95392
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
    1.4720    0.4534    0.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -1.0777   -0.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -0.0477   -0.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    0.7497    1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -0.6589    0.0236 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7946    0.7363    0.3329 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2367   -0.5495   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -0.2426   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -1.8060    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    1.9133   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468    0.2213    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075    0.3358    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331   -0.0273   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    0.9934    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -0.4159   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -1.2666    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -1.0840   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    0.5830   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -2.6721    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -2.1435    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -1.5194    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489    2.1699   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    1.7003   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    2.7903   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -0.1916    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886    1.4166    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8487    0.2526   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164    0.4785   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9564   -1.1031   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95392

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
11 0.66
12 0.28
2 -0.56
3 -0.43
4 -0.57
5 0.56
6 0.28
7 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 acceptor
5 1 2 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000174A000000014

>  <PUBCHEM_MMFF94_ENERGY>
23.5833

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.344

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17894632556248783933
11062470 55 15791732992659205895
12932764 1 18188485783715724751
14251717 144 18408321107622962013
14415576 193 18409450267341482093
15775835 57 18342458192081716756
15852999 172 16660653925103470195
16945 1 18340222799296127778
170605 34 18411981373020185066
18175812 5 17676211294309994003
18186145 218 18335984181955025693
19422 9 17846786174248153451
20279233 1 17603588517536959811
20606313 2 18335420196551041524
20645477 70 18340200787678738199
21730867 7 18113615655844925931
23402539 116 18338506530211542086
23402655 69 18202563956151469941
3060560 45 18261390031476698094
4047638 21 18409168822202461550
5084963 1 18342176639937772656
522135 26 17703789206693387335
6333272 397 18187649153845312257

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.06
7.11
1.42
0.99
8.54
0.02
0.07
-1.58
-1.23
-1.36
0.09
-0.01
0.05
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
481.826

>  <PUBCHEM_SHAPE_VOLUME>
147.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
