9143
  -OEChem-12282222323D

 26 29  0     0  0  0  0  0  0999 V2000
   -1.1228   -0.1643    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    0.8875    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -1.4930    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    0.5116    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -0.0365   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254   -0.8803    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -1.8745    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -2.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -1.3751   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    2.1755    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    1.2209   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    1.4534    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036    2.3315   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771   -1.2567   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    1.0526   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -0.2985   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838   -2.9299    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -3.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -1.5963   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    3.0711    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349    1.3556   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    2.5207    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    3.3329   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583   -2.3083   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552    1.7993   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302   -0.6090   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9143

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.03
5 0.03
7 -0.15
8 -0.18
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
5 1 3 5 8 9 rings
6 1 2 3 4 6 7 rings
6 1 2 5 10 11 13 rings
6 4 6 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000023B700000001

> <PUBCHEM_MMFF94_ENERGY>
64.1988

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.549

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16969423501181118246
10608611 8 18412823599180464016
10616163 171 18411422825656486950
10967382 1 18266741281374914725
11132069 177 18411976957936307736
11578080 2 17130407194438022761
12382932 28 18412546500442871905
12491281 212 18336836303086867624
12730499 353 17467627101751526261
13027679 85 18268148845733115589
13140716 1 18410575067483210179
13221675 6 18410012121898803698
13380535 76 18340483344485703023
13583140 156 16878223056846197201
13897977 150 18339358574144742157
14144814 61 18410011031203730042
14614273 12 18187919552270126493
14790565 3 14802364272624360811
15196674 1 18410855469071524260
15309172 13 18194973941543647721
15442244 35 18265048042570115130
15536298 74 18342458149485185678
16945 1 18266458711287168551
17804303 29 18412267203542100846
18186145 218 18201729414099114176
193761 8 18266458702655237319
19591789 44 15677189904267688782
19868273 325 18337107977016793333
20510252 161 18342740744857562800
20871998 184 18272936046108612279
21029758 11 18269829977679313581
21267235 1 18337681896232662826
21501502 16 18410009923065289754
2334 1 18338516446953385799
23388829 49 18193837273905627269
23402539 116 18270390715350453687
23463225 33 18408323315188464878
23557571 272 18272663375725109662
23559900 14 18271804584967940920
238 59 16238114660213320781
2748010 2 18339641243074738959
335352 9 18194401078721135926
43471831 8 18334289851400656850
474 4 16879642703068500692
5104073 3 18410854365465357760
54173680 148 18409450327312846435
6333449 129 18411417289253497877
69090 78 18339920420597510485
7097593 13 17826214217246012826
7364860 26 18125158221629086134
81228 2 18335138743170298321
8809292 202 18408326574968656250
9709674 26 18341898480649785246

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
5.72
2.56
0.62
3.12
0.2
0
0.27
0
-1.35
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.002

> <PUBCHEM_SHAPE_VOLUME>
156

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$