108242
 OpenBabel05082101313D

 43 44  0  0  1  0  0  0  0  0999 V2000
   -3.1726    0.5459    1.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437    0.2668   -0.4210 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1040    0.7676   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    0.0852   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   -1.2798   -0.3628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4707    0.7849   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -1.0788    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -1.7877    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   -0.1992   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -1.7893    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324   -0.9608    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550    0.8330   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    1.2255   -1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    2.0072    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    0.8173    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -1.9485   -1.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0840    1.7107    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -1.6189    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    1.8724   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081    0.6020   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -2.8641    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299   -1.6784    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.3527   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -0.9268   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711   -2.1004    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -2.7051    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -0.2669    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828   -1.6202    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291    1.9227   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    0.6182   -2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    0.4155   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    2.0151   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200    1.6281   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807    0.3918   -2.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776    2.4764    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    2.7728    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269    1.7560    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835   -3.0394   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145   -1.6762   -2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -1.6846   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    1.1649    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940    2.6028    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932    2.0869    2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  1  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108242

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
12
11
3
13
1
8
6
5
10
7
2
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
15 0.45
17 0.06
2 0.06
3 0.14
4 -0.28
6 0.14
7 -0.28
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 3 13 14 hydrophobe
6 2 4 5 6 7 8 rings
6 3 4 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001A6D20000000B

>  <PUBCHEM_MMFF94_ENERGY>
43.7466

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.312

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17829325783670623796
10863032 1 17894628137122977675
11471102 22 17313680277571285904
11578080 2 17978469222598055956
12202030 40 15430036509229957802
12423570 1 14474666535318562747
12491281 212 18201168710144511400
12808571 1 18129122063983515219
12932764 1 18335423495122568804
13172582 1 18192711146497516554
13538477 17 18343305868164603945
13693222 7 18336552715086597268
13898156 1 18271514355882861238
14115302 16 18270662226034380679
14617773 55 18269547394058065911
14713566 1 18200858617922208695
14761567 1 17975124658570886942
14787075 74 17190650698785597524
15219456 202 17095529465296360333
15309172 13 18260551074071517434
15775835 57 18334861627548352756
15881359 60 16734388420186106411
16945 1 18342736265243576446
17357990 137 18057902250487570032
18981168 100 17313391183428100310
19837323 101 17560815298696863347
20510252 161 17252597180063643272
20511035 2 17897441683946145245
22112679 90 18343581871416367359
22344851 262 17896021209285491701
22802520 49 16701760283709066108
23236772 104 18267878361239916969
2334 1 18117558637765121198
23402539 116 17202742853100921829
23419403 2 16109790185451387619
23557571 272 17273399780773004290
23559900 14 18339093678992229220
2748010 2 16462203432035596118
3286 77 16805612438397272427
430814 3 18046944607741471037
5262128 65 17702395124570572268
63268167 104 18261105232263547178
6992083 37 18125145040311144754
74978 22 18343862229759590412
77492 1 18411419509619636655
81228 2 17203608224713267039

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
4.85
2.12
1.69
0.75
0.34
0.21
-0.52
-0.01
0.19
-0.14
-0.49
-0.29
-1.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
711.753

>  <PUBCHEM_SHAPE_VOLUME>
196.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
