13109
 OpenBabel05082101303D

 51 54  0  0  1  0  0  0  0  0999 V2000
    4.6433   -0.7052   -0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1753   -0.1240    0.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -0.3568   -0.2743 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3715    0.9190    0.0245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0561    0.8519   -0.5263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7917   -0.3604    0.1165 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5818    0.0623    0.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4872   -1.5446    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    2.0484   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -1.6738   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -0.4903   -0.4332 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7146    1.5361   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    2.1422   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -0.6718   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    2.0549   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    0.8352   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981   -1.6234    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034   -1.9423   -1.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751   -0.0093    1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947   -1.5890    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    0.9552    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556   -0.2461    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -0.0680    2.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    1.0346    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    0.7192   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -0.1602    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623   -1.3780    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -2.5056    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    2.9792    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    2.2558   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -2.0299   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -2.4585    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907   -0.7489   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    1.6157   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    2.1655    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    3.0012   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    2.3303    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    0.1430   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -0.7934   -2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880    2.0100   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    2.9770   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -1.5487    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -2.5983   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -1.7162   -2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439   -2.6128   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -2.5379   -2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -1.5797    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847   -2.3628    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245   -1.7732   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501    1.9155    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -0.1201    4.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 47  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  6  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  1  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  6  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  3  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13109

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.14
15 0.14
16 -0.28
19 -0.2
2 -0.57
20 0.06
21 -0.14
22 0.49
23 -0.18
47 0.4
50 0.15
51 0.18
7 0.48

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 23 hydrophobe
5 3 4 7 9 12 rings
6 11 16 17 20 21 22 rings
6 3 4 5 6 8 10 rings
6 5 6 11 13 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
0000333500000001

>  <PUBCHEM_MMFF94_ENERGY>
73.6491

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.765

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412824681691323775
11578080 2 16915087663512566074
12236239 1 17168145607336355084
12403259 415 18131061624307664144
12553582 1 18334293163215489631
12633257 1 18336539499450907881
12788726 201 18334018272076159945
12839892 36 18262500529562317235
13134695 92 17059772188279407918
13140716 1 18263921223081023603
13224815 77 18260830401596027109
13533116 47 17346326951391277007
13583140 156 17241583139748364708
13675066 3 18060134328011911237
14022347 108 18187379721803964262
14081887 123 18341321215601781113
14178342 30 18192703441242051520
14252887 29 18202569457772220733
14790565 3 17398683783603697133
15196674 1 18336548304329192749
15536298 74 18343589529490723399
15788980 27 16008742520491617399
16945 1 18263079920571166196
17349148 13 17603301544511610291
1813 80 17530972397319877317
18681886 176 18269559502251608900
19141452 34 18202006555812876959
20261772 1 18411697712058205503
21033648 29 17774705490086507560
21069387 34 15719668754027543408
21267235 1 18335148578502818703
21421861 104 18041274379037717242
22122407 14 15626234532828256219
22182313 1 18270112396915879133
23366157 5 17606683797230418197
23503953 91 18343018921837473081
23557571 272 18341334409509134109
23559900 14 18269558247566945870
239999 70 18411144636340021534
25222932 49 17606688195013042547
2748010 2 18197773311111683388
3004659 81 18113900468143094541
312423 11 16298669378296429381
3286 77 17385714786059991764
350125 39 18408325510043951508
3680242 22 18259984838657804833
4340502 62 16271928246270970991
465052 167 17967816050183050770
495365 180 17203606004120430786
5104073 3 18268707221092569873
5374978 207 18260828215383878945
6823239 73 18341341002589869342
9709674 26 18410863182769835423

>  <PUBCHEM_SHAPE_MULTIPOLES>
461.59
10.38
2.13
1.58
9.43
0.36
-0.71
-1.28
-3.04
0.1
0.62
-2.54
-0.43
0.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
990.555

>  <PUBCHEM_SHAPE_VOLUME>
251.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
