6437648
 OpenBabel05082101313D

 43 42  0  0  1  0  0  0  0  0999 V2000
    1.5112    0.2222   -0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728    0.5972   -1.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    1.0603    0.5303 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4517   -0.0728    1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -1.9396   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410   -1.5849   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -1.1252    1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    2.2742    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030    0.6171   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151   -1.3004    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -0.6301   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -0.2451   -1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293    0.3542    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -2.4146    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522    1.0811    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663    2.5648    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216    0.5415   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    1.3588    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    0.2887    2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -0.3723    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -3.0090    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -1.7926   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485   -1.4680    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -1.3165    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    2.0216    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    2.6921    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    3.0600    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -1.7579    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -2.0538    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445   -1.0415    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -0.0744   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -1.0988   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302    0.5606   -2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517    0.8731    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -2.2570   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -2.2002    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -3.4802    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395    2.8183   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357    2.9263    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939    3.1089    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904    1.0119    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237   -0.5399   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1540    0.7527   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  6  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437648

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
94
1
162
22
52
129
150
114
111
75
147
86
134
26
84
107
115
183
190
8
79
186
196
96
74
141
43
15
23
45
59
136
156
87
168
83
113
122
199
49
173
160
120
7
140
71
54
31
161
149
61
195
36
108
121
201
101
82
155
178
92
157
81
125
103
65
171
200
46
67
57
77
143
41
137
152
166
182
117
88
102
180
110
127
27
91
17
40
109
97
202
11
131
69
53
98
189
138
80
95
128
170
56
44
177
64
144
38
6
106
174
126
68
70
151
30
100
9
66
78
185
119
73
188
104
116
33
63
60
90
146
34
130
184
112
4
18
76
118
47
194
58
191
163
179
167
133
39
50
132
203
204
12
164
165
193
105
169
142
176
13
20
32
85
192
14
2
93
62
197
19
158
154
21
5
198
89
55
72
148
24
135
175
28
42
153
48
181
123
51
29
124
35
10
139
159
187
25
145
37
16
172
99

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
11 -0.29
12 0.42
13 -0.29
14 0.14
15 -0.28
16 0.14
17 0.14
2 -0.57
3 0.06
31 0.15
34 0.15
5 0.14
6 -0.28
7 0.14
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 15 16 17 hydrophobe
4 5 6 7 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00623B1000000001

>  <PUBCHEM_MMFF94_ENERGY>
17.9905

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

>  <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18334584581036832768
11140007 195 18335980853535213234
11552529 35 17169566313408597091
11615756 56 18131354098447836465
11725454 13 17488442161648237746
12077114 3 18272367615613195881
12596602 18 16806180976398811017
12633257 1 18341619196032594721
12670546 177 11023825089107611418
128620 24 10663817490167123954
12892183 10 18188491414064584498
13533116 47 18187924019073667851
13583140 156 18339923817610765019
14178342 30 17900817464312189842
14251732 17 18198335161152784024
14251764 30 14057290722823870320
14251764 38 18060698394646832833
14252887 29 15719386274561072796
14957384 54 18271232906929019352
15527383 91 16877661245211583334
18186145 218 17489323991490891366
192875 21 17489871518269539832
21427221 339 17821732710518338520
21524375 3 18412546479416727079
21639500 275 15410627998817193078
23382010 3 14261345856044301631
23559900 14 18059307517006248806
328317 168 14692278573779160090
341906 21 18410857689390502221
351380 180 18343858905602804265
8509985 295 18341040835773100776

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
9.46
2.47
1.53
2.47
0.24
0.34
3.84
-2.09
0.92
-0.52
-1.3
-0.03
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
640.133

>  <PUBCHEM_SHAPE_VOLUME>
209.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
