10204
 OpenBabel05082101303D

 49 52  0  0  1  0  0  0  0  0999 V2000
    4.1540   -0.6596    1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002    0.1948    1.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    0.6435    0.2330 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8183   -0.6423   -0.1883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6768    0.7469   -0.3798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1707   -0.4780    0.0865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6510   -0.4421   -0.4578 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0137   -1.8383    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -1.8217   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -0.3972    0.4640 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0881    1.7503   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    2.0529    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    1.1074    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626    0.9386   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    2.1370   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -0.7861   -1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -1.5408    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -0.7082   -1.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752   -1.3788    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    1.1294    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -0.0075    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    0.6346    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    0.7432   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -0.3919    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -1.8284    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954   -2.7810    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617   -2.0550   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286   -2.6412    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897   -1.0169    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199    2.6298    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    2.0790   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621    2.9146   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    2.1292    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193    1.2620   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247    1.5748    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    2.2051   -1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    3.0706   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -1.7054   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -0.8386   -2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    0.0420   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -1.5189    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -2.5388   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   -1.7411   -2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   -0.5453   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -0.0523   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774   -2.1236    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047   -1.5264   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830    2.1223    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.0438    2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 49  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  1  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  6  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  1  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  6  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  6  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 36  1  0  0  0  0
 15 37  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 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10204

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.28
14 -0.28
15 0.14
19 0.06
2 -0.57
20 -0.14
21 0.49
48 0.15
49 0.4
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
5 3 4 10 11 13 rings
6 3 4 5 6 8 9 rings
6 5 6 7 12 14 15 rings
6 7 14 17 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
000027DC00000001

>  <PUBCHEM_MMFF94_ENERGY>
67.6436

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.617

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18335139803831937549
10967382 1 18410012143325985524
11132069 177 18413109446423124559
12011746 2 18410296887521842941
12236239 1 17917712409628864247
12251169 10 18412549816743173673
12403814 3 18413100663373350893
12553582 1 18409165502208631213
12633257 1 18334297578268095683
13140716 1 18337952423263409009
13214271 11 18412260653590419559
13221675 6 18412825763579990391
13224815 77 18409726270371316124
13296908 3 18201441359053262198
13583140 156 16879043374240388972
13675066 3 17988924474391988514
14178342 30 18122619458091895912
14223421 5 18263925440691383431
14341114 176 18333733498843452058
14341114 328 18409169925988009810
14787075 74 18337392754770685161
14790565 3 17976269245933864316
15196674 1 18410293626876819465
15375462 189 18412819183653319056
15536298 74 18272376364387698814
15788980 27 16370719335866771567
16945 1 18265613191103414108
17349148 13 17676485047046373930
1813 80 17312831472011850213
18186145 218 18334009497710486654
19050596 39 18408321094442673955
19141452 34 18131354128755129287
19784866 170 18411706482344487687
200 152 18270387395788899479
20028762 73 18127415777100660943
20261772 1 18343300374827657174
20510252 161 18272373014493101881
21033648 29 16988554667974102899
21267235 1 18409459071787029339
21421861 104 18114740408990343450
21637258 2 15719680965436912401
22182313 1 18198904699628118804
22854114 59 18410859858454247899
23184049 59 18202570566221929749
23402539 116 18340759433536585822
23557571 272 18271534104406102636
23559900 14 18268711598039069646
2748010 2 18412256220946968764
2838139 119 15122395278183167857
296302 2 14692566636924316634
3286 77 17603583011009214532
34934 24 18410851045439819301
350125 39 18410577245754386760
5104073 3 18410294756801365867
5374978 207 18333732411757777264
633830 44 18342458175038868030
7097593 13 17464524309137134411
9709674 26 18410860957765883262

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
9.1
2.06
1.19
2.33
0.36
0.3
-0.04
-2.99
-0.08
0.08
-0.33
-0.31
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
902.791

>  <PUBCHEM_SHAPE_VOLUME>
230.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
