6350 C.3 1 RES1 0.0000
97 C1H 8.6025 3.3483 -0.5365 C.3 2 RES2 0.0000
98 H1HA 9.5523 3.2141 -0.3299 H 2 RES2 0.0000
99 H1HB 8.4680 3.2970 -1.5063 H 2 RES2 0.0000
100 H1HC 8.0714 2.6511 -0.0961 H 2 RES2 0.0000
101 C2H 8.1714 4.6891 -0.0417 C.3 2 RES2 0.0000
102 H2HA 8.7279 5.3818 -0.4803 H 2 RES2 0.0000
103 H2HB 8.3438 4.7393 0.9317 H 2 RES2 0.0000
104 C3H 6.7087 5.0111 -0.2936 C.3 2 RES2 0.0000
105 H3HA 6.1531 4.2869 0.0924 H 2 RES2 0.0000
106 H3HB 6.5496 5.0233 -1.2707 H 2 RES2 0.0000
107 C1H 4.3569 8.0069 0.5365 C.3 2 RES2 0.0000
108 H1HA 3.4070 8.1411 0.3299 H 2 RES2 0.0000
109 H1HB 4.4914 8.0582 1.5063 H 2 RES2 0.0000
110 H1HC 4.8880 8.7041 0.0961 H 2 RES2 0.0000
111 C2H 4.7880 6.6662 0.0417 C.3 2 RES2 0.0000
112 H2HA 4.2315 5.9734 0.4803 H 2 RES2 0.0000
113 H2HB 4.6156 6.6160 -0.9317 H 2 RES2 0.0000
114 C3H 6.2506 6.3441 0.2936 C.3 2 RES2 0.0000
115 H3HA 6.8062 7.0683 -0.0924 H 2 RES2 0.0000
116 H3HB 6.4097 6.3320 1.2707 H 2 RES2 0.0000
117 Cl1 8.3570 5.5404 0.2356 Cl 3 RES3 0.0000
118 Cl2 8.9149 2.8792 -0.6942 Cl 3 RES3 0.0000
119 C1S 7.7318 4.1623 -0.6235 C.3 3 RES3 0.0000
120 H1SA 7.4836 4.4320 -1.5425 H 3 RES3 0.0000
121 H1SB 6.9161 3.8332 -0.1704 H 3 RES3 0.0000
122 N5 11.8721 11.1908 9.5906 N.3 3 RES3 0.0000
123 H47A 10.7308 11.0176 9.3314 H 3 RES3 0.0000
124 H47B 12.1435 10.7264 8.6372 H 3 RES3 0.0000
125 H47C 11.7137 9.9166 9.9495 H 3 RES3 0.0000
126 N6 5.3044 0.8835 0.9589 N.3 3 RES3 0.0000
127 H54A 4.7468 1.9176 1.4555 H 3 RES3 0.0000
128 H54B 5.6213 0.7678 2.1462 H 3 RES3 0.0000
129 H54C 6.1216 1.4463 0.7849 H 3 RES3 0.0000
@<TRIPOS>BOND
1 1 2 un
2 1 3 un
3 1 4 un
4 1 5 un
5 1 75 1
6 1 86 1
7 2 6 un
8 2 11 un
9 3 13 un
10 3 18 un
11 4 20 un
12 4 25 un
13 5 27 un
14 5 32 un
15 6 7 un
16 6 32 un
17 7 8 1
18 7 9 un
19 9 10 1
20 9 11 un
21 11 12 un
22 12 13 un
23 12 33 un
24 13 14 un
25 14 15 1
26 14 16 un
27 16 17 1
28 16 18 un
29 18 19 un
30 19 20 un
31 19 43 un
32 20 21 un
33 21 22 1
34 21 23 un
35 23 24 1
36 23 25 un
37 25 26 un
38 26 27 un
39 26 53 un
40 27 28 un
41 28 29 1
42 28 30 un
43 30 31 1
44 30 32 un
45 33 34 un
46 33 41 un
47 34 35 1
48 34 36 un
49 36 37 1
50 36 38 un
51 38 39 un
52 38 63 1
53 39 40 1
54 39 41 un
55 41 42 1
56 43 44 un
57 43 51 un
58 44 45 1
59 44 46 un
60 46 47 1
61 46 48 un
62 48 49 un
63 48 67 1
64 49 50 1
65 49 51 un
66 51 52 1
67 53 54 un
68 53 61 un
69 54 55 1
70 54 56 un
71 56 57 1
72 56 58 un
73 58 59 un
74 58 71 1
75 59 60 1
76 59 61 un
77 61 62 1
78 63 64 1
79 63 65 1
80 63 66 1
81 67 68 1
82 67 69 1
83 67 70 1
84 71 72 1
85 71 73 1
86 71 74 1
87 75 76 1
88 75 83 1
89 76 77 1
90 76 78 un
91 78 79 1
92 78 80 un
93 80 81 un
94 80 85 1
95 81 82 1
96 81 83 un
97 83 84 1
98 86 87 1
99 86 94 1
100 87 88 1
101 87 89 un
102 89 90 1
103 89 91 un
104 91 92 un
105 91 96 1
106 92 93 1
107 92 94 un
108 94 95 1
109 97 98 1
110 97 99 1
111 97 100 1
112 97 101 1
113 101 102 1
114 101 103 1
115 101 104 1
116 104 105 1
117 104 106 1
118 104 114 1
119 107 108 1
120 107 109 1
121 107 110 1
122 107 111 1
123 111 112 1
124 111 113 1
125 111 114 1
126 114 115 1
127 114 116 1
@<TRIPOS>SUBSTRUCTURE
1 RES1 1 GROUP 0 **** **** 0
2 RES2 97 GROUP 0 **** **** 0
3 RES3 117 GROUP 0 **** **** 0
@<TRIPOS>CRYSIN
10.4746 11.6239 18.2464 87.7520 83.4820 77.6570 2 1