10748
 OpenBabel05082101303D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.5322    1.1865    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218    1.2421   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -0.9686    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473    0.4226    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    1.1094    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   -1.6904   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    0.3817    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -1.0147   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -1.6198    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    0.5851   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4260    0.2242   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    2.1953    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -2.7776   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -1.6393   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -2.7032    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908   -1.3681   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    0.9042   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -0.3814   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991   -0.3818    0.9089 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  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10748

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 -0.18
11 -0.14
12 0.71
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.36
3 -0.57
4 0.03
5 0.08
6 -0.15
7 -0.15
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 1 4 5 10 11 12 rings
6 4 5 6 7 8 9 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>
1

>  <PUBCHEM_CONFORMER_ID>
000029FC00000002

>  <PUBCHEM_MMFF94_ENERGY>
48.9692

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.325

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340484555745829088
11132069 177 18411132550291572368
11471102 20 18339074891712986581
11543360 7 15625929989001611136
12032990 46 18339931501692352878
12491281 212 18341623581104091329
13380535 21 18411146813619629351
13380535 76 18410855451538610486
14325111 11 18410575101932748800
14897335 6 18411415090203862079
15219456 202 18271815596436283310
15536298 74 18343021047888748806
15775835 57 18409168796469607057
16945 1 18338799043064507111
193761 8 17762055441547611168
20871998 184 18128824216824100727
21501502 16 18410285896025747203
23235685 24 18410848858800487532
23402539 116 18272925038386896988
23402655 69 18270387297152474709
23463225 33 18334290959881468386
23552423 10 18333452062194633119
23559900 14 18272933839323609824
2748010 2 18410863135287837743
3312278 4 18413110571514619779
5104073 3 18409729560295257650
528886 8 18411131441873427498
53812653 166 18342453751106423936
54173680 148 18048036569054689242
63268167 104 18341335504715180323
6333449 129 18412824715750466271
7364860 26 18269274552303522678

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.18
1.66
0.59
2.43
0.34
0
-1.76
0
-0.54
0
0.02
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
541.247

>  <PUBCHEM_SHAPE_VOLUME>
137.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
