213021
-OEChem-12292200143D
26 26 0 0 0 0 0 0 0999 V2000
-4.6877 -1.3297 0.9236 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1947 1.4210 -0.1630 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 0.6658 0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 -0.6162 -0.4898 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0789 -2.3005 0.1665 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2504 1.1361 -1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9798 0.4620 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1945 0.4990 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 2.6586 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 -0.9161 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0594 1.2085 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0764 0.8190 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1931 -1.5115 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2313 -0.6837 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2809 -1.5123 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7077 0.5165 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0292 2.0623 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7060 2.4434 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1396 3.2471 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8485 3.2976 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2190 -1.5433 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0637 2.2921 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7855 0.1689 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0039 1.8540 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1272 0.6370 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2629 -2.5916 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 11 1 0 0 0 0
3 14 2 0 0 0 0
4 8 2 0 0 0 0
4 15 1 0 0 0 0
5 15 3 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 13 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
213021
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
31
38
10
16
54
59
48
24
63
30
51
50
47
62
64
28
32
15
52
9
37
45
42
17
53
43
27
40
58
8
41
61
18
44
19
55
3
57
6
39
46
23
26
2
60
22
5
7
14
11
25
4
29
49
35
21
20
12
13
36
33
34
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 0.16
12 0.06
13 -0.15
14 0.49
15 0.66
2 -0.79
21 0.15
22 0.15
26 0.15
3 -0.62
4 -0.56
5 -0.56
6 0.51
7 -0.14
8 0.44
9 0.37
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 5 acceptor
3 2 4 8 cation
3 4 5 15 cation
6 3 7 10 11 13 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0003401D00000001
> <PUBCHEM_MMFF94_ENERGY>
39.6492
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.417
> <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 18260834799510740835
12251169 10 18199751504233915269
12382932 28 18342161289661548192
12507560 14 18131071532733646045
12507560 40 18341891892043144545
12892183 10 18202281424475661257
12897270 3 8358265855750889981
13296908 3 18408598141529460092
13533116 47 18267028426537144691
13571099 52 12103846747941834285
14251731 5 18336267847181006210
14252887 29 18261392299155860584
15061688 2 10663809759321086054
15375462 189 18412828014475175844
16945 1 18269265940492830029
17804303 29 18410581656163599583
17841504 4 18341612645922390845
1813 80 17458064871686649124
19422 9 18186812348134325124
19784866 135 18122340186417356546
20281475 54 18333456434349813492
20361792 2 16805313427037385253
20449540 30 8430304762750071119
20559304 39 18339368585734861557
20645477 70 18115578400328438823
20871998 22 18334855030457526052
22445834 79 18340769363637903223
2748010 2 18268131111691792516
31174 14 18340205314236462861
328317 168 10375864152343894043
43658 37 8430304710920436430
4416823 128 18335422344161049574
5262128 65 12541241196908375642
7097593 13 18200591518016252455
7364860 26 18267870664753896916
83771 10 18335423435293602950
> <PUBCHEM_SHAPE_MULTIPOLES>
290.64
7.48
2.35
1.03
2.4
0.14
-0.08
-4.74
-2.57
-1.68
-0.21
-0.13
0.19
0.69
> <PUBCHEM_SHAPE_SELFOVERLAP>
583.248
> <PUBCHEM_SHAPE_VOLUME>
170.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$