6427130
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.8785   -1.7081   -0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.1742   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    1.2437    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077   -1.0142    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    2.1140   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -2.4319   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289    1.5893   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402    0.4763    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -0.0214    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -0.0013   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901   -0.5277   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    0.4555    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630   -0.0882   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -0.7382   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    1.2130    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    1.7284    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949   -0.5483    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -1.0561    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    3.1292   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    2.1859   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -2.9398   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244   -3.0127    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157   -2.4319   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    2.1415   -0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -0.0470    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -0.4461    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    0.3836   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8935    0.1974    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946    0.4194   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    1.4756    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6427130

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.14
11 0.49
12 0.06
24 0.15
25 0.15
26 0.15
27 0.15
5 0.14
7 -0.29
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
006211FA000000B1

>  <PUBCHEM_MMFF94_ENERGY>
21.5418

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18131347527469542487
11987891 38 18337110163297656267
12616999 72 18042131010845126868
14251710 61 18411419475555524830
14251717 144 18408882953738237066
14252887 29 18408600379518859440
15477762 27 18336546109621990428
17834072 8 18261387794125680653
17834074 16 18189336943049445707
18186145 218 17530958116331986977
20281475 54 18410576214408477829
20374829 77 18261669273286530098
20645477 70 18334293201443024698
20671657 53 18408889503631792340
20871998 22 18410289169355069312
22485316 2 18342454871939887625
4416823 128 18338798897562931910
573450 72 17704073997569512347
59391676 29 18272373070464423806
633830 44 17313100878204506461
94968 8 18335141973449824402

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
9.27
2.17
0.74
4.35
0.28
0.02
5.18
0.11
-2.27
-0.3
0.01
-0.03
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
448.271

>  <PUBCHEM_SHAPE_VOLUME>
150.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
