62106
 OpenBabel05082101303D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.4020   -2.2093   -0.3613 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    0.1774    0.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    1.1381   -0.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -1.6411   -1.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -1.0361   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346   -0.8357    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    0.6289   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -0.0850   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -1.4773    2.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003    1.7395   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    0.1307    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -1.1937   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    0.5152    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    1.9090    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    2.2394    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889    0.0632   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204   -2.5423    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -1.3802    2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137   -1.0236    2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.4527   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094    2.6144   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    2.0312   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   -0.1029    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    2.5877    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    3.1636   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62106

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
72
54
47
93
39
37
74
50
96
13
70
88
76
87
99
86
94
46
73
63
32
75
53
4
80
92
14
25
52
91
95
57
61
5
84
64
43
33
38
83
49
35
2
27
3
81
78
8
41
98
51
30
100
90
48
24
62
34
60
42
6
69
7
23
45
79
89
36
85
82
65
18
71
44
77
21
19
40
31
56
28
11
29
67
22
12
68
15
59
16
66
9
17
10
20
97
55
58

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.2
10 0.18
11 0.05
12 0.8
13 -0.15
14 -0.15
15 -0.01
16 0.15
2 -0.28
23 0.15
24 0.15
25 0.15
3 -0.28
4 -0.57
5 0.05
6 -0.04
7 -0.04
8 -0.15
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
5 2 5 6 7 8 rings
5 3 11 13 14 15 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>
0000F29A00000048

>  <PUBCHEM_MMFF94_ENERGY>
21.2551

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17480877328702515094
12716301 132 17604155830834191137
13294875 104 17391889497633068657
13693222 7 17988079018632723808
14614273 12 17769083889002412870
14648413 74 18334299781322515812
14817 1 11550241977742364419
15775835 57 17632014259815597369
15852999 172 17772159120098983858
16945 1 18125711301752487799
18219364 16 18342183262429417330
19049666 15 18263082132610990913
20511035 2 18334006211775694526
21130352 189 18270961228772567718
21947302 44 18337375059589802141
220403 375 17983833843156310914
23175994 123 18125179159694796694
23419403 2 15953664809091251654
23493267 7 17894915109615798072
23526113 38 18191313667039551151
25 1 18047190744101693373
25610 171 17749676315098098195
2748010 2 18410013264286056732
2803657 2 16176197793056358037
31174 14 18197802052911892147
430814 3 16698962133995872443
568465 68 18337690632502195666
5845 1 7969396068197024574
63268167 104 18060699472661894358
6992083 37 16628850465117696942
7832392 63 17698146371323221661
81228 2 17677056858050102819

>  <PUBCHEM_SHAPE_MULTIPOLES>
294.93
4.29
2.45
1.59
0.99
0.19
-0.63
1.28
0.16
-0.59
0.11
0.37
-0.31
1.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
620.929

>  <PUBCHEM_SHAPE_VOLUME>
169.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
