6433150
 OpenBabel05082101313D

 43 42  0  0  0  0  0  0  0  0999 V2000
    2.3220    1.5539    0.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616   -0.2202    1.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499   -1.2460   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856    0.1627   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963    1.7305   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -1.4015   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -2.3275   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    1.3736    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    1.5995   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950    0.4368    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    0.7630   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    0.6066   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632    2.5237    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -0.7663   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -1.3703    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208   -0.6664    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007   -2.7521    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -1.3706   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    0.3106   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    0.9096   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    2.7575   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    1.1037   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -2.3823   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -0.6437   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -1.3239   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897   -2.1403    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550   -3.3037   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -2.4192    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.3464    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    2.0360    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    0.1274   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016    1.3507   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052    0.7381   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    3.5414    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473    2.6038    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148    2.2257    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828   -1.3152   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178    0.3764    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -1.1200    2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -0.7543    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -3.2318    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305   -3.3841    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270   -2.7138    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  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  8  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 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 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 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  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>
6433150

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
199
203
164
38
125
97
88
126
177
12
194
45
153
100
90
119
87
95
150
96
128
183
104
71
210
75
158
179
181
41
44
113
114
109
31
208
155
6
157
192
91
176
64
165
103
11
3
53
163
102
15
127
55
133
209
129
10
47
170
98
72
149
168
107
137
59
77
17
76
131
25
152
186
139
182
57
159
73
205
21
50
80
117
93
110
40
211
196
122
197
82
9
94
35
132
62
86
154
175
142
207
18
138
190
118
81
2
201
42
5
111
37
60
108
105
161
89
30
166
84
7
141
200
33
8
162
151
189
13
68
70
54
173
147
144
48
49
202
123
180
174
56
34
36
83
130
156
52
101
20
23
145
206
58
46
148
14
167
69
204
65
124
16
191
198
66
188
85
121
51
136
92
4
134
135
27
106
61
116
120
67
140
79
22
160
146
171
112
169
19
195
29
184
39
185
172
193
28
43
99
63
32
178
78
115
187
74
143
26

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
11 -0.29
12 0.28
13 0.14
14 -0.29
15 -0.28
16 0.14
17 0.14
2 -0.57
31 0.15
37 0.15
4 0.06
5 0.14
8 0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
3 15 16 17 hydrophobe
3 3 6 7 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>
0062297E000000C7

>  <PUBCHEM_MMFF94_ENERGY>
32.3868

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
117890 22 18341052999009784431
12363563 72 18408323293497402513
12596602 18 15482096301835644335
13255334 9 18409168830771602487
13911882 115 18272368694304153794
14251710 61 18409451409733957485
14252887 29 18272079535298888248
14386348 63 18410008849191629599
15635459 17 18412822482251733311
18186145 218 11602821259501127876
18915474 69 17968099711556473844
19107657 162 18411132558633697485
20403669 9 18261951968224116707
20645477 70 18270099331789330149
20671657 53 17531521096371557877
20765182 33 17486802734704714587
21864079 5 11959432557285813426
221490 88 18342177735428687820
23559900 14 18334573499846486662
23590187 39 18410857663483418447
4921388 177 17749401325405933761
5352402 22 18200883979767440495
5486654 36 18129108831284410392
574716 61 15213307442936418487
7987 15 17987533536469772262
90316 7 15698008452754999665
9709674 26 18411689981069840421
9795274 37 18121502358325596782

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
9.55
2.81
1.49
1.28
0.52
-0.1
6.35
0
-1.23
-0.38
0.05
0.2
1.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
640.399

>  <PUBCHEM_SHAPE_VOLUME>
209.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
