10123
  -OEChem-04162416373D

 39 40  0     1  0  0  0  0  0999 V2000
    1.0578   -1.0891   -0.3567 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7085    0.4029   -0.6651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1597   -2.0090   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387    0.8409   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -0.1051   -0.4005 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5157   -1.2103    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -1.5364    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967    1.3625   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -1.5777   -1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -0.3034    1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    1.0251    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704    0.3517    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    2.7037   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    0.7090   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    0.4351    1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    0.4968   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -3.0291   -0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -2.0806   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256    0.9262    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    1.8492   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -0.0933   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804   -2.2487    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -0.9520    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -2.2122   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -1.6293    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -0.9810   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -2.6181   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -1.5315   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382   -0.8114    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -0.1443    2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489    1.7333    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469    3.2786   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    2.5782   -1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    3.3024   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785    1.5264   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559   -0.1551   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851    1.0324   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    0.7673    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    0.1776    2.2512 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  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10123

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
16
20
8
12
17
11
10
9
14
4
7
3
21
15
5
22
19
6
2
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.29
12 -0.28
13 0.14
14 0.14
15 -0.3
2 0.14
31 0.15
38 0.15
39 0.15
5 0.14
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0000278B00000001

> <PUBCHEM_MMFF94_ENERGY>
30.6252

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.196

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18187356589468810840
11680611 10 18188762989110302050
12202030 40 14780083347495837808
12251169 10 18261382377681160416
12382932 28 18411977000785715017
12423570 1 16753007159644661926
12491281 212 18199475522309282418
12696612 119 18334008415109734856
12716301 132 17688577274386840954
12932764 1 17822021904010287395
13172582 1 18408597058965586359
13380535 21 18268731552172043335
13380535 76 18342733057024566143
13583140 156 17530959211785842561
13764800 53 17916317189376321051
14648413 74 18339658813912898366
14817 1 16695511957198142098
15490181 8 18268711799680941062
15534591 1 17685225262845079188
15775835 57 18264205979481625288
16945 1 18334574620469109486
18186145 218 18270967843312282479
18981168 100 17915203370869603555
20233049 118 18042131959584389702
20510252 161 17624421174179343417
20511035 2 18197201754059806770
20671657 1 18272658951977301470
21501502 16 18263920119401178263
21524375 3 17903645420739910004
230 275 18272374161185520435
2334 1 18268433606148882743
23419403 2 16692407636140623338
23557571 272 16629670911662049263
2748010 2 18050277073035216772
276578 36 18060149742454202075
6333272 397 18411135853358825763
7364860 26 18060142007365918446
74978 22 18408327674691299975
81228 2 17542223458787917772

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.48
2.19
1.32
5.18
0.38
-0.33
1.62
-0.86
-1.43
0.7
-0.29
-0.09
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.208

> <PUBCHEM_SHAPE_VOLUME>
177.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$