440151
 OpenBabel05082101313D

 27 26  0  0  1  0  0  0  0  0999 V2000
    0.6700    0.7389    1.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -0.2135    0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    0.7732   -1.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    1.2657    0.3979 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5955    0.1524   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -0.4589    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    1.8263   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -1.5820   -0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    0.7596   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653   -1.5302    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -1.7314    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322    2.0715    0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    0.5655   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945   -0.6685   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    2.2814   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    2.5849    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    0.3161    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.8587    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -2.3908   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467   -1.2170   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -1.9993   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.1744    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -1.6920   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -2.2419    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -2.7510    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.5513    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664   -1.0335   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440151

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 0.28
2 -0.43
22 0.4
3 -0.57
4 0.28
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 3 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0006B7570000004A

>  <PUBCHEM_MMFF94_ENERGY>
16.603

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18262806168030108414
12423570 1 14873875391559921384
12716758 59 18262791852999023488
14128692 85 18335714857403891796
14252887 29 17755025533825522163
16945 1 18190173482282218520
20201158 50 18271803454764126198
20645477 70 17830448745920614691
20711978 78 17981034529496618925
20711983 138 17916589717846372418
20711985 344 17894898642742710413
20871998 22 18191025805683503787
20871999 31 18114186327964806086
21028194 46 7853566924862910854
21061003 4 17418375775068809898
23552423 10 17968094265284832116
2748010 2 18336532919445102117

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.68
2.01
1.07
1.64
0.23
-0.14
3.48
0.69
-0.44
0.07
-0.05
-0.21
0.86

>  <PUBCHEM_SHAPE_SELFOVERLAP>
387.26

>  <PUBCHEM_SHAPE_VOLUME>
131.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
