6437982
 OpenBabel05082101313D

 33 32  0  0  1  0  0  0  0  0999 V2000
   -4.5687   -1.2819    0.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    0.2448    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771   -0.5542   -0.0860 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5369    1.3619    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    0.8646    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    1.2908   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379   -1.6403    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    0.7069   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -1.1981   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -0.3745    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790    2.3818   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089   -0.9615   -1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -0.8405   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    0.6953    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -0.4444    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    0.1352   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    1.8112    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024    2.1567    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    0.0884    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -1.1955    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -2.3538    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073   -2.2019   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    0.2969   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693    1.5154   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -1.9192    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -1.2515    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -0.0042    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744    3.3641   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    2.2886   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932    2.3445   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -1.4761   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -0.2687   -2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082   -0.8733   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  6  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 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 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437982

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
97
117
78
171
50
99
132
107
148
57
101
145
82
23
165
144
69
109
141
32
55
172
95
111
88
147
58
160
70
65
16
112
24
137
134
120
87
53
83
126
34
72
26
152
28
42
15
43
5
130
140
91
153
86
167
71
73
155
35
96
7
18
66
121
31
118
84
49
4
158
22
90
47
123
124
17
108
151
19
79
77
115
94
159
106
67
75
173
3
169
80
156
122
37
56
161
157
81
54
166
30
51
62
131
13
21
110
164
139
89
133
114
104
105
12
52
11
20
113
38
33
93
103
61
149
168
63
44
64
136
128
135
36
127
59
119
41
25
100
143
154
98
116
14
170
45
10
6
163
68
40
48
162
142
76
8
125
29
150
129
2
27
60
39
9
46
102
146
92
138
85
74

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.06
11 0.14
12 -0.3
13 0.45
19 0.15
25 0.15
3 0.14
31 0.15
32 0.15
33 0.06
4 0.14
5 -0.29
6 -0.28
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 12 hydrophobe
1 7 hydrophobe
5 2 3 4 5 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00623C5E00000075

>  <PUBCHEM_MMFF94_ENERGY>
19.9325

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

>  <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 18342748428854755070
11471102 22 17846494816288022114
14252887 29 18335419131536003713
15501101 241 18201717379236883865
16945 1 18130208454591898244
17844478 74 18342166735653549772
18175812 5 18342165631657154692
18534176 82 18048021979066316948
20201158 50 18057315094140588326
20645477 70 18059557088765528661
20711985 344 17970056751991549529
20724930 14 18131349717438457790
20871998 22 18334573572824312265
20871999 31 17822290150292567301
21061003 4 17560228125127912248
231179 274 10231761071627890611
23402539 116 17677050136146527646
23532345 42 18335134323522025176
23557571 272 18040703762752710580
23590187 302 13190329206522004719
2748010 2 17772165562993201776
305870 269 11383837047498108213
31174 14 18201146732955295440
3286 77 18060415811499403098
4175511 376 17170698819017234596
449060 23 18333728022670615369
568465 68 17560225934626104002
7364860 26 18118688965831283973
81539 233 17389388430454890149
83771 10 18410577279660451107

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
6.38
2.01
1.32
4.28
0.66
0.24
-4.68
-1.92
-0.17
0.39
-0.29
0.19
0.94

>  <PUBCHEM_SHAPE_SELFOVERLAP>
491.015

>  <PUBCHEM_SHAPE_VOLUME>
162

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
