16872
 OpenBabel05082101303D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -0.6817   -0.2374    0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -0.8837    1.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -0.3333   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405   -0.6740    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -1.3714   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    0.3774    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -1.4941    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433    0.7243   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    1.7186    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -0.2243    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    2.1368   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    0.2610   -1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -0.2565   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    0.6465   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929   -0.7869    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -1.6388   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -2.3472   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -1.1096   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949    0.0330    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    0.4948   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668   -2.2696    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -1.8026    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    0.7081   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183    2.4060    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    2.1884   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    1.6149    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    2.8480   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    2.2131   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    2.4519    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    0.7349   -2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267   -0.8232   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    0.5535   -2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16872

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
126
113
40
108
71
121
79
56
104
78
132
18
115
74
116
3
44
58
30
81
10
34
152
86
36
59
14
66
129
60
82
93
157
77
47
67
65
69
138
150
107
153
90
19
109
6
11
148
105
51
146
99
160
145
55
103
75
57
123
111
21
9
102
54
118
52
110
119
80
96
95
85
94
26
72
106
147
37
141
49
53
133
68
131
155
12
139
4
135
28
70
100
31
120
17
84
62
50
156
122
32
45
46
101
134
2
29
158
87
89
151
137
88
13
125
25
130
136
39
143
140
16
27
33
22
112
114
42
23
149
144
97
92
20
63
154
5
64
124
48
24
35
159
7
43
128
127
15
38
8
117
76
91
83
142
61
41
73
98

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
7 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 9 hydrophobe
3 8 11 12 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000041E800000071

>  <PUBCHEM_MMFF94_ENERGY>
18.5282

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

>  <PUBCHEM_SHAPE_FINGERPRINT>
11615756 56 18413384332973166408
12162725 195 18341886360220115364
12932764 1 18411711975702936222
13296909 8 17022897977796932319
15342168 16 17916884528380175849
15775835 57 17846776304091735908
17834069 15 16805597011054125350
18186145 218 17632585928969289582
20645476 183 14692303815307122693
20653085 51 18059014960565592847
20871999 31 12607403273890653411
22096605 113 18201145598999331694
23402539 116 17530958112401315447
23557571 272 18261688042177607971
23598291 2 15768386967614003094
528716 315 15195562420359019615
8050 44 18337948987321623308

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.32
1.79
1.3
4.36
0.7
-0.16
2.56
0.56
0.15
0.06
-0.97
-0.26
0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.831

>  <PUBCHEM_SHAPE_VOLUME>
149.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
