66460347
  -OEChem-05042406573D

 37 39  0     1  0  0  0  0  0999 V2000
    1.2472   -4.2730    0.2374 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687   -1.5534   -0.6362 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486    1.5225   -0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499   -0.1924    1.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -2.7617   -0.1578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7786   -2.5263    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -1.6171   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470   -1.3727    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    0.0893   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    0.6571    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453   -1.1985    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -0.9806   -1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    0.4926   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -0.1437    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    0.0742   -1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522    0.8224   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    2.0069    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355    2.1562   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297    2.7427    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    2.3256    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    3.7299    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -2.9463   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927   -3.4349    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -2.3843    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -1.6861    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -1.2947   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    0.1322    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239    0.5666   -2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852    0.3711   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    2.4750    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3187    2.7416   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870    3.7813    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083    2.3964    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286    1.8960    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    4.3721    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    4.1681   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    3.7197   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66460347

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
61
9
17
48
60
16
3
63
62
34
46
59
12
44
13
49
39
52
58
31
27
43
8
29
4
11
35
6
7
18
37
55
28
54
20
38
50
25
45
24
33
26
10
19
23
56
21
53
5
22
41
30
64
32
40
42
47
15
51
2
14
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.29
10 0.23
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.57
5 0.43
6 0.18
7 -0.14
8 0.2
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
5 2 4 8 9 10 rings
6 7 11 12 13 14 15 rings
6 9 10 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03F61ABB00000001

> <PUBCHEM_MMFF94_ENERGY>
50.8277

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.444

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18413392046496832349
10937287 8 18409729594829068328
11370993 70 18410009961504165860
11640471 11 18187365428258493111
12107183 9 18262782048511717224
12173636 292 18337112379210949143
12633257 1 18115856435030882408
12788726 201 18050270763591933591
13103583 49 12108056739278416684
13134695 92 17760087315486751974
13590594 115 17402055491670033138
13965767 371 17895469233152872636
13994607 96 17983296220609515724
14123250 116 17987812808344713289
14251764 38 18342175583413156840
14251764 75 18340779190582138425
14466204 15 18266171730869357434
14468879 13 18260835903560007617
14739800 52 18051674827888834024
14848178 96 18411699863700073472
14957384 54 18335412513344743760
15163728 17 18337404811028552932
17834072 32 18410857685137966792
17980427 23 18051383233262428186
18186145 218 17608097464504472499
20671657 1 18193562159934211623
21095088 737 18270398420505873665
21860390 5 18054787278391159366
21864079 5 18410012143299592217
22749437 52 18335703784878105757
22950370 63 9439128692757079632
23559900 14 18269271262136923854
2838139 119 18198336459040522364
3117164 225 18336813300254880544
345986 75 16163269791161474731
3472631 163 18342454790863491301
43658 37 18336828585431478621
469060 322 18118986886654204299
474 4 18189053093045315587
526903 126 18412547617561721105
56633871 153 8214148477790793929
5895379 119 17483959276663895233
6328613 192 18187937196771374996
67856867 119 18266166254295626323
7808743 9 18122625217690596936
84936 182 18341048506284082306
9971528 1 17763457318578562082
9981440 41 18336540616032155242

> <PUBCHEM_SHAPE_MULTIPOLES>
427.04
9.24
4.58
1.21
0.38
0.73
-0.22
-11.02
-1
-2.96
0.79
-0.12
0.05
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.197

> <PUBCHEM_SHAPE_VOLUME>
244.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$