sp-ido40.mol2 4.99 KiB
@<TRIPOS>MOLECULE
ZINC12921206_1
49 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C1 0.6216 -0.2760 -6.8683 C.ar 1 <1> -0.0541
2 C2 0.3683 -0.8994 -5.6124 C.ar 1 <1> -0.0469
3 C3 -0.4563 -9.3380 -7.8499 C.ar 1 <1> -0.0116
4 C4 -1.3323 -7.7730 -5.7131 C.ar 1 <1> 0.0052
5 C5 1.6788 0.6049 -6.8049 C.ar 1 <1> -0.0237
6 C6 1.0293 -0.0678 -2.1894 C.ar 1 <1> -0.0133
7 C7 1.2229 -0.9407 -3.2374 C.ar 1 <1> 0.0102
8 C8 1.3908 -2.2806 -2.7857 C.ar 1 <1> 0.0803
9 C9 0.4711 -8.6946 -7.0304 C.ar 1 <1> -0.0256
10 C10 0.0332 -7.9122 -5.9620 C.ar 1 <1> 0.0401
11 C11 -1.8217 -9.1987 -7.6011 C.ar 1 <1> 0.1619
12 C12 -2.2597 -8.4163 -6.5327 C.ar 1 <1> 0.1633
13 C13 1.2418 -0.4712 -4.6368 C.ar 1 <1> 0.0206
14 C14 1.3196 -2.3849 -1.4088 C.ar 1 <1> 0.1157
15 C15 1.6389 -4.5865 -1.3837 C.ar 1 <1> 0.1003
16 C16 1.6164 -3.4830 -3.5741 C.ar 1 <1> 0.2632
17 C17 0.6789 -6.4424 -4.0211 C.2 1 <1> 0.2371
18 C18 1.9274 -8.8602 -7.3213 C.3 1 <1> -0.0378
19 C19 -2.1874 -10.6131 -9.4777 C.3 1 <1> 0.0790
20 C20 -3.9546 -7.4559 -5.1686 C.3 1 <1> 0.0790
21 C21 1.9636 -5.9327 -3.3970 C.3 1 <1> 0.1040
22 N1 1.4391 -3.5205 -0.6696 N.ar 1 <1> -0.2298
23 N2 1.7329 -4.6371 -2.7763 N.ar 1 <1> -0.2898
24 N3 0.9585 -7.2517 -5.1191 N.am 1 <1> -0.2837
25 O1 1.6923 -3.4619 -4.7990 O.2 1 <1> -0.2669
26 O2 -0.4256 -6.1563 -3.5700 O.2 1 <1> -0.2735
27 O3 -2.7176 -9.8330 -8.4079 O.3 1 <1> -0.4914
28 O4 -3.5906 -8.2727 -6.2796 O.3 1 <1> -0.4914
29 S1 2.3612 0.6778 -5.2360 S.2 1 <1> -0.0966
30 S2 1.0512 -0.8647 -0.6747 S.2 1 <1> -0.0763
31 H1 0.0574 -0.4648 -7.7724 H 1 <1> 0.0623
32 H2 -0.4177 -1.6249 -5.4418 H 1 <1> 0.0629
33 H3 -0.1187 -9.9489 -8.6838 H 1 <1> 0.0658
34 H4 -1.6794 -7.1646 -4.8809 H 1 <1> 0.0674
35 H5 2.0837 1.2088 -7.6047 H 1 <1> 0.0693
36 H6 0.8746 1.0019 -2.2311 H 1 <1> 0.0700
37 H7 1.7520 -5.5673 -0.8940 H 1 <1> 0.1030
38 H8 2.2679 -8.0781 -8.0093 H 1 <1> 0.0278
39 H9 2.5235 -8.8023 -6.4025 H 1 <1> 0.0278
40 H10 2.1317 -9.8382 -7.7740 H 1 <1> 0.0278
41 H11 -3.0074 -11.0637 -10.0422 H 1 <1> 0.0660
42 H12 -1.5373 -11.3932 -9.0735 H 1 <1> 0.0660
43 H13 -1.6073 -9.9638 -10.1376 H 1 <1> 0.0660
44 H14 -5.0433 -7.4258 -5.0787 H 1 <1> 0.0660
45 H15 -3.5623 -6.4462 -5.3135 H 1 <1> 0.0660
46 H16 -3.5278 -7.8834 -4.2582 H 1 <1> 0.0660
47 H17 2.7361 -5.8372 -4.1665 H 1 <1> 0.0589
48 H18 2.3025 -6.6506 -2.6435 H 1 <1> 0.0589
49 H19 1.9385 -7.3938 -5.3543 H 1 <1> 0.1549
@<TRIPOS>BOND
1 1 2 ar
2 1 5 ar
3 2 13 ar
4 3 9 ar
5 3 11 ar
6 4 10 ar
7 4 12 ar
8 5 29 ar
9 6 7 ar
10 6 30 ar
11 7 8 ar
12 7 13 1
13 8 14 ar 14 8 16 ar
15 9 10 ar
16 9 18 1
17 10 24 1
18 11 12 ar
19 11 27 1
20 12 28 1
21 13 29 ar
22 14 22 ar
23 14 30 ar
24 15 22 ar
25 15 23 ar
26 16 23 ar
27 16 25 2
28 17 21 1
29 17 24 am
30 17 26 2
31 19 27 1
32 20 28 1
33 21 23 1
34 1 31 1
35 2 32 1
36 3 33 1
37 4 34 1
38 5 35 1
39 6 36 1
40 15 37 1
41 18 38 1
42 18 39 1
43 18 40 1
44 19 41 1
45 19 42 1
46 19 43 1
47 20 44 1
48 20 45 1
49 20 46 1
50 21 47 1
51 21 48 1
52 24 49 1