13663
 OpenBabel05082101303D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.7146   -1.0007    1.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -0.1924    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    0.7389   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763    0.2778    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -1.5665    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    2.1130   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    1.6467    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    0.2687   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    2.5625   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -0.6205    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570   -2.0160    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044   -1.1002   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -1.1111   -1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -2.3153    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    2.8468   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    2.0122    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    0.9664   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    3.6280   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -3.0815    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -1.4508   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -0.7112   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -0.7726   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -2.2026   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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>
13663

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.42
11 -0.15
12 -0.15
13 0.06
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 6 7 9 rings
6 2 3 5 8 11 12 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>
2

>  <PUBCHEM_CONFORMER_ID>
0000355F00000002

>  <PUBCHEM_MMFF94_ENERGY>
43.6639

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194402414403067630
11206711 2 18335986380704085516
11578080 2 17273102861668930193
13140716 1 18266459793887881504
16945 1 18338517568082287844
193761 8 18266459815304994048
20201158 50 18333725844932408883
20645476 183 16815773927335029910
20645477 70 18121205744100669583
20871998 184 18055355734370938191
21501502 16 18265895753007400856
2334 1 18410294679418094064
23388829 49 18342169007448578284
23419403 2 16891662417579264284
23552423 10 18189060806706086012
23559900 14 17262158026880071414
241688 4 18337953381189082000
2748010 2 18339356366774177684
63268167 104 18125436660052888245
6338986 31 18268405997946214199
81228 2 18192427459412409361

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
4.02
2.54
0.8
0.29
1.14
0.02
-2.09
0.2
-0.14
0.06
0.51
-0.22
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
571.778

>  <PUBCHEM_SHAPE_VOLUME>
143.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
