6434276
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.6906   -1.4564    1.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -1.7225   -1.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442    0.2131    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    1.7750   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -0.3278    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    0.7185    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    0.6313   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -0.1862    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979    0.6514   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    1.3884    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    2.7661    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    1.1075   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -2.1214   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -3.4371    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484   -0.5907    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    2.3746   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -0.5904    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -1.2366   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    1.3283   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    0.2394    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028   -0.3408    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    1.6032   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3737    0.7921   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622   -0.1115   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    2.2418    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303    1.0916    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    1.7327    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    2.2665    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    3.2601    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326    3.5417    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    1.8687   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    0.5598   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    0.4236   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330   -3.3403    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -4.1782    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -3.7641   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  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  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 19  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
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6434276

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
111
193
191
106
230
14
163
118
211
122
160
25
164
178
116
223
172
63
233
68
210
71
57
229
4
10
108
69
28
238
92
199
207
158
187
239
45
171
78
138
148
149
196
205
100
115
154
231
132
161
137
173
91
16
26
119
38
219
222
142
102
99
206
126
150
127
159
48
213
20
73
79
153
36
74
3
105
236
104
169
228
144
201
190
49
151
87
85
22
60
90
117
82
23
81
67
198
140
218
89
55
175
130
240
226
200
15
9
221
96
88
32
168
212
156
64
128
58
37
70
166
8
237
97
77
197
195
53
103
177
2
42
5
225
186
107
155
30
241
131
80
141
11
31
84
62
232
52
47
208
29
7
184
194
120
202
50
72
235
162
109
136
39
180
192
224
209
220
157
143
134
93
110
44
33
13
75
61
234
113
59
121
174
147
185
66
152
181
125
24
170
146
217
204
86
98
139
40
243
214
34
165
112
216
215
135
133
12
21
179
54
188
227
6
101
123
51
189
176
95
124
35
65
129
43
18
46
17
19
83
182
203
94
114
27
56
167
41
242
183
145

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
13 0.66
14 0.06
19 0.15
2 -0.57
4 0.14
5 0.14
6 -0.28
7 -0.29
8 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 9 10 hydrophobe
3 4 11 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00622DE40000006F

>  <PUBCHEM_MMFF94_ENERGY>
28.1635

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18408601478608279332
107287 299 18114189626784772429
12138202 97 17909269427195548260
12326174 3 18042120972915601938
12759256 9 18264195933610882467
14817 1 11493767109222481678
15279307 12 18273213093322148335
15490181 7 18118682364307670960
16945 1 18337668594839798801
18186145 218 18341057422752642412
19837323 101 17980764062410071106
201361 129 18270414801622086129
20379382 53 18264494988089306085
20511035 2 17968090979824670672
20559304 39 18270398274661771161
20645477 70 18261946359286549847
20671657 1 18341330007257423847
20711985 344 17469893637206586914
21160774 45 17831853917401081583
21524375 3 18188770685643846912
2255824 54 18341049593348703423
23419403 2 17031972183205762538
23526113 38 17344084102252545712
23530152 11 18337669827490547239
23552423 10 18269552750335594347
23598291 2 17987522498868096741
25 1 18338531793067012244
2748010 2 18262246632601878915
3060560 45 18409161121326210844
7364860 26 18339924801211042289
74978 22 18266457595207536381
8030462 33 18060411400995387549
81228 2 17326056646583242944

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.67
3.23
1.21
3.4
2.57
-0.1
-3.65
-0.8
-1.59
0.24
0.08
-0.17
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
524.329

>  <PUBCHEM_SHAPE_VOLUME>
170.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
