81964
 OpenBabel05082101303D

 33 33  0  0  0  0  0  0  0  0999 V2000
    1.0141    0.3197   -0.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753    0.2860    1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -0.1680    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    0.4758   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121   -0.0674   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    0.1790   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    0.2007    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    0.0127   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    0.3505    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766   -0.7408    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -1.2622   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    1.1380   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445   -1.4158    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    0.9844    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978   -0.2925    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    0.3187    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -1.2210    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -0.0175   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    1.5407   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.9858   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6689   -0.5380   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    1.0988   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -0.6261   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -0.7254    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    1.0499    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1674   -0.2744    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749   -1.8044    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867   -0.6559   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776   -2.1428   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691    2.1361   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599   -2.4100    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3505    1.8590    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997   -0.4121    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81964

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 0.06
6 0.14
7 0.28
8 -0.14
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
6 8 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0001402C00000006

>  <PUBCHEM_MMFF94_ENERGY>
20.9263

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17312818277898794341
10968037 39 11241971486583372147
11089746 13 12031782566020173130
11128504 68 17023190448401383638
11287383 113 18410575115492909916
11315181 36 18335703862282566477
11401426 45 11959731572761312797
117890 112 11240002256868346286
12091667 2 16732702735648317276
12236239 1 17967536774372182748
12507557 5 15052012394487718211
12714333 28 8142087559041269574
12815109 37 14261351353929143490
13288520 33 18113618997608810335
14123238 8 14562529583104189044
14123256 10 14923944552928453526
1420 363 15574436513977953232
14251731 8 18059856155780531748
14251764 18 15913322528676499844
15348495 7 17560792295100225506
15716309 27 18113338609100641302
17093844 174 18201432571455183521
17834072 33 18114184155101763684
17844677 252 18341618135202130408
19433438 28 18201716275419908417
200 152 15719388443240021453
20281389 69 13254800127078003114
20767249 213 9655575214738133070
21150785 3 18040445387154103518
21267235 1 17967539003966448955
220451 1 18113901542095882594
2297311 6 18411425007431230109
23035841 295 17967814942366357258
23218964 4 17561363963583789876
23402539 116 18113897152354398228
23466295 7 14925659898763747225
23536379 177 18410013226274981056
23559900 14 18263921206117815393
23590187 156 9367341531118725085
26918003 58 17060340738084316475
351380 180 10231755587186703726
351380 3 17749105599733081154
4214541 1 18411138034938539509
42788 4 18409167714575724412
474229 33 14273459180137591128

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
16.22
1.09
0.92
18.71
0.18
-0.1
3.18
-1.23
-1.29
0
0.13
-0.05
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
589.837

>  <PUBCHEM_SHAPE_VOLUME>
176.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
