64944
  -OEChem-05102420133D

 37 41  0     0  0  0  0  0  0999 V2000
    5.2078   -0.0572    0.7640 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083   -0.0549    0.7620 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.9658    1.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -2.4245   -0.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    3.1003    2.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897   -2.8254   -0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907   -2.8243   -0.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.3420    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.5384   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -0.4931    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590   -0.4925    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.6937    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -1.8074   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -1.8071   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.3366    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    1.6155   -1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    0.0269    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    0.0281    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    3.9581   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -2.5792   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -2.5788   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779   -0.7456    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6786   -0.7443    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    2.8804   -2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.0482   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -2.0473   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    4.0439   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.7209   -2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    1.0471    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    1.0485    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    4.8535    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -3.5972   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -3.5978   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.9662   -3.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    5.0180   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -3.6956   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4697   -2.3059   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 25  1  0  0  0  0
  6 36  1  0  0  0  0
  7 26  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 16 24  1  0  0  0  0
 16 28  1  0  0  0  0
 17 22  1  0  0  0  0
 17 29  1  0  0  0  0
 18 23  1  0  0  0  0
 18 30  1  0  0  0  0
 19 27  1  0  0  0  0
 19 31  1  0  0  0  0
 20 25  1  0  0  0  0
 20 32  1  0  0  0  0
 21 26  1  0  0  0  0
 21 33  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 34  1  0  0  0  0
 27 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64944

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 -0.14
11 -0.14
12 0.09
13 0.08
14 0.08
15 0.63
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 0.18
23 0.18
24 -0.15
25 0.08
26 0.08
27 -0.15
28 0.15
29 0.15
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
37 0.45
4 -0.17
5 -0.57
6 -0.53
7 -0.53
8 0.71
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 3 8 9 12 15 rings
6 10 13 17 20 22 25 rings
6 11 14 18 21 23 26 rings
6 4 8 10 11 13 14 rings
6 9 12 16 19 24 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0000FDB000000001

> <PUBCHEM_MMFF94_ENERGY>
78.7197

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.819

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18271814511222840803
10165383 225 16756104488115777828
11045515 52 18260831479390062990
11640471 11 15949615496629137173
12035759 4 18119561866457314452
12788726 201 17896879859369023074
13004483 165 18262795159955205386
13132413 78 18342741861654509021
13140716 1 18271528602258246987
133893 2 17900535988997803823
13681431 1 18188502396243043612
14790565 3 17908422807579618608
14840074 17 17826224383871620516
14955137 171 18194428755274171914
1601671 61 18411420652065080611
17357779 13 18266155310723958559
17980427 23 17989207071009414943
17980427 26 17197680907356572489
1813 80 18187365445353732386
18336668 15 18338797934867830505
18785283 64 17900550278422660299
20600515 1 18411990173308526310
20642791 178 17974575998047330564
20739085 24 18264203789253935328
22907989 373 18190744116211545644
23366157 5 18045497783884354579
23419403 2 18125975347520250901
23559900 14 18119238713472027235
25222932 49 15113621591668136079
283562 15 18263643974759002698
350125 39 18268713999374187347
4409770 3 17974273344734628663
469060 322 17678191403209154032
497634 4 18128268805133804582
6443956 14 18411982502786552995
7364860 26 18053944236413849715
81228 2 18118986697026770154

> <PUBCHEM_SHAPE_MULTIPOLES>
530.04
7.32
4.92
1.61
0.01
3.86
0.03
-8.09
-1.58
0
1.73
0
2.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1200.633

> <PUBCHEM_SHAPE_VOLUME>
279.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$