11174599
  -OEChem-04192417553D

 39 42  0     1  0  0  0  0  0999 V2000
   -1.1413   -0.1307    1.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883    1.6687    0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816    2.3310   -1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   -1.4606   -1.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.2098    1.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    2.0727    2.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -2.9536    0.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -2.0770    0.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    0.6363   -0.8409 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -1.3109    0.3476 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955    0.0182   -0.8657 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046    0.5490   -0.4468 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4938   -0.9340   -0.1278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9651   -1.0158    0.3873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6004    0.8505   -1.1141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1367    0.9744   -1.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9513   -0.5990   -0.7284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5182    1.4744    0.7560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9541    1.2574    1.1549 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5383   -1.5629    0.8153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4063   -0.7234   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -0.2745   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -1.5211   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -2.0366    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758    1.2235   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    0.3578   -2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    2.5266    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -1.1563    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    1.4547   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065   -0.4473   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -0.1082    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    2.5336   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -2.3798   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    1.3717    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    1.9035    2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -3.3613    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -2.5899   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705    0.8250   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -0.5663   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 18  1  0  0  0  0
  5 34  1  0  0  0  0
  6 19  1  0  0  0  0
  6 35  1  0  0  0  0
  7 20  1  0  0  0  0
  7 36  1  0  0  0  0
  8 21  1  0  0  0  0
  8 37  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 29  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 22  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11174599

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 -0.7
11 -0.85
12 0.37
14 0.28
15 0.28
16 0.28
17 0.28
18 0.28
19 0.84
2 -0.56
20 0.53
21 0.28
22 0.55
29 0.4
3 -0.68
32 0.4
33 0.4
34 0.4
35 0.4
36 0.4
37 0.4
38 0.4
39 0.4
4 -0.68
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.82

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 1 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 donor
4 9 10 11 22 cation
6 1 12 13 14 18 19 rings
6 1 2 14 15 17 19 rings
6 12 13 14 15 16 17 rings
6 2 12 15 16 18 19 rings
6 9 10 12 13 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00AA82C700000001

> <PUBCHEM_MMFF94_ENERGY>
82.8786

> <PUBCHEM_FEATURE_SELFOVERLAP>
125.28

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18189046512923140781
10948715 1 17608089771664255061
11578080 2 18196344031526512449
12423570 1 14472397070156936361
13024252 1 15864365600823572453
13299463 15 18260536797468103366
13538477 17 18129103307988051240
13583140 156 16342280365237204906
14142880 1 18337675217811816220
144361 1 18187075114170203704
14787075 74 17984412220774892216
14817 1 11789756476933433609
15881359 60 17540245445900915642
15906896 17 17486492594736591585
16752209 62 17916293966398162221
16945 1 18264749095412872949
17492 54 17314517130516669758
19010151 120 18186806902274003924
200 152 18409449202105216014
21296965 67 18202282549867589351
21501502 16 17969777488875172782
22112679 90 17559137516882867209
22344851 262 18041859310760560829
229495 10 17827373080673196568
23236772 104 18341622481597751042
23419403 2 17120509334492650137
23493267 7 17344641331172177408
23559900 14 18052261984357147028
2748010 2 18193527134491249957
528886 8 17967809457413480446

> <PUBCHEM_SHAPE_MULTIPOLES>
390.85
4.59
2.33
1.75
1.84
0.46
-0.25
1.99
0.97
-0.39
-0.38
-0.3
-0.89
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
868.617

> <PUBCHEM_SHAPE_VOLUME>
196.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$