56700198
  -OEChem-05052412053D

 36 38  0     0  0  0  0  0  0999 V2000
   -0.6032    2.5107    0.3544 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -3.5206    0.0549 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003   -2.9413    0.9720 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -2.7609   -1.1736 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509    3.2783    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877   -1.2915   -0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    1.3710    0.5504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -0.7980   -0.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7855    0.5751   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9881    0.3899    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.0366    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    0.2296    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -1.1905    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    0.1715    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    1.1826    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -1.0457    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    1.4993    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    0.6726   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    1.8176   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -2.5775    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976    1.9312   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -0.4631   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427    0.9965   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232   -0.3007   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823   -0.4750    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    1.2540    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -1.9039    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080    1.5413    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -0.2238    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8606    0.7651   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    2.7163   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    1.7129   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    1.9788   -2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -1.7709   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2897    1.2593   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089    3.4104   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 36  1  0  0  0  0
  6 22  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56700198

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 0.14
12 0.17
13 -0.14
14 0.06
15 0.3
16 -0.15
17 -0.01
2 -0.34
20 1.16
21 0.12
22 0.62
23 -0.14
27 0.15
3 -0.34
34 0.37
35 0.15
36 0.45
4 -0.34
5 -0.53
6 -0.57
7 -0.57
8 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
3 9 18 19 hydrophobe
5 1 11 14 15 17 rings
6 7 11 12 13 15 16 rings
6 8 14 17 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
44

> <PUBCHEM_CONFORMER_ID>
03612D2600000001

> <PUBCHEM_MMFF94_ENERGY>
44.1576

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.741

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762337315661849211
10498660 4 18411137991883702828
10616163 171 18340201904322365809
10759866 29 18113614586682899698
10906281 52 18335151873433831361
10967382 1 18268422435176082281
11488393 25 17487636142400797358
11578080 2 17388245737652603685
12011746 2 18410851105300479087
12173636 292 18337951319989674428
12236239 1 18040431101602460968
12390115 104 18272381827713245801
12403814 3 17530955904270939964
13140716 1 17905593755143369097
14790565 3 18410580595360165336
15042514 8 18194122051849942635
15196674 1 18339358565544102226
16752209 62 18412258463051623064
16945 1 18268978950788374867
17492 54 18334845156623118199
17980427 23 17676779711852112621
18681886 176 18409163334036675920
19591789 44 18412541037244464784
20028762 73 17842835792337581127
20602899 9 16558756753740288286
21267235 1 18340771541676880595
21421861 104 17828481362792658793
22182313 1 18196960879472768318
2334 1 18412256225452763545
23366157 5 17971756558202622490
23402539 116 18342172276414790300
23558518 356 17762058740019600745
23559900 14 17910944751918882626
2748010 2 18412539886562501065
298252 57 18409167714559978586
34934 24 18268985402536401333
350125 39 18410856585932450041
3759504 43 18040718112433456642
394222 165 18041558044906451186
43471831 8 18338228271880759506
474 4 18114748135504645920
474229 33 18409448115473156835
4990 188 17989491805729302396
5104073 3 18339074878759624225
5486654 2 18410572920500916647
559249 180 18410009906645205778
59755656 215 18412539925523447967
6138700 20 18268151947148227686
7364860 26 17982443793949446123
9709674 26 18053659175630128679
9981440 41 18334298647514525146

> <PUBCHEM_SHAPE_MULTIPOLES>
433.66
9.74
3.36
0.86
7.52
1.75
0.1
-4.45
2.24
-1.81
0.04
0.51
-0.01
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
939.941

> <PUBCHEM_SHAPE_VOLUME>
241.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$