56606114
  -OEChem-05072410413D

 47 49  0     1  0  0  0  0  0999 V2000
   -7.0765   -1.3454    1.8951 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913    1.1788   -0.6170 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.7765    1.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683   -0.0234    1.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -0.7589   -0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -0.6138   -1.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674   -1.2131    0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -2.2993   -1.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -0.9575   -0.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -1.3145   -0.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145   -0.4960   -1.2212 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5168    1.4188    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065    0.0186    0.5625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3205   -1.6493   -0.7447 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4738   -1.9990    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929    1.9381   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776    2.4444    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655   -0.3036    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -0.8159   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -0.5591    0.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6291    0.9123    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286   -1.4783   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    1.8127    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391    1.3626   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    3.1637    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    2.7134   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157    3.6140   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6652   -1.9735    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -0.5548   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -0.1353    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -2.4306   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    2.1375   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606    1.2245   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    2.8818   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    2.1281    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763    2.5844    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    3.4236    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -1.4501    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -0.8047    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274   -0.2281    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501    1.4747    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    0.6850   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    3.8650    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885    3.0649   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    4.6659   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436   -3.0400    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0384   -1.7844   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 40  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 28  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 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  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 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  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 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56606114

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
3
93
78
72
7
32
71
52
20
90
2
65
81
83
61
85
15
55
49
6
96
43
84
89
54
92
21
58
37
26
79
67
10
48
59
97
44
47
86
24
51
31
94
56
17
16
22
14
98
75
95
40
69
5
82
4
66
50
25
30
91
35
77
70
87
62
76
64
60
13
11
8
45
68
19
53
38
39
33
80
27
63
88
34
23
29
42
73
41
74
18
9
12
57
46
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.19
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 -0.45
20 0.27
21 -0.14
22 0.66
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.47
3 -0.57
38 0.37
4 -0.65
40 0.5
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.57
6 -0.57
7 -0.43
8 -0.57
9 -0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 hydrophobe
1 10 donor
1 20 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 acceptor
3 12 16 17 hydrophobe
3 4 5 18 anion
4 9 11 14 15 rings
6 21 23 24 25 26 27 rings
7 2 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
035FBDA200000001

> <PUBCHEM_MMFF94_ENERGY>
71.6868

> <PUBCHEM_FEATURE_SELFOVERLAP>
69.761

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18200599086034270527
10670039 82 18338251443857381276
11578080 2 10949010968992818995
12107183 9 17759515578203829586
12107698 1 18408321111775348738
12166972 35 17604151522670997477
12403259 118 18409440380521899868
12422481 6 18268171824346375801
12596602 18 17385722542923883241
12925494 130 18268985402331303521
13140716 1 17904485456102331743
13583140 156 18339916039551403837
14341114 176 18334579087461937686
14341114 328 18270687587589721919
14466204 15 18341039741136890416
14840074 17 18200603630451742519
1601671 61 18337952278189374452
17349148 13 17822291322597157726
17492 89 18337675204969430651
20715895 44 17907008483317777725
20739085 24 18040152921108532868
21033648 29 17631995473955530330
21792934 111 18409451389161103905
22393880 68 18341055138235846348
23227448 37 18340765932202120701
23559900 14 18056757624608089550
350125 39 18411986870567878461
392239 28 18336270149288739123
469060 322 18263940984727264873
508706 21 18267017258968346308
5104073 3 18265050245482202107
9981440 41 18269832030531548691

> <PUBCHEM_SHAPE_MULTIPOLES>
546.83
14.73
3.6
1.45
3.04
2.46
-0.15
-4.21
-6.18
3.03
-0.29
0.43
-0.08
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1123.319

> <PUBCHEM_SHAPE_VOLUME>
320.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$