36921
  -OEChem-09042101293D

 41 43  0     1  0  0  0  0  0999 V2000
    1.0628   -0.6982    1.0501 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -3.3371   -0.8893 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    2.1271   -2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672   -0.6606    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427    0.4102    1.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    1.5647    1.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303    2.4972   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1571    0.4895    0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    1.0918   -0.1138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725    1.3850   -0.4701 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    1.0615    0.9281 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3218   -1.2860   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -0.1225   -0.4001 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6989    1.9436    0.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8564    1.8249   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -2.5717    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -1.6013   -1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -0.0801    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    1.2418    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    0.6272   -0.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8249   -0.8795   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    1.1584    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -1.5671    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -1.6901   -1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -2.9287    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771    1.5267    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   -0.0743   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    2.9718    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -3.3811    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475   -2.9206   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426   -2.4346    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -1.9487   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -2.3954   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -0.7297   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    1.0804   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    0.9017   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -0.6433    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -1.1138    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -1.4176   -2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -3.7030    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    2.8499    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 22  1  0  0  0  0
  7 41  1  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36921

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
51
54
5
41
31
4
37
60
36
47
70
45
33
24
34
40
44
38
49
66
2
12
22
21
46
71
58
69
25
39
26
68
55
64
59
10
42
48
9
16
62
52
50
67
53
13
17
8
28
19
18
30
11
43
63
7
56
14
61
35
23
6
3
29
20
15
57
27
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.45
10 -0.65
11 0.44
12 0.23
13 0.36
14 0.28
15 0.58
18 0.66
19 0.57
2 -0.08
20 0.3
21 -0.18
22 0.66
23 -0.15
24 -0.11
25 -0.11
3 -0.57
35 0.37
37 0.5
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.5
5 -0.57
6 -0.57
7 -0.65
8 -0.57
9 -0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 donor
1 20 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 12 16 17 hydrophobe
3 4 5 18 anion
3 7 8 22 anion
4 9 11 14 15 rings
5 2 21 23 24 25 rings
7 1 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000903900000001

> <PUBCHEM_MMFF94_ENERGY>
57.4158

> <PUBCHEM_FEATURE_SELFOVERLAP>
75.378

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335416915127046251
10366900 7 17131541756724214857
10369192 42 15145514961987515388
10616163 171 18340208595602085143
11045977 3 17917421026204930112
11135609 12 18261685860170795802
11370993 70 18201997681808699047
11578080 2 17416395675044422137
12422481 6 18199164253989147050
12500047 106 18341887472727642177
12553582 1 18188197741338476904
12633257 1 18114175350007311302
12788726 201 17631170775620583953
13140716 1 18340485685264316241
13224815 77 18267586981931445611
13583140 156 17560507525572343080
14081887 123 18201143412898090138
14115302 16 18412548708320267249
14178342 30 18267574883320088673
15375358 24 18202278070137636749
17093844 170 18267584598446324358
17349148 13 18187362173158358946
17980427 23 18189886681852347268
19141452 34 18410571751842511653
22393880 68 18266475363239697468
23402539 116 18113615673567912858
23557571 272 18202285839596766962
23558518 356 17969507202282928841
23559900 14 18201431485350937712
23598288 3 18272091659991441671
23728640 28 18342457063006425723
312423 11 17969788672985946351
34934 24 18337105670545444018
392239 28 17916855937441912608
5104073 3 18339357577902299344
5309563 4 17472989879242004635
9709674 26 18343585144350323623

> <PUBCHEM_SHAPE_MULTIPOLES>
477.01
9.38
3.3
1.37
1.56
1.42
0.22
0.4
-1.26
-2.47
0.53
0.43
-0.05
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
994.833

> <PUBCHEM_SHAPE_VOLUME>
273.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$