47747
  -OEChem-04242419073D

 33 34  0     0  0  0  0  0  0999 V2000
    1.5452   -1.8838    0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113   -0.0366   -0.1090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -0.7920    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -0.5057    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    0.1654    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -0.5458   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -0.3472   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -2.0426    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    0.0828   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    1.5731    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    1.4799   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    2.2156    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -0.6729   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    0.1523   -1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756    1.1574    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495   -1.3094    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539    0.3993    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -1.2842   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    0.4313   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -3.0313    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -2.6434   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    2.1622    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    2.0100   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176    3.3012    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -0.4512    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885   -1.7556   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258   -0.3867   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -0.7478   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638    1.0000   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651    0.3216   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156    1.4872    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073    1.9977    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346    0.9533    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
M  END
> <PUBCHEM_COMPOUND_CID>
47747

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
8
9
6
7
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.03
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 0.27
15 0.27
2 -0.81
20 0.15
21 0.27
22 0.15
23 0.15
24 0.15
3 -0.18
4 0.18
6 -0.15
7 0.27
8 -0.3
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 cation
5 1 3 5 6 8 rings
6 5 6 9 10 11 12 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>
0000BA8300000001

> <PUBCHEM_MMFF94_ENERGY>
27.7833

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18191871329914189033
10693767 8 18129657478971246350
11401426 45 18343017800787705202
11471102 20 18410009944471625980
11543360 7 16701738362401786949
11796584 16 14979686437718123669
12654215 9 18335139808496059384
12730499 353 18259704497969418587
13464514 151 18262241006289601873
13571099 22 18271533073798450732
13862211 1 18338796711446157922
13922767 16 18410574015648862504
14251717 144 18412260631814909063
14415576 193 18409452500613569661
14911166 2 18410301311143167302
14993402 34 18273217495283928902
15099037 51 18410017632869371766
15279308 100 18263933313793730764
15442244 35 18052823546339234537
15848700 24 18272092660992861636
16945 1 18340222850941237026
18186145 218 18408885148418799153
200 152 17917994966425533233
20233049 118 18186239524283393724
20606313 2 18410292514680736876
20645477 70 18342745121598341158
21029758 11 18272094894439509816
21524375 3 18334291011088987499
21639500 275 18410565210870966549
221357 26 18338226082117579181
22289505 5 18263350413749199853
22485316 2 9583526399618496515
22713019 99 18201166485831766558
22892500 29 18335413586532686340
231179 274 17749098994031168925
23402539 116 18131350769953209254
23402655 69 18340764858607814269
23557571 272 17095530591400575327
23559900 14 18342183323650911108
23598291 2 17986389984658909623
25 1 18335141985728058387
2748010 2 18051145966784417442
3060560 45 18413666902955528470
34934 24 18338796827694617842
4028521 119 18187072950197932693
4072396 5 18262502729181385818
474 4 18335137648122507573
4990 188 18202570574448069071
84936 182 17987514973458004568
9981440 41 17265231646408539872

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
8.22
1.95
0.89
7.2
0.21
0.11
1.55
2.45
-1.27
-0.21
0.72
0.02
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.902

> <PUBCHEM_SHAPE_VOLUME>
172

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$