20730837
  -OEChem-10111915033D

 36 37  0     0  0  0  0  0  0999 V2000
    0.0000   -0.3512    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0642    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -1.0379    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -1.0378    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -0.3394    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327   -0.3391    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    1.0524   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    1.0526    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    1.7510   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    1.7512   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -2.5346    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -2.5344   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -1.0736   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379   -1.0736   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8248    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    1.8253    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    2.8398   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    2.8399   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -2.9697   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560   -2.9215    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437   -2.9692    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515   -2.9702    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568   -2.9213   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   -2.9687   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363   -1.6882    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -1.6933   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205   -0.4300   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -1.6878   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334   -1.6936    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205   -0.4300    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000    1.6056    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984    1.6091   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278    2.9054    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994    1.6076   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984    1.6082    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    2.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  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
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20730837

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 0.14
12 0.14
13 0.14
14 0.14
15 0.14
16 0.14
17 0.15
18 0.15
3 -0.14
4 -0.14
5 -0.14
6 -0.14
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
013C53D500000001

> <PUBCHEM_MMFF94_ENERGY>
78.4779

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18338786836677833163
10608611 8 18410571786128565856
10616163 171 18266463285401062574
10967382 1 18338799030047483078
10980938 120 18409731759307891378
11132069 177 18411130312481768448
11471102 20 18410569604569749941
11680986 33 18338241444577033211
12382932 28 18412262817858304369
12730499 353 17465370921250475821
13140716 1 18410012091770567040
13221675 6 18338517434927888606
13380535 76 18410570690911729986
13897977 150 18338232653047899693
14144814 61 18410293622592414761
14325111 11 18410856568240650433
15196674 1 18410856559639919493
15219456 202 18410856563945501272
15309172 13 18339652135486348185
15442244 35 18410291380925486778
15536298 74 18342458145016203540
16945 1 18410573985151509606
17804303 29 18411984624737657126
18186145 218 18337671918997046349
193761 8 18410573985151704487
19591789 44 18410859862470185859
200 152 18131058351705790173
20510252 161 18271811250071856721
20645477 70 18343298133070974479
21267235 1 18410864256221645219
21501502 16 18410853265399899525
221490 88 18409456868664160730
2334 1 18338799043254164320
23402539 116 18270951362979585358
23463225 33 18408038494543039400
23559900 14 18343303640073524918
238 59 17323194201663634293
2748010 2 18338801225065921774
2871803 45 18409442622510665743
335352 9 18266740182116475476
5104073 3 18410575080368210041
528886 8 18339073774937022147
53812653 166 18341046307339818064
58051976 378 18267585904216804308
69090 78 18411695470185432349
7364860 26 18269554944953320734
8809292 202 18334300850679669226
9709674 26 18412548721062763934

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
6.16
2.73
0.62
0
0.68
0
-1.36
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.212

> <PUBCHEM_SHAPE_VOLUME>
174.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$