75816
  -OEChem-10091909573D

 44 43  0     0  0  0  0  0  0999 V2000
    6.8194    0.0092    0.0078 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    0.6533    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7822   -1.0298    1.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7953   -0.9568   -1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9439    1.0024    0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    0.5044   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345   -0.3445   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -0.3294   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    0.4313   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    0.5196   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9924   -0.4690   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834   -0.3140   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3106    0.3115    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    0.5821    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5481   -0.5837    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -0.2229    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8286    0.2363    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601    1.1366    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699    1.1799   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374   -0.9807    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -1.0238   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -0.9531   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -1.0132    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    1.0343   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884    1.1334    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    1.1943   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    1.1530    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9372   -1.1080    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -1.1370   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -0.9305   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -0.9970    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3058    0.9919    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3709    0.9389   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    1.1980    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190    1.2878   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5253   -1.1709    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5444   -1.2930   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593   -0.8970    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -0.8228   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8946    0.8074   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7015   -0.4213    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8759    0.9385    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6084   -1.4922    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6205   -1.4162   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 16  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75816

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
57
94
19
92
102
35
50
113
53
74
47
82
114
90
12
15
107
64
103
119
54
2
36
71
14
72
100
88
3
105
10
21
31
104
16
112
11
73
55
115
33
84
26
4
46
91
22
45
78
29
20
70
108
62
106
9
98
76
75
40
7
121
95
56
117
93
101
6
5
116
60
69
123
32
13
18
48
28
111
65
110
96
87
49
37
85
42
51
86
52
8
38
67
34
44
43
58
79
17
89
83
99
61
66
39
118
109
77
23
97
59
27
68
30
81
120
24
25
122
80
41

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.51
16 0.28
2 -0.55
3 -0.77
4 -0.77
43 0.5
44 0.5
5 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 17 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 1 3 4 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001282800000001

> <PUBCHEM_MMFF94_ENERGY>
-28.4133

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.407

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17988928886457441083
12091667 2 18260829302933556333
14123256 10 16588022411997501489
14251764 18 17967533454578558673
14251764 46 18410573989446418437
155225 1 11887663001921685258
17834076 25 18410292514475002021
18006028 8 18202001032231784921
20621476 8 18333448738454065325
21150785 3 15574713599566600661
22224240 67 17095241436236414754
232437 2 18335138687172225458
23521765 1 18341895199552817901
246663 6 18335423469858907123
28498 318 18059858350651232013
33684 2 18410573985151451144
5283156 175 17749389251973257319
67123 10 18410575106143196645
8209 1 18410575093838595445

> <PUBCHEM_SHAPE_MULTIPOLES>
330.22
32.52
0.88
0.74
20.97
0.02
-0.01
1.28
0.51
-0.68
0.01
-0.91
0.14
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
586

> <PUBCHEM_SHAPE_VOLUME>
214.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$