70699684
  -OEChem-04242420543D

 22 23  0     0  0  0  0  0  0999 V2000
   -4.9823   -0.0385    0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    0.5818    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    3.0686   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828   -0.3610   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600   -0.4660   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -0.3104    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -0.3117   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560   -1.7223    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    0.6447   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -0.2105    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701   -0.2119   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654   -0.1613    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -1.8279    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.6562    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842    1.9826   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -0.3477    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522   -0.3501   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -2.6292    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -0.1720    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   -0.1745   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289   -2.7966    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -0.6842    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699684

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 0.16
15 0.48
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
3 -0.56
6 -0.15
7 -0.15
8 -0.15
9 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 2 5 8 9 13 14 rings
6 4 6 7 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>
0436CAA400000001

> <PUBCHEM_MMFF94_ENERGY>
40.7319

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413109446418051206
104564 63 18197225754363703332
11031198 65 18261679258890100350
11471102 20 18408885148181370374
12236239 1 17703790314357365986
13134695 92 18409724054274011364
13538477 17 17418087767315181191
13581323 91 16415196754463846943
14115302 16 17417807383391948023
14993402 34 18202569470836659150
15219456 202 17968099762779667491
15375462 478 17988646263843630505
16945 1 18410575123565704420
17357990 137 17487647249328070825
1813 80 17986408706516286030
18186145 218 17822282492761393759
18785283 64 17971199359062860172
19049666 15 17822843170070473541
200 152 18272084994302450587
20201158 50 18113901537384307338
20279233 1 17748830704377535154
20606313 2 18409448093913670954
20645476 183 17917428791405568183
20645477 70 18337389340266949263
21639500 275 18266732657117689709
22289505 5 18335128748960820277
2255824 54 18341612680561470356
22892500 29 18334575771799822293
23175994 123 18260835856278209638
25 1 18263362645694615692
2748010 2 18267292137201746596
3060560 45 18202568375736206022
3286 77 18260830418965774415
350125 39 17616260620796093888
474 4 18056470879870024272
69090 78 18186518821975780219
6992083 37 18060420187907501791
74978 22 18341614879363361655
77492 1 17703791422443058631
81228 2 17975417910806800792
8272917 22 18271252608202767583
84936 182 17700125788157809753

> <PUBCHEM_SHAPE_MULTIPOLES>
300.6
6.93
1.91
1.01
4.71
1.53
0
-1.46
0
-1.96
0
0.74
-0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.079

> <PUBCHEM_SHAPE_VOLUME>
164.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$