8791
 OpenBabel05082101303D

 51 51  0  0  0  0  0  0  0  0999 V2000
   -2.7389    1.0285    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402    2.5706   -1.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.3567    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    2.4040   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517    0.0045    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    2.7469    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606   -1.1137    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    3.7698   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485   -1.4113   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    4.0856    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035   -2.5877    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    2.8427    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9700   -2.9087   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    2.1684   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627    0.2598   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468   -1.1890   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696   -1.9974   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089   -1.7279    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -3.3443   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937   -3.0747    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -3.8828    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    1.7332    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    1.2301   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    3.3106   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.0334   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    0.1188    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -0.3361   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551    3.1303    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    1.8308    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -0.8388    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -2.0227    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    4.7008   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    3.4237   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5949   -0.5296   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797   -1.6229   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    4.8275    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    4.5436    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -3.4800    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1925   -2.3691    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    3.1566    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800    2.1168    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6447   -2.0514   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6149   -3.1707   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5427   -3.7552   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    0.3797   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936    0.6128   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -1.5884   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529   -1.1081    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -3.9733   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203   -3.4942    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -4.9314    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  2  0  0  0  0
 18 48  1  0  0  0  0
 19 21  2  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8791

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
12 0.06
14 0.66
15 0.42
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
47 0.15
48 0.15
49 0.15
50 0.15
51 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
6 16 17 18 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
000022570000007B

>  <PUBCHEM_MMFF94_ENERGY>
23.6903

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319688 45 18192427464683484900
11014199 57 18410013239075564842
11315621 246 18120664531271580654
11409948 41 17550933120880929007
12107183 9 18270418199589700433
12969540 37 18194678404828841612
12990986 174 18411139096032565654
14114211 80 16677274473497108285
14251757 5 18265330612784585198
14429380 30 18408605864318898122
14863182 85 17327175953927296061
14866123 147 18341618062715083889
15110567 62 17545041958214214241
152267 14 18342449383246575070
15728490 83 18263933154664417122
16719943 64 17978504235307888296
17492 89 18337672026566504762
17909252 39 18340773753754012432
19930381 70 17904759230345423923
20775530 9 18337383932992112140
23379529 103 18411702067471405318
23466295 7 18411140195106804848
325973 47 18337393863136758258
345986 75 17701272553611258305
3737641 26 18194971961389715604
4435113 14 17342674262474847926
56633871 153 18341057388793649067
6433294 58 17977663443867289393
88748 71 18336267954496750561

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
12.76
6.81
0.94
18.91
1.94
-0.02
-18.55
-0.18
-1.43
0.53
-0.25
0.19
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
818.758

>  <PUBCHEM_SHAPE_VOLUME>
253

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
