69644
 OpenBabel05082101303D

 37 36  0  0  0  0  0  0  0  0999 V2000
   -0.7664    1.7702    0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287    0.0450    0.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -1.0895    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -2.0786   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806   -0.4081   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -1.3812   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007    0.6611   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714   -0.2548   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -0.7820    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    2.4600   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209   -0.9708   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    3.5951    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -1.5665    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -0.3438    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -1.6512    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -2.8643   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.5835    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -1.1773   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    0.0600   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -0.9971   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -2.1255   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.0664   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    0.2052   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.5449    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235   -1.6220    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -1.1018    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    0.0096    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    2.8595   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    1.8149   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   -1.8002   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -0.5504   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    3.2112    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    4.2799    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    4.1575   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -0.7944    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348   -1.9894    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -2.3529    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  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  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  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
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69644

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.28
11 0.28
2 -0.56
7 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001100C00000079

>  <PUBCHEM_MMFF94_ENERGY>
19.9081

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.332

>  <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 9655580724896324243
108231 29 18334581260530948627
10989021 7 18411420647881078037
14022349 108 18195528318452267312
14251717 144 18338517576767298071
17844478 74 18201717302070020746
18380122 1 18130223736080464390
19973954 147 17979073782658124070
20645477 70 18120363509677445111
20711985 327 18412832395178430359
20871998 22 18341622485993224495
21061003 4 18409166619221861815
22213442 358 18411135857474542487
22802520 49 17770503028196964158
23402539 116 18340753884792604998
23419403 2 17970882635305064469
23557571 272 18197781003266319622
2748010 2 18270390586237378797
3084891 72 15963714946338082958
528862 383 18120931965008669997
57672749 33 18341330114605284729
58734985 188 18411420652133782349
58734987 50 18195812001310855461
58734987 86 18411140276652842725
5902787 121 18261393398810276835
7364860 26 18196940087461637693
81228 2 18049453538884125453

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.07
3.28
0.92
1.96
4.08
-0.02
-4.56
-1.55
-0.77
-0.17
-0.36
-0.17
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
460.136

>  <PUBCHEM_SHAPE_VOLUME>
163.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
