642117
 OpenBabel05082101313D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.5029    0.0451   -1.0429 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214    1.1209    0.3914 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -0.6675    0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    0.1092   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296   -0.0049   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    0.4463    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -0.9871   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    0.8813   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219    0.5317    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -0.8172    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454    0.9814    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -0.6450    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773   -2.2648   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    1.9627   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1534    1.0818    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720   -1.7739    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373    1.9156    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -1.2422    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -2.0995   -2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -2.9314   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -2.7790   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    2.9308   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    2.0182   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    1.8011   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0174    1.2348    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4459    0.3983    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954    2.0447    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023   -2.3489    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8382   -1.2497    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -2.4791    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  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
M  END
>  <PUBCHEM_COMPOUND_CID>
642117

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
75
64
39
56
65
58
67
97
66
16
94
7
48
71
6
8
33
77
90
26
79
99
11
88
63
98
62
17
91
9
53
80
2
61
52
50
21
49
10
60
24
84
76
55
81
70
25
14
85
54
74
51
86
45
30
68
96
78
87
3
59
5
38
40
57
47
37
95
41
4
83
31
93
82
18
44
72
34
89
15
46
92
27
43
13
69
29
12
19
28
36
32
20
23
22
73
42
35

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.05
10 -0.04
11 -0.15
12 -0.15
13 0.18
14 0.18
15 0.18
16 0.18
17 0.15
18 0.15
2 -0.05
3 -0.28
4 -0.28
5 0.05
6 0.05
7 -0.04
8 -0.04
9 -0.04

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
5 3 5 7 9 11 rings
5 4 6 8 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0009CC4500000040

>  <PUBCHEM_MMFF94_ENERGY>
8.0942

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342452660242934751
10912923 1 18412546547782561477
12236239 1 18412268341666476552
12346177 29 17489295417579646261
12616971 3 18333449841643520688
12633257 1 18202566172454834385
128620 24 13767925723612584929
13167823 11 18408322202581140051
13675066 3 15985104136626728725
13760787 19 18341056297338861524
13760787 5 18259983786127053245
14350574 20 16950569844180232744
15375358 24 15626219113293743152
15375462 189 18334289851310433912
16988056 13 8346819995931551551
1813 80 17968386645336423814
18186145 218 16008744710513618096
18915474 69 18335977670621282622
19026448 5 18410575123365426469
19050596 39 18412543214771817275
19078846 21 18131631201116145656
19422 9 18410007775470872142
20279233 1 15339119047927630524
20281475 54 18337666511617188471
20645477 70 17531236288336474142
212916 134 17489586719468013995
22646028 1 18410568496267720846
23503953 91 18272366464519762536
23559900 14 17416988169561076708
3268164 11 12829483779468055243
351380 3 18260544477286743482
42 15 18272366451819470458
5104073 3 18201154446505524035
5281201 14 16877660154263497388
573450 72 18201434796454003455
5924683 9 17346019178382684327
633830 44 17240194435098371789

>  <PUBCHEM_SHAPE_MULTIPOLES>
325.23
11.55
1.84
1.34
0.54
0.5
-0.14
1.58
3.03
-0.3
-0.46
0.05
-0.02
-2.81

>  <PUBCHEM_SHAPE_SELFOVERLAP>
659.049

>  <PUBCHEM_SHAPE_VOLUME>
195.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
