34454
  -OEChem-09162619213D

 30 32  0     0  0  0  0  0  0999 V2000
    0.5440   -0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -0.6966    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6401    1.6691    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018    0.4002   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803   -1.9787    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -1.8291    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259    0.6788   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -0.8099   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    3.1083   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776   -1.9999   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    1.6459    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   -1.7120    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -0.4576   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    2.6018    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769   -2.9421    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -2.8376    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    1.6388   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -0.8447   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    3.2591    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978    3.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684    3.2591   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046   -2.9497   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    1.4217    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385    2.2439   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    2.2427    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -2.6047    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104   -0.3619   -0.0003 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  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  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 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34454

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 0.14
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
25 0.15
29 0.15
30 0.15
5 -0.14
6 -0.15
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 1 2 3 4 5 6 rings
6 1 2 7 8 11 13 rings
6 3 4 9 10 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>
0000869600000001

> <PUBCHEM_MMFF94_ENERGY>
59.2412

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.272

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410852123075930740
10616163 171 18412267224600413886
10618630 7 18409167718427554047
10967382 1 18266458891570163526
11132069 177 18411412942720116808
11471102 20 18410287042924160871
11578080 2 17097192958328995078
11806522 49 18194960970821664839
12032990 46 18410017653975027411
12382932 28 18411983580707293387
12553582 1 18411139177294163247
13132413 78 18268995460843413117
13140716 1 18410014321001369283
13221675 6 18411700971727445054
13583140 156 14117513186875371303
14144814 61 18411419518320555507
14223421 5 18411981325944382372
14576447 43 17984689276315041599
14790565 3 17905060492168460421
15196674 1 18410855481750899207
15375462 6 18411419522741902502
15442244 35 18193837037946455786
15536298 74 18343022203102822750
16945 1 18338798892745686150
193761 8 18266459810814666052
19591789 44 16462221019799962245
20510252 161 18271242712081068737
20645477 70 18342172258939613071
20711985 365 18266176136814602421
21029758 11 18340761637545729525
21267235 1 18410865360059986247
21501502 16 18339083674942283744
221490 88 18409456868938538770
22721475 48 18411422795269605075
23184049 29 18338232644363051970
2334 1 18194402422808418374
23366157 5 18041565741883723918
23388829 49 18338518654635355773
23402539 116 18341038679404118910
23463225 33 18409730676976210654
23558518 356 18261680251001516112
23559900 14 18340480059421270994
238 59 16165215926826651021
2748010 2 18122903397883831969
2871803 45 18409164415655862222
3312278 4 18410014372545867945
335352 9 18194401087105205791
34934 24 18339916121208640191
350125 39 18266465312762912712
352729 6 17979917107834301289
5104073 3 18410575093406242147
53812653 166 18271241754482527760
58051976 378 18411981386401212788
7364860 26 17907859853209559625
81228 2 18261680285371894945
8809292 202 18333736809794232595
9709674 26 18341051800661395238

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
5.83
2.83
0.62
0.4
1.05
0
-1.11
0
-0.2
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
738.6

> <PUBCHEM_SHAPE_VOLUME>
163.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$