12387012
  -OEChem-09042104453D

 27 27  0     1  0  0  0  0  0999 V2000
    2.2222    1.3023   -1.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -0.4195   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651   -0.0655    0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    0.6168   -0.0860 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7428   -0.6848   -0.0170 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4229    0.4339    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -1.4462    1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666    1.0779    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -0.3735   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    0.9091    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054   -0.5423   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    0.0990    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.9071   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    1.2832    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -1.3396   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023   -2.3418    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -0.8318    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354   -1.7585    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    1.7106    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155   -0.8716   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    1.4110    1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -1.1834   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882    1.4064   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990   -1.2724   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -0.5015   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3576   -0.9246   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -1.9392   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12387012

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
9
10
5
8
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.15
12 0.08
13 0.28
19 0.15
2 -0.68
20 0.15
21 0.15
22 0.15
23 0.4
24 0.4
3 -0.36
4 0.42
5 0.28
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00BD02C400000001

> <PUBCHEM_MMFF94_ENERGY>
40.9097

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18202562903926401137
10857977 72 17060618893288580393
11132069 177 16702306754458392135
11543360 7 17677048079015591567
11769659 78 18335130990817560931
12032990 46 17418099840531287399
12251169 10 16415185802355108730
13538477 17 18271806890484625478
13581323 91 17632574929294202758
13705890 14 17676772066915385051
13760787 19 18335708277577492647
14115302 16 18338518641681888607
14251717 144 17821727217461259290
14252887 29 16271935938409574927
14911166 2 14057001633212787303
14943859 89 12251906988017267401
14993402 34 18334299755784671102
15219456 202 16081948051702652292
16945 1 17418380194495270269
177051 138 18202563964509256894
18186145 218 15936404555236127325
19026448 4 17385725841790893877
19026448 5 18333454248744294037
200 152 18187081745626043522
20201158 50 16515688818918505002
20279233 1 16298109778544047562
20559304 39 18131634482549923688
20645464 45 15482670152199667873
20645476 183 18266750266615433583
20645477 70 17676483930276041595
21293036 1 13767930117585694243
21501925 9 17203036482914155611
23380061 330 17060613417500573157
23402539 116 16773789277971350181
23402655 69 13552009154617801311
23463225 33 18130791131140089279
23532345 42 17346587595275234426
4990 188 15864065464693930619
77492 1 18411991238686768576

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.56
1.25
1.16
1.56
0.24
-0.08
-2.28
-0.69
0.55
-0.1
-1.09
-0.05
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
509.289

> <PUBCHEM_SHAPE_VOLUME>
146.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$