15604
  -OEChem-12282221583D

 26 28  0     0  0  0  0  0  0999 V2000
    1.0501   -0.5588    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -1.6707    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.7031   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    0.4986   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -0.6733    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    1.8682   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682   -1.3866    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    1.4078   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    0.5014    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005   -2.0017   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210   -0.4699    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711    0.9133    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -2.2787    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054   -2.2791   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    2.8463   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -2.4534    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    2.4781   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701    0.4603    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653    2.6599   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -2.5738    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -2.5684   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -1.9061    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471   -0.8282    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    1.6074    0.0001 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  2  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15604

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.14
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
17 0.15
18 0.15
19 0.15
2 0.29
20 0.15
21 0.15
25 0.15
26 0.15
4 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
5 1 2 3 4 5 rings
6 1 3 6 7 10 11 rings
6 4 5 8 9 13 14 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>
00003CF400000001

> <PUBCHEM_MMFF94_ENERGY>
47.1579

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.388

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18263077739044284434
10608611 8 18409726274772220077
10922523 26 18411135818450305509
10967382 1 18410575123323065831
10980938 120 18410856594347700608
11132069 177 18410848841588866057
11471102 20 18410569574499619677
11769659 78 18412821387066545759
12032990 46 18339085882386902662
12932764 1 17560797796467664339
13140716 1 18339080393339207235
13380535 21 18336838587935544344
13380535 76 18265049305110898722
13571099 22 18342174436234362933
13897977 150 18410853304255162757
14144814 61 18410856568261398809
14325111 11 18410855477471769153
14576447 43 17769640225281523807
14790565 3 15677755053697981324
15196674 1 18410856546807661189
15219456 202 18409448098372207477
15442244 35 18339644417182223248
15536298 74 18343019991215653882
15775835 57 18411143566640099901
16945 1 18194401314822874564
17804303 29 18338241453140516126
17844478 74 18113625603268686833
17990270 104 18410292514833834642
18186145 218 18341899562722775477
193761 8 14591521947854935494
19591789 44 15965137722936864456
200 152 18059562599609385501
20559304 39 18410855486256759224
20645477 70 18411413999519877303
21267235 1 18411146826414970886
21501502 16 18411701001918589325
21501925 9 18410281506843211170
221490 88 18336274517164944674
2334 1 18410855490192945860
23402655 69 18341886382016887501
23463225 33 18410011005317959550
23552423 10 18335138738637661590
23559900 14 18341890737319362594
2748010 2 18410009931412566412
335352 9 18122624955359650621
5104073 3 18410856555761554657
528886 8 18411132554264675912
53812653 166 18270959150072005464
57096353 35 18267583700761087389
63268167 104 18411422803854382112
69090 78 18342171185482365551
7364860 26 18342457062816170856
74978 22 18410575071852185963
8809292 202 18261118452136305427
9709674 26 18410296955477058478

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
5.82
2.11
0.62
1.34
0.04
0
0.32
0
-0.93
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.775

> <PUBCHEM_SHAPE_VOLUME>
144.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$