6429039
 OpenBabel05082101313D

 43 42  0  0  0  0  0  0  0  0999 V2000
    1.0003   -1.5932    1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -1.1932   -0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803    1.3019    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    0.1346    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -1.0648   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    0.3581   -1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    0.8186   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    2.0286   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622   -1.6483   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -0.9364    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -2.3465    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641   -2.6567    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    1.3376   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -1.4300    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    2.0105    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    2.9503    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    1.9290    1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0009    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.5205    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -0.3444    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -1.0801   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053   -1.7073   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901    0.2935   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    0.6977   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874    0.4001   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    1.6695   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331    0.0829   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    1.4434   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    2.4462    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    2.9016   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -2.7146    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -3.5654    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -2.8794   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786    1.4980   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428   -1.9738    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -0.3764    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -1.7930   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538    2.6257    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155    2.9988   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    3.9638    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.8954    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    1.1222    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    1.7003    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6429039

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
109
189
17
134
64
20
168
76
129
45
182
190
146
37
175
176
86
73
69
138
163
96
147
198
101
174
207
199
173
99
60
89
85
72
206
62
114
98
188
36
11
78
61
103
125
194
82
139
205
124
105
180
40
7
66
117
142
88
150
107
165
90
15
187
91
172
6
158
118
32
51
195
39
122
115
81
177
52
71
47
26
171
3
18
167
185
159
130
178
23
92
67
8
44
102
193
84
74
200
48
108
151
94
116
119
113
56
100
53
57
75
25
120
35
148
145
162
63
184
29
79
156
38
131
22
58
43
155
104
19
126
170
135
41
50
9
106
111
54
127
16
152
33
136
203
65
70
144
4
14
13
197
112
183
80
121
209
83
10
204
186
166
110
95
42
202
181
27
157
160
87
208
161
24
149
154
59
192
153
46
34
123
5
141
93
31
143
132
68
55
164
30
97
21
12
179
28
2
196
77
133
169
137
128
49
140
191
201

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
11 -0.29
12 0.42
13 -0.29
14 0.14
15 -0.28
16 0.14
17 0.14
2 -0.57
31 0.15
34 0.15
4 0.06
5 0.14
6 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 2 acceptor
3 15 16 17 hydrophobe
3 3 7 8 hydrophobe
4 5 6 9 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0062196F000000BD

>  <PUBCHEM_MMFF94_ENERGY>
30.2285

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18339928224262950065
13027679 85 17832144201244595647
13140716 1 18265041436820548506
13764800 53 18342454824758498973
13899415 154 18048889777588339955
14178342 30 18339065034895528416
14251745 187 17110431442745477385
14787075 74 18263920124192206279
15775835 57 17748817527739208582
16945 1 17972016292255087382
17357990 137 17624962842680764571
18219364 16 17825938239378612573
18981168 100 18271525299538529498
20510252 161 18263640826130749334
20645476 183 18270401581517888213
20671657 1 18122343480398796354
21141583 151 18198909291243881840
22802520 49 17988085495823370278
23419403 2 16461044512273080614
23558518 356 18409737231259925767
353137 74 18261944262503771778

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.52
3.46
1.32
3.04
0.46
-0.17
1.85
-0.44
-2.36
0.94
-0.04
0.05
-0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
642.122

>  <PUBCHEM_SHAPE_VOLUME>
208.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
