262408
  -OEChem-05062421173D

 24 25  0     0  0  0  0  0  0999 V2000
    1.6703   -0.9210    2.4192 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -2.5190   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    1.6271    0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    1.3863    0.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -0.5567   -0.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    1.4873    0.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -0.5103   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228   -0.4945   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994   -1.1338   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -1.3093   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858    0.9544    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -0.3565    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -0.0308   -1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    0.8129    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    0.2564    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    0.5819   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174    0.7256   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -2.2048   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -0.1354   -2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -1.0636   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    2.4875    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    0.3766    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502    0.9473   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930    1.2030   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
262408

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.62
11 0.62
12 0.18
13 -0.15
14 0.69
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.57
20 0.37
21 0.37
22 0.15
23 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.49
6 -0.49
7 0.03
8 0.03
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 7 10 11 14 rings
6 8 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0004010800000001

> <PUBCHEM_MMFF94_ENERGY>
49.3373

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16989123145191815361
10498660 4 18343864402955338097
11132069 177 18413390938263349324
11471102 20 15410894068067849296
12236239 1 18040435503732604972
12403814 3 17748825207399521805
13538477 17 18333728026685916550
13583140 156 17312823779968392421
13764800 53 18343589533696032859
13965767 371 17612880292366423888
15219456 202 17418095433915947158
15342168 16 16299534814338455828
15375358 24 17918272051871970284
15375462 189 18040710372617182497
15669948 3 18410849992835617975
15775835 57 18187086152489498380
16752209 62 18340194293646020919
16945 1 18341894095445503543
18175812 5 17561082535793613060
18186145 218 17131833114874373457
19786989 88 15502667017603293086
20279233 1 17489590064930987598
20510252 161 18059016073326574281
20645477 70 15792271770326195762
22112679 90 18261380170220918422
22802520 49 17774459178360281950
22892500 29 15913320291130355712
23402539 116 18343016722977637628
23493267 7 18336555974803478554
23526113 38 16988570052483633366
23557571 272 18059860626852166414
23559900 14 18202291277773924294
2748010 2 18055625368397211173
34934 24 18334294266531753573
4340502 62 16805615750439537113
474 4 17387421348861490972
633830 44 17604160306459385910
7364860 26 18127130771370026470
77492 1 17967809479178584094
8272917 22 17023467426046305129

> <PUBCHEM_SHAPE_MULTIPOLES>
324.15
7.14
1.67
1.41
1.82
0.36
0.39
-2.22
0.09
1.05
0.05
-1.19
0.43
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.435

> <PUBCHEM_SHAPE_VOLUME>
177.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$