93831
 OpenBabel05082101313D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -2.8862    0.8487   -0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -1.3602   -0.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971   -1.6718    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -1.3576    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329   -0.5892   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193   -1.2371   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    0.7976    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414   -0.8899    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885    1.8747   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -0.8025   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.5758   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -0.5000   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196    1.2695   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626    1.3752    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413    0.6670    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431   -1.7568    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781   -2.6410    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136   -2.1725    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -0.4503    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -0.5521   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -0.9027   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -0.4471   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -2.1782   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312    0.7500    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    1.1241    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    0.0638    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801   -1.6485    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    1.9604   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    2.8422    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -1.7482   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -0.0338   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5861    1.3988    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    2.4282   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036    0.7062   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568    2.2606   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659    0.6105   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    2.0734    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968    0.7894    2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9145   -0.0427    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93831

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
137
136
71
2
23
81
47
122
147
76
115
110
11
19
92
87
40
65
41
10
105
49
7
61
144
98
38
36
130
43
96
121
18
34
140
51
112
29
100
48
53
143
149
83
6
88
127
70
101
103
55
37
126
39
17
82
26
85
9
113
60
111
16
138
73
118
109
123
106
95
52
25
8
21
119
114
44
56
5
131
12
86
78
68
63
46
14
69
58
72
116
120
145
22
125
32
148
128
24
3
108
141
124
66
31
42
20
139
50
133
104
62
64
91
77
59
57
80
13
94
93
67
4
107
90
134
146
15
129
30
54
135
75
79
84
99
35
117
27
89
142
74
97
132
102
150
45
33
28

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
12 0.66
13 0.42
14 -0.29
15 -0.3
2 -0.57
37 0.15
38 0.15
39 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 15 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00016E8700000088

>  <PUBCHEM_MMFF94_ENERGY>
7.0229

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10753850 27 13912905167543083673
10912923 1 18411688889984779235
12523318 42 15140963967665077265
12555020 224 11384114137492622749
12596602 18 18335145263389258739
12616971 3 18337664235622365586
12839892 36 12973879312490679160
13237642 15 17095246899524388331
13398642 44 17388839748636417324
13675066 3 17531527560233859495
13885169 86 17751370697341223636
13955234 65 18115022988285813266
14123260 362 17632296744484013299
1420 369 11025798678167301040
14251752 14 16845582989461035950
14251764 75 17535206749859285804
14848178 5 8574710182877119472
15183329 4 12391521832588910153
15188451 53 12035724357712402520
15239154 128 18409442561932568221
17834072 8 14045744811328685947
17857418 61 7853853879896261304
18785283 64 16733846318125695180
20621476 78 9006775345985871201
20621476 91 15285644355914183457
21401589 2 17677611041970219328
21618674 53 18410849962834338851
21652331 79 18335134263313810149
21728266 224 11818987491773694831
23402655 69 18201998854883403574
23559900 14 17632014122799228758
23590187 138 18413106169030898304
32948 21 16271928173277502002
4463277 69 10303815393354049754
474 4 18040992990508841900
5104073 3 18260822722432126282
543368 44 18272365425201363625
5924683 9 11458416942953795223
59682541 52 12894512066958203657
633830 44 18341325613522153030
76465 3 11241976988019915775
90127 26 17969218937052515903
960060 61 13254796871750995840

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
13.92
2.03
1.28
2.56
0.26
0.23
9
1.9
1.61
0.07
-1.36
-0.04
-1.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
546.986

>  <PUBCHEM_SHAPE_VOLUME>
187.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
