8918
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -1.6623   -0.5598    0.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -0.6055   -0.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    0.6747   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    0.5242   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    1.1598   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    1.8636   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.2717    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    1.7197    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -1.1309    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135    0.7146    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -1.0762   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -1.1101   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -2.4457   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    1.3860   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -0.2834   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -0.2200   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    0.1368   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    2.1690    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695    1.2909   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    2.6049   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    2.2580    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091    0.1999    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    0.7609    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753    1.5133   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    2.6968    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -1.6734    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374   -1.6970    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424    0.6379    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    1.0235    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -2.0815   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735   -0.7183   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -0.4345    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -3.0978    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -2.3340   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -2.9092   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  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  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8918

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
325
559
100
21
122
178
13
410
214
123
59
87
6
173
2
194
212
149
12
498
247
4
19
134
9
380
108
35
249
556
74
475
40
459
191
347
16
17
176
375
434
67
50
20
11
233
146
172
381
136
203
496
10
151
572
302
5
14
72
47
279
132
98
259
495
463
232
51
429
41
437
489
24
268
110
550
484
519
192
131
440
63
533
481
319
128
104
99
52

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
12 0.66
13 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000022D60000022F

>  <PUBCHEM_MMFF94_ENERGY>
20.3465

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17059786618784239181
12500047 106 18268423534471672488
12932764 1 18337126630107661404
14251705 54 17902234747221603994
14577589 140 18115311046745280757
14965852 173 18411138005010782080
17834072 14 18268128989846020853
17834072 8 17895462658043154933
20361792 2 17240202123332340580
20442098 301 18335419024467548578
20671657 53 17095515210716643036
20828058 19 18410570716786976941
20871998 184 18189905201223618581
22169311 14 17917710158891999656
232386 152 18336275578200812260
23402539 116 18130497557889573261
23598291 2 17749970885135163268
23598294 1 18341350945138680585
24859131 72 18060135444587513518
449060 23 18187367580543250678
58143232 49 18338230595748112838
6338986 31 18267015248970351229
9882013 296 17560513040431611656

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.24
2.15
1.17
4.89
0.56
-0.08
2.46
-0.63
-1.07
0.26
-0.06
-0.14
-0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
472.236

>  <PUBCHEM_SHAPE_VOLUME>
159.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
