263521
  -OEChem-04262414273D

 24 25  0     0  0  0  0  0  0999 V2000
    1.4754   -2.5387   -1.1778 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    1.8943    2.0430 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -1.5402    2.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    0.9990   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    0.8386   -1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -0.3431    0.4459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    0.9088   -1.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -0.3081    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -0.2905    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.6849    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -0.7999    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    0.5865   -0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807   -1.0826   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    0.8721    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634    0.4928   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -0.7079   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045    1.2470    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    0.4570   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861   -1.3396    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -0.6557    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    1.5194   -2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417   -1.3115   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    2.1514    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    0.7489   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
263521

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
6 6 7 8 11 12 15 rings
6 9 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0004056100000001

> <PUBCHEM_MMFF94_ENERGY>
51.6571

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18412824681322357517
10498660 4 17676202455557579509
107287 299 18411984658854945350
11132069 177 17458063772080114517
11471102 20 18131350808771510020
11543360 7 17988626528759010517
11615757 297 17489870448832926743
12236239 1 16128660743173904426
12730499 353 18413671314250762475
13538477 17 16081368565803160537
13583140 156 17702687509349589419
13764800 53 17603308137413023193
14115302 16 15626211455493817565
14993402 34 16630528444584312092
15219456 202 18407763633715887206
15375358 24 18187364324530714215
15669948 3 17023181664839991235
16752209 62 14692285093803090365
16945 1 17989490731760352306
18175812 5 18334016124681597838
18186145 218 18409454660850107896
18219364 16 18200317739763517298
19422 9 15985113993877392446
19862831 5 16845570924254427197
200 152 17703790292877092382
20279233 1 18334859415503012642
20600515 1 17603577547689767844
20645477 70 18201159858280698950
21639500 275 17845931935112041528
2255824 54 17203320148282093168
22802520 49 18189624838922824062
22892500 29 18130781274243126176
23402539 116 17748825246022481230
23493267 7 17530967990187409754
23526113 38 18337390426787484922
23557571 272 17896054250484983547
23559900 14 17822014173259331638
23598291 2 16558765493897949904
238 59 18201141205042287270
25 1 18202285814274946786
2748010 2 17842557624379264018
3060560 45 18060409227557053540
3472631 163 17095527309322868973
474 4 16628817690849768832
495365 180 18199730523065460313
633830 44 17345219824654408568
7364860 26 17460301175485515178
77492 1 16200160888953398322
8272917 22 17631464379690309439

> <PUBCHEM_SHAPE_MULTIPOLES>
346.6
6.81
1.92
1.59
3.04
0.09
0.3
-0.11
-2.18
-2.15
0.46
1.53
-0.03
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.417

> <PUBCHEM_SHAPE_VOLUME>
192.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$