82664
 OpenBabel05082101303D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.1511    0.6907    1.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412   -0.5019    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102   -0.5743    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745   -0.1500   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -0.4014    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    0.7499   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    0.7097    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.4052    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654    1.8634   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.8421    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -1.2061   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -1.5149    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346    0.7537   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467   -1.4939    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508   -0.3619   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847   -1.4529    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167    0.2753    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   -1.4407    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250   -0.7600    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987   -0.0892   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008    0.8352   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -1.2761    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    2.7591   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    2.7130   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -2.2082   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689   -1.2048   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   -1.0123   -2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -2.4112    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498    1.6277   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0826   -2.3619    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -0.3461   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
82664

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 0.28
30 0.15
31 0.15
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
6 5 6 12 13 14 15 rings
6 5 6 7 8 9 10 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>
000142E800000017

>  <PUBCHEM_MMFF94_ENERGY>
45.2288

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18261402156148002892
10751810 167 17894911836666037379
11543360 7 15068619422419196411
11578080 2 13900188082073516003
12032990 46 18335978761653602819
12202030 40 17917154875555330814
12251169 10 12175618482157817122
13296908 3 18339918307104251488
14115302 16 17530681009131346666
14252887 29 17918273164727423034
14289901 80 16630235991502186761
14386348 63 18202565068537437182
14911166 2 18188195555706415125
15375358 24 18272641359870326298
15536298 74 18264764527056768473
16945 1 18260819380884187857
17804303 29 18409164441921479649
19107657 162 18202844370023208606
19862831 5 17458063763695797586
20279233 1 18202842149899708466
20645476 183 17022621983262016035
20645477 70 17988914608794003028
20671657 53 18408602578014762856
20871999 31 18260269650444217853
22079108 93 12540700284817350013
23382010 3 16298671693146755920
23402539 116 18187077343854296862
23557571 272 18340204099203888224
23559900 14 18336254670764128600
2748010 2 18044364157462936057
3082319 5 17240204330824211106
474 4 14201410420921185646
5262128 65 18192458362255901532
7097593 13 12751241355251269484
7364860 26 18124314067092171704
77492 1 17023181596025458248
81228 2 18198910214482768976
84936 31 17559103492268557848

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
7.22
1.69
1.26
1.89
0.38
-0.35
-2.59
-1.73
-0.79
-0.08
1.2
-0.27
0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
641.043

>  <PUBCHEM_SHAPE_VOLUME>
171

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
