108515
 OpenBabel05082101313D

 42 41  0  0  1  0  0  0  0  0999 V2000
   -0.7679    0.5471   -0.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    1.7473   -0.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -0.3886    0.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981   -1.5961   -0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    1.5876    0.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8837    1.5055   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    2.4362   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879    0.5722    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344    2.1484    2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    1.6969   -1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -0.8419    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -1.8786   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104   -1.6957   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -3.2727    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    0.7307   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -0.5795   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6592   -1.5452    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003   -1.1736    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    0.5789    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229    2.5106   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    1.1750   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181    2.7545    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    3.3500   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    0.6192    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172    0.9358    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    3.1282    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    2.2700    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    1.4792    2.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    2.3549   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.3559   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -1.0315    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986   -0.6541   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359   -2.1528   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -2.1889   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -3.3613    1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218   -3.9893    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773   -3.5506   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198   -2.3327   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -1.9056    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551   -0.3745    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822   -0.7946   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6635   -2.0371    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  1  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  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
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108515

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
179
22
7
290
51
214
418
150
87
69
16
138
101
219
18
20
171
240
111
63
122
459
339
82
469
156
257
425
488
170
88
526
153
107
444
45
429
157
161
58
15
49
264
301
31
337
60
256
66
133
137
504
114
3
1
453
112
505
383
104
358
388
9
288
113
511
303
68
445
11
81
96
127
242
28
460
25
139
2
21
41
420
195
14
263
135
199
136
71
72
216
207
229
246
371
121
129
12
70
253
377
148
235
259
116
125
95
67
76
335
62
42
217
13
531
203
181
64
53
274
91
361
17
270
83
516
215
474
198
282
94
118
77
155
59
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.28
11 -0.29
12 -0.28
13 0.14
14 0.14
15 0.72
16 0.72
17 0.28
2 -0.57
3 -0.43
31 0.15
4 -0.57
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
1 9 hydrophobe
3 12 13 14 hydrophobe
5 5 6 7 8 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
0001A7E300000016

>  <PUBCHEM_MMFF94_ENERGY>
22.1303

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.468

>  <PUBCHEM_SHAPE_FINGERPRINT>
114674 6 18335697278003081506
12403259 327 17631456842038444617
12506688 2 18342170043057942560
12596602 18 16844727676208839602
12633257 1 17489589004153219199
12670546 177 7997697472005743617
12778500 126 18130803243591313091
12824470 246 18339364037744160376
12892183 10 18131064948127347073
13402501 40 18334294288238984690
13533116 47 18200878478214943515
13911882 115 18262524817939492344
14211702 104 18046071729677370667
14251705 54 18339354150866588462
14251731 5 18337391543764149782
14251740 57 18265059218138699715
14251764 30 17845389751705974254
14252887 29 18187642573850303145
14617045 38 18337398235344205102
14866123 147 17764307241398447393
15142526 21 16695245909248665648
15342816 4 17167849872899871384
15635459 17 18335138700405319650
15664445 248 16878224246488588396
17834074 16 18409159996276796452
1813 80 17385441046546228485
193927 3 17749115530098370361
20388580 30 17603309279658169852
20397935 70 18341057418953443315
20403669 9 18259702306850393011
20645477 70 18187924044473731828
212916 134 14764352643554144069
23466295 7 17620764886238775942
23559900 14 18334851736391813509
345986 75 17988642939291271098
5352402 22 18411419522499224889
8217 86 18340217276401059678
8509985 295 16916792911315165137

>  <PUBCHEM_SHAPE_MULTIPOLES>
346.95
10.85
3.28
1.3
12.07
0.82
0.18
8.63
1.91
-2.75
0.17
-0.47
-0.61
1.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
659.408

>  <PUBCHEM_SHAPE_VOLUME>
213.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
