853264
  -OEChem-05231302583D

 23 25  0     0  0  0  0  0  0999 V2000
    4.6947    1.1088    0.0184 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    1.6995   -0.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -2.5565   -0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315    1.4786   -0.0311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -0.3946   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -0.6683   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751    0.9158   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    0.7442    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -0.7406   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -1.3470   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    0.6675   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -1.5618    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    1.2295   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -0.9820    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    0.4068    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6523   -1.0561   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -1.3580    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    0.9722   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320    0.8690    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    2.4856   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -2.6443    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    2.3116   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -1.6272    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
853264

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.47
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 0.18
2 -0.36
20 0.4
21 0.15
22 0.15
23 0.15
3 -0.57
4 -0.6
5 -0.12
6 0.14
7 0.18
8 0.28
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
5 2 5 6 7 8 rings
6 4 5 7 9 10 11 rings
6 9 11 12 13 14 15 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>
3

> <PUBCHEM_CONFORMER_ID>
000D051000000001

> <PUBCHEM_MMFF94_ENERGY>
44.1112

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.635

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16609416383150354615
10608611 8 18410853244036177120
10967382 1 18410856533880541798
10980938 120 18408886209344410058
11132069 177 18412258432717761504
11471102 20 18410851032022212996
11543360 7 15769482222813280132
12251169 10 18335418002070289616
13140716 1 17977952602577468089
13221675 6 18410293631303720502
13380535 76 18411418427520285470
14144814 61 18410011022355358576
14325111 11 18410855430121581893
14897335 6 18410853274359144734
15196674 1 18410573967976895682
15219456 202 18413112740615678358
15309172 13 18411708655692878747
15442244 35 18194681467160862658
15536298 74 18342458106387858710
15775835 57 18411703175008595232
16945 1 18338234976276930206
18186145 218 18341336569724709741
193761 8 17834114521533525197
200 152 18130496501337940621
20510252 161 18272373044504982609
20645477 70 18269270179720581247
21267235 1 18410301332127627022
21501502 16 18411130351199907390
2334 1 18410573950928960277
23402539 116 18342448274975577421
23402655 69 18343012264575042813
23463225 33 18335701598402018446
23559900 14 18272373097041485420
2748010 2 18337674092276611999
3312278 4 18340491157194653864
335352 9 17978228257725721687
474 4 17024317538173020564
4990 188 17988653978005814612
5104073 3 18410012113292889858
528886 8 18411414007755981122
53812653 166 18342453764059962552
54173680 148 18120938570753053211
69090 78 18413385449374292239
7364860 26 18269837523947915398
9709674 26 18341336664515027982

> <PUBCHEM_SHAPE_MULTIPOLES>
293.84
6.91
1.97
0.6
2.21
0.62
0
-2.36
-0.14
-0.23
0.01
0.03
0
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.908

> <PUBCHEM_SHAPE_VOLUME>
161.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$