5352491
 OpenBabel05082101313D

 25 25  0  0  1  0  0  0  0  0999 V2000
    1.0388    2.7193   -0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419   -1.4051    0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778    1.5972    0.4384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0237    2.1072    0.3673 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7696    0.3915   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.9072    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    1.2653   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -2.1312   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -3.4233    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    0.2812    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.4949   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622    1.7600    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882    2.6722    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    0.4314   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096    0.3991   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751   -0.9407    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -0.9713    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    1.4714   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645   -2.1342   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -2.0881   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -3.4672    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -3.5131    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813   -4.2858   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587    0.0407    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   -0.2127   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  1  0  0  0
  4  7  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352491

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.14
11 0.5
12 0.1
13 0.1
18 0.15
2 -0.57
24 0.15
25 0.06
3 -0.05
4 0.09
5 0.09
7 -0.19

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051AC2B00000039

>  <PUBCHEM_MMFF94_ENERGY>
9.9257

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
13839132 238 8788869819583098074
1420 336 17615973209789945635
14251711 518 18272360992821702735
14251717 144 18124025991204108943
17990270 104 18410007736905856635
20201158 50 18335977657752178931
20645477 70 18263634238394871799
20871998 184 17114393541586375008
23530152 11 17833834145941828911
23552423 10 18411425037622634069
257057 1 18122330298965037655
2748010 2 18267858385193997036
8199 65 18123184864476401359

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.92
3.51
0.73
4.49
1.9
0
1.46
0.01
-2.32
0.07
0.04
-0.05
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
409.106

>  <PUBCHEM_SHAPE_VOLUME>
132.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
