12353292
  -OEChem-12282221473D

 27 29  0     0  0  0  0  0  0999 V2000
   -2.3288    1.7898   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -0.4099    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    0.9756    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631   -0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -0.6527    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -1.2215    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975    0.3234    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    1.5665   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -2.1724   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -1.4587    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012    1.3093   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774    0.3616    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -0.8874    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    0.4962   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761   -2.3048   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    2.6504   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -2.2435    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -2.6731   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172   -2.7290    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -2.5435    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    2.3895   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0768    1.3806   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742   -0.1804   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -0.1082    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769   -1.5229    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243    0.9440   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  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
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12353292

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 0.18
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 0.15
17 0.15
21 0.15
22 0.15
26 0.15
27 0.15
3 0.04
4 -0.18
7 -0.15
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00BC7F0C00000001

> <PUBCHEM_MMFF94_ENERGY>
37.8477

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.307

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410847793648903467
10411042 1 15744443397724304064
10608611 8 18411133632433706128
10616163 171 18412547642894220750
10967382 1 18410856529601489702
11132069 177 18410288125081768192
11471102 20 18410853257042119100
11806522 49 18337669844554209495
12032990 46 18411423920799040918
12251169 10 18410856538170234345
13140716 1 18411136965222482395
13221675 6 18410575080389262619
13296908 3 18411139160008941926
13380535 76 18412545388368420303
13760787 19 18261115192345622974
14115302 16 18187092762396486637
14144814 61 18410856529638393632
14325111 11 18410573989705076160
15196674 1 18410575123323091814
15442244 35 18194682570988472290
15536298 74 18342738516233707440
16945 1 18266740186163593957
17802600 8 18410851036322714736
17804303 29 18413111662378452893
18186145 218 17894906339044724830
18522853 276 18413387622548661808
19591789 44 15605413780827127652
200 152 17988917882060216461
20201158 50 18411419488129112306
20510252 161 18200313200157483601
20645477 70 18341612581503357878
21267235 1 18410583855039356690
21501502 16 18410013272897090076
221490 88 18336835294107266962
2334 1 18410855494656763686
23402539 116 18412535531107057934
23402655 69 18411698764098456884
23463225 33 18409167697195401612
23559900 14 18413666920630957640
2748010 2 18411418410171273564
3312278 4 18411703213842577651
335352 9 18122343484519554268
34934 24 18410567400971880627
3545911 37 18410857667746633204
474 4 17313958544598206596
5104073 3 18410855494498515610
528886 8 18411414016330065483
53812653 166 18343578577319071264
69090 78 18413385423957838423
7364860 26 18343019969893837174
8809292 202 18334017211208298427
9709674 26 18341898463148188655

> <PUBCHEM_SHAPE_MULTIPOLES>
312.54
7.58
1.96
0.62
0.29
0.22
0
0.31
0
0.5
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.25

> <PUBCHEM_SHAPE_VOLUME>
171.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$