15606
 OpenBabel05082101303D

 32 31  0  0  0  0  0  0  0  0999 V2000
    2.2176   -1.4791   -0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    0.3428    0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    1.5022    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    0.7948   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    2.4502    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405   -0.1339   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    1.6955   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -1.1896    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    0.5853    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -2.0921    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366   -0.1708    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -2.3053   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109    0.8007    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    2.0979    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    1.5422   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    0.1923   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883    3.2363   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    2.9448    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587   -0.6204   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    0.4599   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    2.4157   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    1.2954   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700   -0.7298    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -1.7975    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.9886    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -0.1428    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -2.6197   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -1.5142    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791   -2.8405    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548   -1.9414   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033   -3.3199   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974   -2.3292    0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15606

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
155
77
121
83
158
60
22
5
54
18
71
118
14
119
42
130
41
36
154
19
153
85
117
159
13
78
35
23
101
20
44
6
152
75
110
139
134
53
136
46
109
68
11
9
97
107
100
105
58
157
72
98
30
82
17
132
148
156
50
55
29
113
12
81
147
26
87
102
65
61
63
108
89
120
92
115
112
84
16
104
124
4
76
37
51
128
7
99
79
146
131
126
66
90
39
2
57
95
34
8
40
140
56
3
149
10
67
125
21
145
151
133
137
129
49
150
103
135
27
106
143
91
94
122
24
88
45
15
73
69
31
48
43
70
116
52
144
93
74
59
141
33
38
138
62
142
123
86
114
80
64
47
96
25
28
32
127
111

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.28
2 -0.57
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00003CF60000004D

>  <PUBCHEM_MMFF94_ENERGY>
7.3932

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18116711820538212141
13275264 69 17060340686787510737
14251705 54 18410295834653949231
14251710 61 18411423890507702423
14251731 5 18410863139635916159
14350558 41 18334577996508687029
14916288 52 18124598574257920534
17859628 97 16680636157089456107
19107657 162 18411411817349027307
19766037 51 18261971724788646743
20201158 50 18335696178396059475
20645477 70 17974835474839828711
20711983 138 18271236132533912841
20871998 22 18411703213921841729
21354914 83 18338518538634230902
21665056 4 17688589360119161925
221490 88 18341896226234936350
23500284 5 18342743996464524753
23530152 11 17184192180464109565
27216 239 10519402131216954543
4416823 128 18263362645863180323
474229 33 18339355379512026336
8809292 202 18124314904663002718

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.04
2.78
0.84
0.77
0.31
-0.06
5.83
-0.03
-0.03
0.09
0.32
-0.01
0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
427.379

>  <PUBCHEM_SHAPE_VOLUME>
150.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
