38884
  -OEChem-05042417083D

 45 45  0     0  0  0  0  0  0999 V2000
    0.0391   -2.4640   -0.0371 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -0.9660    0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -2.5102   -1.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -2.8216    1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    2.3607    0.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -0.0174   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -3.4759    0.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    0.9605   -0.2619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687    1.5419    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    1.7764   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    1.3882    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    1.8947   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    2.4656    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    0.1606    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816    2.0873   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032    1.1087    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    3.8462    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868   -0.3058   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -3.7197    1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -3.1751   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768   -0.1351   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    0.6424    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    2.3523    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    2.6833   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    0.9448   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    2.7412    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187    0.9915    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787    2.9991   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    2.1708   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    1.2397   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    4.5781    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    4.1266    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302    3.9345    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364    1.8087   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405   -0.7601   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -0.9917    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -4.1399    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -2.7900    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -4.4482    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670   -3.0925   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -2.2447   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -3.9917   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452   -1.1023   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8731    0.5283   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1615    0.2978    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  2  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38884

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
77
35
72
83
34
86
43
53
96
90
42
50
58
54
31
106
25
11
103
29
20
79
62
87
46
104
2
59
38
13
84
24
9
63
93
100
36
19
80
107
99
41
60
56
98
69
74
73
68
89
7
27
70
52
33
82
18
95
88
92
94
91
30
61
78
28
85
65
75
101
47
26
37
39
6
14
57
71
8
21
45
102
48
44
16
81
12
105
4
97
76
51
66
22
10
40
15
3
49
64
17
67
55
32
5
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.62
11 -0.14
13 0.17
14 0.39
16 0.72
17 0.14
18 0.37
19 0.36
2 -0.27
20 0.36
3 -0.65
34 0.4
4 -0.65
5 -0.62
6 -0.62
7 -0.85
8 -0.87
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 8 donor
4 5 6 8 16 cation
6 5 6 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000097E400000001

> <PUBCHEM_MMFF94_ENERGY>
39.2751

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17988635303134811631
12553582 1 17980760429453632467
13083527 12 18192697965126853691
13140716 1 18195787773268522442
13257819 37 18116729593133839364
14251757 5 17760104191051068020
14790565 3 18339651156335122729
15420108 30 17985579794860854011
16752209 62 17977938309169114274
19591789 44 17978508960056796059
20028762 73 17768810115498631031
20600515 1 17034681207794270809
20645476 183 17896882251681812588
20645477 70 18339343190552901183
20871999 31 18050569848340187908
20905425 154 18128535959882675724
21452121 199 18195229032604506081
23366157 5 18044098951616594816
23419403 2 17608976068013830251
23557571 272 16978985403144561830
23558518 356 17977668610766201025
23559900 14 18052522284342864953
25147074 1 18058167216327932649
266924 87 18338798914231864917
2748010 2 17619621823268013873
283562 15 18343309162405631144
3060560 45 18267008622131719333
3084891 72 18340768260047956248
3178227 256 18266468783623989593
3759504 43 18042403719192049956
43471831 8 18410854339379516336
59554788 191 17978779117551952487
81228 2 17404569469261629587
9925002 15 17627186214064116430

> <PUBCHEM_SHAPE_MULTIPOLES>
398.49
7.53
5.42
1.12
4.1
4.19
-0.06
-3.88
-3.94
-3.99
1.21
-0.6
0.42
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.994

> <PUBCHEM_SHAPE_VOLUME>
243

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$