15026
  -OEChem-10071913393D

 26 28  0     0  0  0  0  0  0999 V2000
   -0.2994   -1.8216    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    0.4923   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005   -0.8992   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    0.4519   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -1.1041    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    1.5648    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884   -0.0227    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -1.2451   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    1.4739   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086    1.2984    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768    1.1312    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604   -0.2715   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -2.4354    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821   -2.4356   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -2.1279    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    2.5898    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546   -2.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238    2.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    2.1328    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8424   -0.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    1.9157    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -0.2712    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -1.2353   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    0.4985   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  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 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15026

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.14
17 0.15
18 0.15
19 0.15
2 -0.14
20 0.15
21 0.15
22 0.15
23 0.15
4 -0.14
6 -0.15
7 -0.15
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00003AB200000001

> <PUBCHEM_MMFF94_ENERGY>
47.2054

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.388

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411409601109330091
10608611 8 18411133658103302617
10967382 1 18410575054624720583
11132069 177 18411976957825492368
11401426 45 18341888597955968890
11471102 20 18410851062108050612
12032990 46 18411143549433804966
12251169 10 18408885135296461987
13221675 6 18410011039567032034
13380535 76 18411138026106102703
14144814 61 18409728452119776456
14325111 11 18410856576893739137
15196674 1 18410855494530254084
15309172 13 18341339937274618363
15442244 35 18194964037222293554
15536298 74 18343020034207771744
15775835 57 18333734585000692297
16945 1 18338799021457665415
17802600 8 18411131450516265365
17804303 29 18411704300590759116
18186145 218 18342742888067478557
18522853 276 18341892995807502720
193761 8 17762056944606777733
200 152 17988635311903729717
20201158 50 18413109446101514110
20510252 161 18272934916363512449
21267235 1 18410583893694088331
21501502 16 18338518663156562604
2334 1 18338517546649798797
23402539 116 18271798025566508125
23402655 69 18269825438036421981
23463225 33 18335700520623709474
23559900 14 18272369764046286144
2748010 2 18410574015432604109
335352 9 18122626046064955551
474 4 16734963473990949300
5104073 3 18411419548290193512
528886 8 18411131420403800818
53812653 166 18413103944496152584
54173680 148 18120376711652857291
6333449 129 18411416211411762007
69090 78 18201715180261211671
7364860 26 18196935470087497070
8809292 202 18260834846723921219
9709674 26 18412550937308216606

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
6.74
1.74
0.62
1.92
0.02
0
0.26
0
-0.33
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.975

> <PUBCHEM_SHAPE_VOLUME>
144.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$