61134
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.0735    1.3005   -0.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965    0.3374    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -0.7732   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    0.8160    0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    1.7809   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.6613   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104   -1.2183   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    0.9449    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -0.6498   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -0.0959    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -1.6904   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   -1.4134    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -0.0088    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605    1.1817    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128   -0.4359   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143   -1.6338    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -0.0047    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    1.6390    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208    2.1284   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933    2.6314    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790   -0.3887   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892   -1.5978    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731   -2.0182   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362    1.9678    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -0.8969   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    0.1197    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -2.7157   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592   -2.2236    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  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  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61134

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 -0.15
11 -0.15
12 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
4 0.28
5 0.42
6 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
6 6 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000EECE00000012

>  <PUBCHEM_MMFF94_ENERGY>
28.4396

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 18411982494075468090
12162725 195 9511456732485664722
12251169 10 18201437029509891304
124424 183 17274819125556234497
12897270 3 11242243052474678889
15076042 46 18343306993704829617
17804303 29 18343869913271382056
17834069 15 18343866606225704899
17834074 16 18342177722417438614
19422 9 18334303079983850020
20281407 28 18409166593488948936
20361792 2 17531518871208941068
20645464 45 17703795803615512943
20645477 70 17899125294368437231
20711983 138 18131347479924001096
20871998 22 18335418019081477164
20871999 31 18040432161942223844
22169311 14 17775284971379340512
22485316 2 18334854992129627626
23402539 116 17846772989189489925
23463225 33 18410015463330424206
23552423 10 17686344574319250709
305870 269 11599737155265731548
328317 168 9943520795534266354
369184 2 17203325671578361321
449060 23 18333726940185745858
7364860 26 18194686101378256180
83771 10 18408042905516611442

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
6.69
1.79
0.86
5.67
0.05
-0.05
3.1
-0.89
-0.34
0.24
0.09
-0.11
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
479.88

>  <PUBCHEM_SHAPE_VOLUME>
143.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
