12741
 OpenBabel05082101303D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -1.7358   -1.8719   -0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.0272    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859    1.1485   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    1.5427   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    0.6025   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    1.3908    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -0.8648    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -0.0744    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -1.4022    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -0.9317   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -0.5667   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    1.5751    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921   -0.0217    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093    2.1999   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    0.6047   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    1.0269   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490    2.6058   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715    0.7073   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805    1.2021    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    1.9581    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    1.8260    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -1.0040    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -1.4706   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -0.1481    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609   -0.5109    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153   -1.3354   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345   -2.4533    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -0.8409    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981   -0.4068    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.3321   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203   -1.3886   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12741

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
88
42
91
92
117
58
60
55
78
3
59
113
69
110
45
29
99
84
20
71
21
11
94
123
30
9
119
10
108
116
7
81
4
51
100
132
14
86
5
136
76
114
70
62
137
31
79
50
93
83
103
34
47
33
43
77
44
54
56
67
8
115
27
61
102
2
133
12
75
105
96
65
53
64
40
97
112
52
35
73
85
19
57
49
39
28
16
127
41
6
89
118
124
104
66
22
72
26
98
17
32
13
130
90
63
25
48
74
87
131
37
106
109
135
15
125
126
120
24
80
36
68
38
82
18
95
101
23
128
121
122
46
134
129
107
111

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.45
11 0.06
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000031C50000002A

>  <PUBCHEM_MMFF94_ENERGY>
4.3581

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16343715343089319793
11137873 295 17821731610959237921
11769659 78 18409448072781920688
12932764 1 18339379516674718504
13549 16 18261380175053995245
13897977 13 10231762205894843619
177051 138 18343302548534685702
17834072 14 18270099288670578853
18619055 16 18336265764016015469
20645477 70 18186801396131458326
20653085 51 14779550127390604005
20671657 53 18335420187860782764
20828058 19 18411417323460326901
22485316 2 18411980299262751236
232386 152 18342183258535026060
23500284 5 18268160923043956819
23552423 10 17978518855550871133
23598291 2 18188225199439141860
9882013 296 16343413003435428008

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7.02
1.86
0.97
3.97
0.12
-0.09
3.53
0.07
0.03
0.09
-0.33
-0.06
-0.91

>  <PUBCHEM_SHAPE_SELFOVERLAP>
398.033

>  <PUBCHEM_SHAPE_VOLUME>
142

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
