64962634
  -OEChem-05072408423D

 36 37  0     1  0  0  0  0  0999 V2000
   -1.7042    0.8316    2.2543 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8046   -1.4958   -1.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    2.4300    0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    0.2167   -0.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.6677   -0.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -0.9698   -0.2064 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3228   -1.5083    1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    1.5378    0.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1893   -0.6377   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    1.4752    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -2.2519    1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -2.4223    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    0.0420   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.9634   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    0.2947    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -0.3922   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132    0.1134    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -0.5737   -1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851   -0.3208   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -1.7515   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -0.6885    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    1.1615    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    0.9242   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -3.1093    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373   -1.6340    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -2.6402    2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -3.2249    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286   -2.8994    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -1.8702    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179    3.6201    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254    2.9948   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    3.3797   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341   -0.5877   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252    0.3056    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559   -0.9105   -2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505   -0.4619   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64962634

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
8
17
9
18
5
4
11
3
7
14
2
21
12
15
16
13
6
10
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.57
13 0.12
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
23 0.37
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.48
5 -0.73
6 0.36
8 0.36
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 donor
3 7 11 12 hydrophobe
6 13 15 16 17 18 19 rings
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03DF404A00000001

> <PUBCHEM_MMFF94_ENERGY>
86.0801

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
12202030 40 17313403205110127283
12326174 3 18337941363849215732
12553582 1 18268154145253572391
12716301 132 17388832056501976530
13009979 54 17346332448437745430
13134695 92 17825644708645213418
14787075 74 17764877183801154635
14817 1 15286201859790927801
15852999 172 18120931973915141704
16752209 62 17274542015052266873
16945 1 18260830397158524484
1813 80 18127689336225044582
18186145 218 18187369835031783735
19765921 60 18196079178125335233
20361792 2 18268982103447584847
20600515 1 17698136492402269897
20645477 70 18341887515835278935
21524375 3 18052244391558952084
21731516 1 18267020544438368590
22112679 90 17979641139100252570
2255824 54 18411135848689344806
22907989 373 16893715527747580100
23402539 116 18196379126400230854
23419403 2 17833312887563179494
23598291 2 18202011993077904297
25 1 18268149949160156100
2748010 2 17974030610515759066
3286 77 18040989601626911139
3323516 105 18186805803031739251
34934 24 18131353029154051417
394222 165 18196073654982054792
4340502 62 18189900988604350659
474 4 18267865171401164796
495365 180 17677308555876067127
6992083 37 17342686390565185224
77492 1 18060136552994744721
81228 2 17621585125669591377
9981440 41 16405327838894304136

> <PUBCHEM_SHAPE_MULTIPOLES>
371.18
5.58
2.57
1.83
3.63
0.45
-0.21
-0.04
1.74
-3.13
-0.98
0.67
-0.54
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.43

> <PUBCHEM_SHAPE_VOLUME>
211.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$