56642990
  -OEChem-04182407133D

 34 36  0     0  0  0  0  0  0999 V2000
    6.7006    0.0833   -0.4846 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232    1.3258    0.1619 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364   -0.2365    1.4970 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -2.1996   -0.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    2.8072   -0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592   -0.8715   -0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334    2.5164   -0.1219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    0.1188   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -0.7879    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090    0.5186    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    1.3887   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -1.0496   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -0.1376   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    1.6589   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -1.8629    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879    0.7543    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -0.2690   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -0.2523    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977   -1.6250    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9785   -0.3178    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -0.5153   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -0.4988    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -0.6302   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    0.0820    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -2.8915    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4887    1.7644    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -0.1829   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -0.1547    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -2.4592    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0472   -0.1327    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -0.6167   -2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -0.5932    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    3.4284   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    2.4480   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  2  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 18 22  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642990

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.34
10 0.09
11 0.11
12 0.47
13 0.03
14 0.47
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 1.3
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.4
34 0.4
4 -0.57
5 -0.57
6 -0.36
7 -0.9
8 -0.01
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
6 13 17 18 21 22 23 rings
6 8 9 10 11 12 14 rings
6 9 10 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03604DAE00000001

> <PUBCHEM_MMFF94_ENERGY>
80.8574

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.617

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18130495423559489066
10319926 262 18268979896493842962
10411042 1 18194403532028981739
10595046 47 18334296466076936682
10968037 39 18333733533097779631
11315181 36 17967536791335520494
11524674 6 16558750126378852215
11578080 2 13181368092382284737
12107183 9 17613428944314850706
12166972 35 17313105280424822140
12236239 1 17676205758028577731
12403259 415 17703781513995614336
12516196 113 18273214218276389225
12596602 18 17821726156508962984
12838862 33 18337940218079689997
13140716 1 18339088202650119377
13288520 33 18410012157007543807
13402501 40 18202282515286363467
13403585 85 18412542123855463801
13533116 47 17676760995054361386
14386348 63 17846502521470004623
15927050 60 17478611669278097620
17349148 13 16877665651837544432
17844677 252 18341620295781319544
17980427 23 18187654595547972997
1813 80 16733271140748625886
19489759 90 18186520994817216481
200 152 16226045582972567567
20511986 3 17749093491956386723
20645477 70 16845301471508675542
21033648 29 17346021295268421633
21033650 10 18046090193155271636
21065198 48 18114740439313382002
21236236 1 18341332211034628121
21267235 1 18337115665725814475
21792934 111 18410294740386744433
21792961 116 17703797982050239838
2297311 6 18342746208077061972
23402539 116 18411978079028423111
23557571 272 18271814501525421932
23559900 14 18412820313620276945
3009799 131 18335128800959012941
335352 9 18409727375343703093
34797466 226 18059867194485091732
350125 39 18411702109888841577
3545911 37 18272653433440061774
4325135 7 18409169930826439004
4340502 62 18272650139195527198
474 4 17169284825979436012
5104073 3 18200314290915523266
67856867 119 18115313409156889108
7495541 125 18202561804536287752

> <PUBCHEM_SHAPE_MULTIPOLES>
449.5
14.13
1.97
0.95
11.21
0.9
-0.07
-1.77
1.77
-2.5
-0.02
1.03
-0.13
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1003.075

> <PUBCHEM_SHAPE_VOLUME>
240

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$