12354321
  -OEChem-10101914543D

 37 38  0     0  0  0  0  0  0999 V2000
   -2.3549   -0.4244    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    0.0688   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    0.9953    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609   -1.3549   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    1.0013    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -1.3546   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316   -0.4075   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.0783   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412    0.4798    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354    0.9943   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -0.8292    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1151    0.4756    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    1.0028   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.8208    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    0.0953    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -0.8144    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    0.4395   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658    1.6402    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    1.4513   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -1.0443   -1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -2.3781   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    2.0265    0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502    0.6946    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -1.8172    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -1.9983   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292   -1.4297   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458   -0.0532   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102    1.5210    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    0.1397    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.7079   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -1.5401    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2641    0.8481   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5324   -0.5346    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812    1.1176    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    1.7167   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -1.5226    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763    0.1030    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12354321

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.15
11 -0.15
13 -0.15
14 -0.15
15 -0.15
2 0.14
30 0.15
31 0.15
35 0.15
36 0.15
37 0.15
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
6 1 2 3 4 5 6 rings
6 8 10 11 13 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>
00BC831100000001

> <PUBCHEM_MMFF94_ENERGY>
29.0569

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18186523211099520948
11132069 177 17917994983768971767
11287383 113 16370730352510665833
11401426 45 17917991681287235205
12119455 92 15913324684676099764
12236239 1 18408603686559027558
12251169 10 18334574642202343878
13533116 47 17822287942595098442
13760787 19 18260552267877266166
13760787 5 18334569161855722975
14123238 8 17312823783972904009
14251718 22 13542456571324381981
14252887 29 15936407823458157186
14573314 32 15697728038387277641
15048467 5 18343301504916018880
15342168 16 16879645992781081156
17834072 33 18188208801295995523
17834076 25 17846780702480917321
17846911 113 17988924465912719763
18186145 218 17821720663525658238
19026448 4 16443057296901115319
19050596 39 18334852853141059658
19784866 9 18408322164195492435
200 152 17894907429839726456
20279233 1 16056884654124788982
20645477 70 17458621177594935738
21267235 1 18260833657634976570
212847 35 18343019990751651320
23048698 100 18114181938887985376
23402539 116 17775559849613364597
23559900 14 17632304488499880700
26918003 58 17530685415704423985
300161 21 18410287034154852053
366044 4 18131915962053944287
4072396 5 18342732979941852107
42 15 17676206866272506387
4340502 62 17385446526966514411
474 4 17751925963466114316
5104073 3 18262512723216693682
522135 26 17967814942498121902
5374978 207 18410289207619463104
537710 114 18413672413240170393
8272917 22 18187929439116445810

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
11.17
1.27
0.93
8.26
0.14
0.02
-2.02
2.05
-0.19
-0.13
-0.37
0.08
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.073

> <PUBCHEM_SHAPE_VOLUME>
171.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$