666838
  -OEChem-04182420453D

 39 41  0     0  0  0  0  0  0999 V2000
   -1.4789    0.7082   -0.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091   -1.3834    0.4104 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -0.1432    0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -0.3441    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    0.3225   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    2.0020   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -0.9866    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513   -0.2929    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    0.9859   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -0.6758   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371    0.1395    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090   -1.6909    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -0.1936    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    2.9887    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -0.6260   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    0.1892    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668    0.2700   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1285   -1.0447    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081   -1.0700   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489    0.8452    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    1.8744   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    2.3832   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267    2.0069   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -1.0123   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    0.4358    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -2.7126    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    3.1421    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    3.9577   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    2.6434    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -0.9193   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    0.5188    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    0.7470   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0590   -1.5752    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7454   -1.1373   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306   -0.7429   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936   -2.0833   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    0.5335    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    1.8258    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6758    0.9811    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  2  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
666838

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 0.05
10 -0.15
11 -0.15
12 -0.15
13 0.1
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.37
2 -0.57
20 0.37
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.84
30 0.15
31 0.15
32 0.15
33 0.15
4 0.13
5 -0.15
6 0.26
7 0.23
8 0.05
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 cation
3 1 2 4 cation
5 1 2 4 5 7 rings
6 5 7 9 12 17 18 rings
6 8 10 11 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
000A2CD600000002

> <PUBCHEM_MMFF94_ENERGY>
62.1232

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.479

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18270950341906185720
11287383 113 18413108390029955442
11578080 2 14547365054768803793
12011746 2 18412255126178616525
12107183 9 17102820146796373360
12166972 35 17458349649920731876
12236239 1 17022902345720591450
12516196 113 18412825815478326377
13140716 1 18118693351688823035
13214271 11 18413385441216718711
13288520 33 18335423460747006031
14386348 63 18272091595255701975
15961568 22 18261113036942778932
17804303 29 18334013934828402065
18222031 100 18340475768511545887
19141452 34 17988925613001823711
19489759 90 18040714766526994431
200 152 15574712499727977351
20344682 1 18059857259413047412
20510252 161 18338232652884577321
20600515 1 18262248797418461909
20645477 70 17417817193297926950
21033648 29 17632002096937486745
21267235 1 18260556649403232739
21641784 216 17489045819956565992
2297311 6 18410582768665526806
23175994 123 17703792526328833977
23402539 116 18408037420437459167
23557571 272 18411705348499567028
23559900 14 18337955593345204686
23622692 118 18054220205886559079
23845131 108 17404599775021473417
26918003 58 14345796041507247633
335352 9 18334574655968025775
34797466 226 18338250348740336756
34934 24 18336539435564780191
474 4 14907026423336371194
5104073 3 18340487746948624826
542803 24 14189577446507272738
59755656 215 18336831896862573686
67856867 119 17677339458076318892
68521 5 18334575716023698461
7364860 26 18124038094522253645
7495541 125 18342174501170633920
81228 2 18265631883207605825

> <PUBCHEM_SHAPE_MULTIPOLES>
396.65
12.08
1.84
1.03
6.56
1.31
0
-2.7
0.16
-1.28
0.02
0.73
-0.01
1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.711

> <PUBCHEM_SHAPE_VOLUME>
219.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$