70793496
  -OEChem-05052423053D

 30 31  0     0  0  0  0  0  0999 V2000
    4.1404   -2.4578   -0.0692 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    0.0150    1.0647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    2.2744   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    2.2932    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    1.0924   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    1.1053    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -0.0700   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    1.1502    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -1.1171   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -1.1747   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    0.0454    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777    1.1840   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684   -2.2984    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034    0.0723   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -1.0461    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -1.0681    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    2.3187   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    3.1951   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    2.3130    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658    3.2209    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -0.1285   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    2.0493    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   -2.0749   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536    0.1019    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    2.0776   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -2.9518    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888   -1.9895    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -2.8744   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    0.1077   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986   -1.9046    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  2  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 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70793496

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
9
3
6
7
8
1
13
11
12
14
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 -0.15
15 0.16
16 0.18
2 -0.62
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 0.14
30 0.15
4 0.14
5 -0.14
6 0.17
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 2 6 12 14 15 16 rings
6 5 7 8 9 10 11 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>
2

> <PUBCHEM_CONFORMER_ID>
0438391800000002

> <PUBCHEM_MMFF94_ENERGY>
37.9218

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18410011022497835276
12006461 19 18412263956198782419
12553582 1 18411415124431647190
12596599 1 18129117665837186739
13533116 47 18197499748003341091
14251731 5 18410577283713182434
15239191 94 18410858762963514542
15375462 189 18411145757041850488
16752209 62 18049706443828450205
17804303 29 18130795563847109869
18522851 12 18338530689064932844
18915474 69 18334581243583070974
19422 9 18410580586516250060
20281475 54 18410577283712890124
20291156 8 18410576184185282190
20442098 301 18059007414402992767
20645476 183 17611179360520017636
20645477 70 17975120248288145255
20871998 22 18411132584403546721
21634736 98 18334582304777382294
21713013 43 17821443556214280727
21731516 1 18410564093841813932
221490 88 18335146401376399434
22445834 79 18198624530738307341
2255824 54 18048318043788650940
23379529 103 18341907251115928798
23463225 33 18413110558513770821
23503958 8 18272937111313314259
2871803 45 18114175371693293531
4416823 128 18410572889940123919
465052 167 18341622572378022879
568465 68 16988556862633786118
7364860 26 17984421007898593969
83771 10 18410577309477503628
94968 8 18262517133884433219

> <PUBCHEM_SHAPE_MULTIPOLES>
326.16
7.44
2.65
0.99
0.63
0.18
0.02
5.71
-0.12
0.18
-0.01
-0.02
0
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.302

> <PUBCHEM_SHAPE_VOLUME>
185.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$