38240
  -OEChem-05082402203D

 35 35  0     0  0  0  0  0  0999 V2000
    2.3825   -0.0062    0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -2.3975   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230    2.3919    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4263   -0.0085    0.2008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963    0.0056   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    0.0105   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078    1.2115   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -1.2045   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -0.0027    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -1.2087   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    1.2074   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962    0.0131    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   -0.0079   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905    0.0032   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -2.9628    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    2.9555    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163    0.8846   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -0.8633   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    2.1578   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -2.1475   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    0.9019    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481   -0.8581    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -0.9037   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728    0.8783   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484   -0.8311   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6690    0.7953   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3912    0.0019   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.8878    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895   -0.8715    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -3.1735    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104   -2.2897    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -3.9029    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    2.2783    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    3.1724    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    3.8920    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38240

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
3
4
5
6
2
10
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 0.08
11 0.08
12 0.27
13 0.28
15 0.28
16 0.28
19 0.15
2 -0.36
20 0.15
25 0.36
26 0.36
3 -0.36
4 -0.99
5 -0.14
6 0.14
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000956000000001

> <PUBCHEM_MMFF94_ENERGY>
60.5499

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18260267465049591305
108231 29 18412829109760576920
11471102 20 18410853265853593429
11680986 33 18051692436705724352
13140716 1 18266169724565475867
13380536 305 18338234976366847908
13862211 1 18410851053602908334
14790565 3 18410303513897738668
14911166 2 18411981377251836284
15048467 5 15841550782282165776
15375462 189 18410849932879999599
15490181 8 17546150265666149524
16945 1 18338780274136278733
18186145 218 18340194302051014509
187816 3 18410864256917451588
193761 8 17762617291999934884
19784866 9 18259985937831847834
20344682 1 17385726897857061495
20511035 2 17908149020430194452
20588541 1 18334017185369844775
20645476 183 17677061256059872742
20645477 70 18191293898101744351
21041028 32 18124030126845989395
21501502 16 18048030775169550509
2334 1 17905599252859743701
23402539 116 18202277001128591486
23419403 2 16084506640698682948
23558518 356 17906163310709486294
23559900 14 18340487863930709964
2748010 2 18047744090244483687
3250762 1 17762623193474838658
537710 114 18408046199735539180
53812653 166 18410008866297691059
568465 68 18044404757414102851
58807428 26 18122598785955228288
81228 2 18128560201316676976
9999458 23 18335421313474264021

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
6.97
2.71
0.99
4.81
0.02
0.21
-0.01
-0.69
-1.71
1.45
-0.21
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.239

> <PUBCHEM_SHAPE_VOLUME>
182.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$