60182299
  -OEChem-04272400283D

 32 34  0     1  0  0  0  0  0999 V2000
    1.4904    1.4525   -0.5689 S   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0405    0.3287   -0.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    2.4831    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    2.5583   -0.1248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    2.1551    0.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -0.1715    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -0.5088    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    1.4599   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758   -0.8959   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -0.4351    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586   -0.1073    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796    0.8470   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342   -1.2094   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231   -0.7485    1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    0.3321    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969   -1.4693   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078   -1.1358    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7071   -0.5907    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402   -2.3919   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453   -1.9527    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.9336   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622   -0.1758    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -0.9595   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228   -0.1331    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894   -1.5113   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0257   -0.6907    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.3889    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933   -1.8491   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   -1.3798   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7234   -0.2489    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -3.4527   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2577   -2.6712    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60182299

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
25
48
50
31
58
22
78
8
51
76
56
59
64
52
19
63
23
57
2
42
7
17
75
5
39
55
4
54
79
44
34
38
16
11
40
35
21
28
70
65
29
12
3
13
18
71
36
20
68
41
67
15
77
72
33
61
46
32
47
69
37
66
73
10
62
6
14
24
53
43
74
30
45
9
60
27
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 0.3
10 -0.15
11 0.05
12 0.43
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.5
30 0.15
31 0.15
32 0.15
4 -0.34
5 -0.34
6 0.34
7 -0.14
8 0.49
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
5 2 4 5 8 12 rings
6 11 15 16 18 19 20 rings
6 7 9 10 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03964F1B00000001

> <PUBCHEM_MMFF94_ENERGY>
41.5375

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18334856099751375949
11056379 131 18265056829735651220
12236239 1 17676209035552835318
12596602 18 14620789418420582999
12760667 363 18413105070215401575
13288520 33 18409731742391792237
13402501 40 18272374156891319934
13685833 64 18335424599361739003
13740256 8 18410294722204340716
13862211 1 18408601483304582395
14123256 34 18410020948093812595
1420 369 18410011061131467883
14251740 57 18268989963163889939
14251751 18 18411135848483427824
14251752 14 17240756247180612343
14251764 30 18270403785473992446
14341114 176 17275103929633454098
15183329 4 11098124536358207840
15196674 1 18337954601328773039
15352361 1 18410575093348166983
15537594 2 18114185194325776051
17138139 8 17531803679233794226
17492 89 17978511159423592507
17857418 61 18334857225059018783
1813 80 17531519988143473157
18222031 100 18186522094687664020
193927 3 18409174332793292883
200 152 16515685507477594692
20028762 73 18271804665571130551
20374829 77 18335138696041403499
20403669 9 18410857672068344623
21033648 29 17059757919854628258
21054139 6 17967814917145550066
21267235 1 18335990839465895755
2297311 6 18342747277866738740
23016692 55 18409456881596165438
23198884 109 14779546769079353007
23522609 53 18046097962329968052
23557571 272 18129669590815105644
23559900 14 18338229470598894345
25147074 1 18261974988684730316
2767999 5 10592043535690601483
2838139 119 8502374399580793770
3004659 81 18186522128493430094
312425 54 17917720041258521459
314173 85 18343301461702348373
335352 9 18409448077709891133
3411729 13 18194677288770146296
3421961 26 18341331209679760624
351380 3 18186519903695427226
4325135 7 18334297596059706164
465052 167 18341338871864233830
5104073 3 18270972366123946337
559249 180 18407757024394188867
59682541 35 18341322406030454544
59682541 52 13262663812901891914
7970288 3 18335417971774228690
9709674 26 18117561958049115299

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
15.08
2.43
0.94
2.72
0.92
0.04
-10.44
1.35
-1.69
-0.13
1.37
-0.19
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
840.074

> <PUBCHEM_SHAPE_VOLUME>
218.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$