6439529
 OpenBabel05082101313D

 68 67  0  0  0  0  0  0  0  0999 V2000
   -8.8471   -2.1468   -2.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477    1.5142   -1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    2.4006    1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485    2.0959    1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    1.7878   -2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    2.1745   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    1.1684    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466    1.5121    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    0.1183   -1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627   -0.1867   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    1.2893   -1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677   -0.1477    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092    1.0367    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7904   -0.0625    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949   -0.4776   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    3.6704   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    0.0463    2.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7068   -1.1951    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -0.9536   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819   -0.8218    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3347   -2.5558    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192   -1.9365    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8177   -1.0363   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7971   -2.0925   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0812   -3.0799   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8582   -2.1218    2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866    0.4299   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979    1.8741   -2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    2.7858    2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    3.1987    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192    3.0060    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638    1.3883    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    1.3223   -3.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    2.8605   -2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    0.4295    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617   -1.0568    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9713    0.6397    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278    1.9827   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849   -1.0817    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210   -0.2063   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    1.8805   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    0.8940    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7485   -0.0263    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8067    0.4170   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004   -1.2624   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    4.1609    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    4.1116   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256    3.9320   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -0.5176    2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -0.6571    2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    0.4482    3.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -0.8397   -2.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713   -1.9414   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -0.9386   -2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3268   -0.0587    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233   -2.4630    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2026   -3.1526    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493   -3.1055    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0581   -0.0320   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7920   -1.8281   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5499   -3.0925   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679   -4.0061    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098   -3.2130   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511   -2.9603   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5381   -3.0158    2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852   -1.2712    2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123   -2.2389    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5190   -2.8086   -2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 68  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7 13  2  0  0  0  0
  7 17  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  2  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6439529

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
125
41
235
81
54
79
23
114
197
17
120
208
46
92
157
47
116
154
15
210
62
239
237
50
201
106
93
155
32
122
133
60
252
29
115
203
139
99
238
236
20
42
151
117
112
212
138
27
55
223
126
244
28
177
66
188
63
186
229
96
2
72
83
182
220
102
146
193
128
251
118
181
180
45
214
218
204
113
110
172
68
191
166
145
243
240
230
4
170
200
9
250
91
248
187
74
7
249
48
147
224
222
161
189
111
231
65
108
207
219
245
97
242
211
70
232
175
127
171
206
213
104
84
64
169
156
168
141
124
101
137
77
135
24
22
69
130
216
61
16
103
173
150
136
123
179
88
174
75
49
228
152
5
176
98
59
195
131
3
119
67
134
100
25
247
39
89
221
76
105
38
121
194
246
158
94
18
215
86
8
217
226
80
11
109
142
19
196
148
56
163
34
52
162
90
132
30
183
209
140
144
192
202
199
190
178
71
57
241
13
26
82
164
44
185
33
233
129
87
31
153
227
107
167
159
10
234
160
6
14
198
85
53
51
73
58
40
95
35
78
165
184
143
205
37
36
43
149
225
21
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
10 0.14
11 -0.29
12 0.14
13 -0.29
14 0.14
15 0.14
16 0.14
17 0.14
18 -0.28
19 0.14
2 0.14
20 -0.29
21 0.14
22 -0.28
23 -0.29
24 0.42
25 0.14
26 0.14
3 0.14
35 0.15
38 0.15
4 0.14
41 0.15
5 0.14
55 0.15
59 0.15
6 -0.28
68 0.4
7 -0.28
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 16 hydrophobe
1 17 hydrophobe
1 19 hydrophobe
1 21 hydrophobe
3 22 25 26 hydrophobe
4 12 13 14 18 hydrophobe
4 2 5 6 11 hydrophobe
4 3 4 7 8 hydrophobe
4 9 10 15 20 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062426900000029

>  <PUBCHEM_MMFF94_ENERGY>
27.2727

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.889

>  <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 18059852896249261383
10674148 151 11025802011916555886
11103572 95 18056202366893440514
11146346 178 18337111173517077263
1200032 147 11815891242046038380
12120059 9 17489586711147170445
12838863 1 18407758123368324890
14747281 78 10951776313788243432
14918687 75 18409730652483377578
14931854 50 15574431016056142324
14951699 99 8862674478021719069
15052358 14 15430043166550793440
15183329 4 16225765224819716217
15188451 53 18412549790862820984
15320295 40 18407757023608199030
15350500 16 18411416215400969007
15519825 34 17775287157539078818
16126227 98 12247383593603015536
16993427 108 18341327821092521408
190975 80 16988849418842677553
2026 5 18410292510898206631
21095123 293 9223237347129610775
21307412 95 16298397863196034208
23389318 12 17677065581788005918
23528940 14 18115861916401767426
3014063 24 18187932746910676458
3986486 107 12685096977876639250
406291 66 18411140233735130106
4408954 87 16415479358853655134
444735 79 17489591143078490380
44575985 191 12757696574648614031
474113 269 18335137574891708014
50009960 94 17202189915270487415
5718773 13 18334297552614115176
58260988 587 10483403557984053492
5874358 3 18412543219409942347
59682541 35 15482671286034136847
59682541 52 17168139070491173673
6126387 218 16128662930219600353
636783 275 18058450903234530518
6438161 24 18130508630594466759
96874 4 18335139799816779042
9689198 14 9655575223122423760

>  <PUBCHEM_SHAPE_MULTIPOLES>
529.2
29.34
3.59
2.37
2.8
0.5
0.06
-40.29
1.22
-0.95
0.07
-0.1
0.31
-4.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1006.338

>  <PUBCHEM_SHAPE_VOLUME>
326.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
