56619098
  -OEChem-04262417473D

 24 25  0     1  0  0  0  0  0999 V2000
    0.4188   -2.1534    0.1713 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -1.8942   -1.2044 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706   -0.6516    1.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    1.3880   -1.8759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426    1.9837    0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    0.5767    1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    0.4105   -0.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -0.3440   -0.1851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5208   -0.6712    0.6673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8583    0.6860   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    0.2894   -0.3888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9999    0.2300    0.4582 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7575   -1.2101   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    0.4250   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    0.9352    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -1.1678   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003   -0.4909    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.7792   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741    1.1868    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020   -0.5314   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999    1.1006   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0064    0.8368   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573   -0.2439    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    2.4233    0.9882 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 13  2  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56619098

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
22
24
13
9
23
16
10
4
20
21
19
18
17
6
11
5
3
8
12
15
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.58
11 0.42
12 0.28
13 0.46
15 0.66
2 -0.38
23 0.4
24 0.5
3 -0.68
4 -0.57
5 -0.65
6 -0.57
7 -0.59
8 0.05
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 11 anion
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 15 anion
4 7 8 9 10 rings
7 1 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
035FF05A00000001

> <PUBCHEM_MMFF94_ENERGY>
31.2339

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.096

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17821734944296958267
10980938 120 17988922279674217401
11031198 65 17917152800912144432
12423570 1 18116151254170210124
13296908 3 18114189635538061963
13380535 21 18129388248876996430
13380536 127 16154275983645390525
13538477 17 16056298609942300213
14252887 29 18041294247888523337
14289901 80 18202564016555013465
15219456 202 18409450284341762654
15501101 241 18338811043181877311
161256 15 18262799557996181983
16945 1 18341053024816309933
18175812 5 18334861601942098847
18186145 218 18131360704112441891
18380122 1 18187358844015404813
19026448 5 17275388690297101663
19422 9 17131833149202586735
19765921 60 15911620566597638450
19786989 88 18340473560687417716
20645477 70 18201434740746179047
20715346 28 18334021605228640035
21041028 32 17773880788168347064
21061003 4 17985269569050894150
21296965 67 17842562842828150430
21501502 16 18200868603885033606
22892500 29 18272930484183972893
23419403 2 15301614436212219150
23493267 7 16660945282757658931
23526113 38 18193004716339964198
23598291 2 16917075421009702613
25 1 17917155008546446848
2748010 2 18261383408473350668
3286 77 18271812267678288918
474 4 17201336693366455944
495365 180 18198041617898051145
5337951 7 18130516279388239710
581208 293 18411973676575992791
7364860 26 17775564213342510438
77492 1 16630525120221394775
81228 2 17459750316118376061

> <PUBCHEM_SHAPE_MULTIPOLES>
287.93
5.78
1.88
1.39
3.78
0.27
0
-0.01
0.08
-2.07
-0.03
0.11
-0.24
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.302

> <PUBCHEM_SHAPE_VOLUME>
172.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$