6427087
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
    4.3926    1.2719   -0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    0.2641    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    1.0091    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    0.3716   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677    0.5243   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -0.3779   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -0.9013   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338   -1.2834    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -0.3590    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170   -0.7525    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203    0.2332    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659   -0.7895    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375    0.6865    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320    0.9386    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761    2.0746    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -0.0488   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762    1.4248   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    1.2482   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    0.6023   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420   -0.2883   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472   -1.4420   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8510    0.0270    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138   -1.6683   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -2.3387    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    0.6957   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909   -1.7819    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127   -0.0639    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6427087

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.14
11 0.5
23 0.15
24 0.15
25 0.15
26 0.15
27 0.06
5 0.14
7 -0.29
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006211CF00000029

>  <PUBCHEM_MMFF94_ENERGY>
10.0686

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 11025806391849423798
11062470 55 16009033860754966891
11401426 45 15864069875630481779
114248 4 15769773563677678648
11458722 120 8358264756587265983
117890 112 16515681122226405957
124424 183 14562536171742153439
12616999 72 16487262049847395214
13675066 3 9007049167388544743
14123238 8 16128653054902876304
14251717 144 18408886243440501796
15501527 24 18272364304631267239
170605 34 18410578345023648914
17834072 33 18272929457570562885
17834076 25 14851607665430264162
20279233 1 17022910016669332435
20528008 55 17966972716174618290
20645477 70 18261387781088232930
20767249 213 18260829332529036908
20828058 21 15985102994249824009
22485316 2 16370725932799258602
22959321 54 18413390960339780520
23218964 4 9799699190385667787
23402539 116 18060412491294426325
23402655 69 18201434732140244309
23590187 130 10375881787506017771
328317 168 18260547831344672683
42 15 9295287252953662203
59345606 91 18411416198732757257

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
10.42
1.17
0.8
0.85
0.01
0.05
-1.34
-1.54
-0.5
0
0.35
-0.09
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
406.001

>  <PUBCHEM_SHAPE_VOLUME>
138.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
