16255
 OpenBabel05082101303D

 41 40  0  0  0  0  0  0  0  0999 V2000
    1.7874    1.0456    0.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    2.3447   -1.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    1.0042    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -0.1189   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    0.8318   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373    0.0330    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891   -1.2412   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072   -0.0404    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    1.9249    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9033   -1.1071   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -0.1287    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078   -2.5305    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -1.3679   -1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955    1.8113   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3939   -2.4608    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793    1.9736   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    1.0107    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -1.0701    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250   -0.1196   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    0.8356   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -0.1476    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382    0.9875   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0932    0.0546    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484   -1.0950    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.8849    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    0.0645    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    1.9199    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    2.9150    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9330   -1.0829   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309   -0.9655   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -0.9786    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574   -0.2393   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -2.8085    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259   -2.4384    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668   -3.3631    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -1.6337   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287   -2.1496   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -0.4299   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -2.4734    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696   -2.7496   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361   -3.2329   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16255

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
14 0.66
2 -0.57
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 2 acceptor
3 3 5 9 hydrophobe
3 4 6 10 hydrophobe
3 7 12 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00003F7F0000007D

>  <PUBCHEM_MMFF94_ENERGY>
17.1533

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.473

>  <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 11963661180654508896
11858739 19 18412255169376118453
122479 349 9727046777847959936
12596602 18 17346881147673913466
12633257 1 15338826590840752825
13533116 47 18201155559213374089
13955234 65 18197777923601416433
14123255 352 9223225260906347843
14123255 52 9079111163536095785
14123256 34 18340497724337254135
14178000 29 18333732407526607212
1420 369 18343865506756275155
14251732 14 18341909463197224406
14251740 57 18271525393916981579
14251751 18 18335138691899553903
14251764 30 18200601276620403558
14455015 7 18334860554423512523
14576447 43 18334297535624007146
15342816 4 18337114450096829118
15352361 1 18410572877313938347
17834072 32 9727047877143388002
17959699 21 8214145161600540799
193927 3 18413114965450766747
19784866 240 18342182159034129529
20388580 30 18333454244180671860
20403669 9 18342177743449332471
20621476 21 17845664655097696806
20645477 70 18188205511113767473
20767249 142 18411698785668056859
20871999 31 17531251599779041196
22620623 9 17096638795267108501
23016692 55 18411708655397382300
23402655 69 12035446138494897609
23559900 14 18336537313967058569
270888 7 9294990380725495482
2767999 5 8790880757525230827
2838139 119 10809349965826870586
3421961 26 18341889735785179776
351380 3 18341892965653216718
4259306 186 18187364289991783546
465052 167 18201722851278498342
5104073 3 18060415785566251513
5352402 22 17274825697304323958
559249 180 18342173337798875505
59682541 35 18201705264352857282
7062679 13 18409726253381747267
7970288 3 18337668620436380330
960060 61 17458065958313348630

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
14.31
2.71
0.95
11.12
0.47
-0.22
12.79
-1.04
-0.48
-0.01
-1.01
0.11
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
543.24

>  <PUBCHEM_SHAPE_VOLUME>
189.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
