90776
 OpenBabel05082101313D

 30 29  0  0  1  0  0  0  0  0999 V2000
   -3.7811    1.0997   -0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    0.0075    0.6361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0328   -0.2067   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    0.6303    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383    1.5036    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -0.7481    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    0.4567   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618   -0.0182   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663   -0.0412   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -2.0819   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -0.1688   -1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263   -0.4329    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555   -0.3649    1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -1.2677   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222    0.0373   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    1.6981    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    0.4060    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    1.6888    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949    1.9922    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    2.0231   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    0.7569   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896   -0.6453   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -2.6867    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -2.6104   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    0.1771   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399   -1.2189   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    0.4183   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491   -0.8512    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    0.4160    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -1.2227    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 22  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
 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>
90776

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.3
11 0.14
12 0.14
2 0.14
21 0.15
22 0.06
23 0.15
24 0.15
4 0.14
6 -0.12
7 -0.29
8 -0.28
9 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 5 hydrophobe
3 8 11 12 hydrophobe
5 2 3 4 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0001629800000077

>  <PUBCHEM_MMFF94_ENERGY>
21.6547

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.436

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 18260553337534859670
12932764 1 18186519938107718224
17834072 14 18059847393968438752
17870717 6 18272104772315515438
18186145 218 18336264625839151896
187816 3 18272928307089195533
190213 19 18202003244049842662
1986462 14 18335139821296636863
200 152 15913325775771950429
20211469 26 17203894054296166416
20279233 1 17632860836592851438
20281407 28 18060142063232174194
20432913 95 15626232290696538854
20528008 55 16487249993410049150
20645476 183 17967818283598147571
20645477 56 18408324359182347333
20645477 70 16702024145573405612
21061003 4 16487263191654646195
21119208 17 18260831500896586860
22169311 21 18059853978306212614
22485316 2 18333728035687229874
23402539 116 18272644637378967621
23402655 69 17822011999799859316
23557571 272 17702959040897078528
23559900 14 18273495685137990432
4175511 318 18335697235137245839
449060 50 12540698128310977510
573450 72 18260535719378629738
57812782 119 17847061090640985144
58051976 100 18187083992015564063
93112 12 18334295408924313677

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
9
1.37
1.01
5.52
0.3
-0.08
0.93
1.74
-1.53
-0.11
0.74
-0.04
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
453.854

>  <PUBCHEM_SHAPE_VOLUME>
150.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
