6430879
 OpenBabel05082101313D

 30 29  0  0  1  0  0  0  0  0999 V2000
   -0.1305    1.8168   -0.8026 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -0.1040   -0.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600   -1.0445   -0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    0.4265   -0.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0856    0.9490    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370   -0.1508    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -0.5721    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -0.9766   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188   -1.1655   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -0.1201   -1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   -0.1460   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    1.0875    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -0.0619   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005    1.4741    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    1.6980    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.8064    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    0.3172    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -0.0783    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -1.4161    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371   -1.7488    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -1.5130   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -1.6969   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -1.8831    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514    0.4561   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    0.5724   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -0.7604   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182    2.4152   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884    1.9683    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077    1.1724    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314    1.0173    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6430879

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
95
156
10
55
79
101
40
9
174
142
27
86
73
132
130
137
170
3
107
150
125
104
109
161
152
83
34
100
97
122
165
63
110
78
29
85
173
68
103
139
50
81
67
116
113
114
15
14
134
16
168
99
149
163
102
167
54
32
42
93
56
157
51
21
4
13
92
129
72
62
87
80
60
119
154
44
2
126
169
160
143
76
90
158
6
20
31
96
77
151
11
19
135
65
88
59
5
164
145
74
61
105
120
22
84
148
38
118
106
124
123
58
45
66
127
140
89
70
24
53
115
136
71
112
141
52
43
46
57
47
7
18
153
48
64
82
128
30
28
155
49
171
131
121
33
144
17
8
94
172
25
69
162
166
175
108
23
12
133
138
26
111
36
98
75
39
37
117
35
41
159
91
147
146

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
11 0.66
12 0.06
2 -0.43
27 0.18
3 -0.57
4 0.23
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0062209F0000009C

>  <PUBCHEM_MMFF94_ENERGY>
28.8804

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 18410862057382622810
11062470 55 11167944679693770003
11543360 7 14490475308991585027
12032990 46 18334857233775677379
124424 183 16630524020762527721
12932764 1 17895177926990694434
13675066 3 16988838384681154706
13760787 5 17458061538723448730
14144814 61 18335693949154993779
14993402 34 18187364350189741479
17834072 8 17846500279417922277
18186145 218 18342733013927037768
18511873 20 18060418014675109968
19026448 4 17203322321124049466
19107657 47 15052015649919902306
1986462 14 18272933812794033983
20281475 54 18408882906546285826
20645477 70 16774083964504768886
20671657 1 18118132595514481445
20724930 37 13039190299228113678
207724 885 18260545653891192617
21256008 23 17894922814534004177
21293036 1 17167865270520716052
23402539 116 18411974745811742671
23532345 42 18336820978775489064
23557571 272 16845301544612588217
265663 24 14548731798564910605
42 15 17846781814503050003
449060 50 17916294108185148976
57812782 119 15554448483332540610
7364860 26 18194683889660028884

>  <PUBCHEM_SHAPE_MULTIPOLES>
239.07
7.93
1.44
1.01
0.02
0.44
0.08
-1.5
-0.44
-0.42
-0.17
0.51
0.13
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.745

>  <PUBCHEM_SHAPE_VOLUME>
154.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
