8655
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.0238   -1.8326   -0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617    2.5793   -0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    0.9110   -0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -0.5653    0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -0.9986   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    1.2274   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    0.3841   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -0.6948   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -1.5381   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    0.6879   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -1.2574    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -2.1781    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428    3.2753    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -2.6172   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261    1.3582   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -2.3573    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    0.1810   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -2.8121    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -2.7386    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -1.2824    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    3.1462    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    2.9239    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596    4.3396    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8655

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.42
12 0.28
13 0.28
14 0.15
15 0.15
16 0.06
17 0.45
2 -0.36
3 -0.53
4 -0.57
5 0.08
6 0.08
7 0.08
8 0.09
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
000021CF00000001

>  <PUBCHEM_MMFF94_ENERGY>
52.8796

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 16897086033471278420
100427 49 18268419307996720652
108231 29 18262522631648710066
11680986 33 18267010842534638249
13140716 1 18410572890145800592
14817 1 15366349638763463388
15490181 7 16970832490080584685
15490181 8 17763175843743704510
161256 15 17975980078838485599
16945 1 18266745675337526694
17841504 4 18192719070786232211
19021347 4 17834398912724334810
193761 8 18265892656209639893
20510252 161 18055064368190319344
20588541 1 18268709420147544743
20871998 184 18272087171518684070
21040471 1 17834674890364537094
21524375 3 17334482814320438868
2334 1 18338515373380360494
23402539 116 18125139568316574965
23557571 272 18340782493885963214
23559900 14 18339914910829897850
241688 4 18410289228883043178
2748010 2 18339912822599787028
305870 269 17404021916845202545
3071541 236 18045485427073072306
3071541 250 18193009320459938142
3312278 4 18334012766096527378
54173680 148 18336829688821751570
7364860 26 17908706472540503394
81228 2 18266460914652753784

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.06
3.79
3.2
0.78
1.95
2.75
0.12
-2.9
0.49
-1.15
0.81
-0.25
0.09
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
507.382

>  <PUBCHEM_SHAPE_VOLUME>
140.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
