31211
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.9071    0.8443    0.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -1.8585    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -0.7826    0.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    1.3674   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    0.5087   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015    0.5632   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    1.0793   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -0.8392   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    0.2843    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -0.0678    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -1.6341   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -1.0725   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    0.2278    1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103    1.3797    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    1.7707   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    2.2360   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.2553   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -0.2034   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    2.1362    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598   -1.3208   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690   -2.6889   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    0.0556    2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    1.2735    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -0.4757    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -1.3190    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    0.6068   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061    2.2121   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7299    1.7533    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  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 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31211

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
45
36
22
35
28
29
34
10
46
37
41
14
26
39
44
6
11
48
42
23
17
49
12
2
33
15
4
31
13
43
19
27
5
38
7
18
47
24
25
40
8
3
9
30
20
21
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.45
11 -0.15
12 0.08
13 0.06
14 0.28
19 0.15
2 -0.53
20 0.15
21 0.15
25 0.45
3 -0.57
4 0.14
5 -0.14
6 0.06
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
6 5 7 8 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
000079EB0000002D

>  <PUBCHEM_MMFF94_ENERGY>
54.6529

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 18198917915438167351
12119455 92 16773506681770746452
12251169 10 18334577914782891464
12382932 28 18342744004758800136
12423570 1 8526990175645715839
124424 183 17346878932003154770
12500047 106 18201715163228911886
12932764 1 17603585252797546484
13380535 76 18342179925740787031
13538477 17 18334861640359408108
13581323 91 18130787914330988182
14144814 61 18335704991568652732
14897335 6 18271808973944567183
15375462 189 17385435497664512944
15775835 57 18411140238267208072
15852999 172 18201160958008234183
16945 1 18338526243821403957
17804303 29 18272373057848592718
17846911 113 18059855026209667649
18186145 218 14548750511916871300
18511873 20 18259703376207396808
19422 9 18114465651489948650
20279233 1 17060622200466074332
20361792 2 17386273368479793238
20510252 161 17987530362504576089
20645464 45 17275105050108325550
22096605 113 15051722097410856816
22169311 14 18202556276950171128
22445834 79 18260826055210540226
23402539 116 18339069420515833253
23463225 33 18334861627548170942
23559900 14 17917162632640911676
23598291 2 17967539003317687340
2748010 2 18128562421487598431
3071541 236 18411140251379034555
53812653 166 17989491796685336289
57812782 119 16774076275880279856
7364860 26 17629771062826986439
74978 22 18336263551928574885
77492 1 18113903805200658796

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
6.12
1.63
1.13
0.35
0.38
-0.15
-0.68
-1.51
-1.16
0.21
0.72
-0.07
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
557.796

>  <PUBCHEM_SHAPE_VOLUME>
156.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
