6875112
  -OEChem-05112419523D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.3724   -2.6888    0.2822 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900    2.1399   -0.3740 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -3.7691   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -2.8903    1.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482    2.2181   -1.1063 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7923    3.0008    0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -2.1969   -0.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -1.0354   -0.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    2.1187   -0.1322 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3959   -1.2792    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755   -1.1465   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -0.2859    1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305    0.9730   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928   -0.0202   -1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510    0.8403    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    0.4198   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -0.7179   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508    1.2866    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    0.7594   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074    2.2736    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -1.9041   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   -0.3662    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647    0.0503   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    1.5947    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241   -2.3984   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949   -1.3031   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212    1.2073    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    0.2741   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    3.0665    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8 17  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
6875112

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.45
10 -0.01
11 -0.15
12 -0.15
13 0.13
14 -0.15
15 -0.15
16 -0.09
17 0.48
18 -0.15
19 -0.11
2 -0.08
20 -0.11
21 0.15
22 0.15
23 0.15
24 0.15
25 0.42
26 0.06
27 0.15
28 0.15
29 0.15
3 -0.65
4 -0.65
5 -0.52
6 -0.52
7 -0.58
8 -0.43
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0068E7E800000001

> <PUBCHEM_MMFF94_ENERGY>
30.0675

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.773

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18343582958254492664
10615611 76 17097792406967654804
10937287 8 18411134693379954911
11045515 52 17480291709717378054
11370993 70 18412542119803433884
12107183 9 18262786382033673850
12173636 292 18411417336551158839
12500047 106 18411140272837955844
12788726 201 18045490078402186074
12892183 10 12540708023662712734
13103583 49 11675157012589738653
13590594 115 17187578139396055410
14123255 52 18410857633386927328
14142880 1 18114459054462601303
14251731 5 9511458926950234908
14251764 75 18270411472917424009
14468879 13 18261399931355067249
14848178 96 18410854317894214732
15422964 175 9078815360522183311
17780758 139 12035712237657585028
17834072 32 18410578383567643172
20645477 56 18270133429724551314
21401589 2 18336273409036703705
22182937 141 18340778138113729290
22749437 52 18268431403078657532
23559900 14 18059292055330276222
27216 239 18188499089054993883
341906 21 18194672890675636192
394222 165 18191016812091026147
4028521 119 18273216430274321268
43658 37 18338232661600748549
474 4 18264767662493417459
5048184 11 18410857659436617752
526903 126 18342738528791509923
56633871 153 10953461812735357033
7097593 13 10738443517908943147
7808743 9 18336548338937221172
84936 182 18269834211915771938
9981440 41 18340198700293198466

> <PUBCHEM_SHAPE_MULTIPOLES>
380.87
10.42
3.83
1.2
10.65
1.29
-0.16
-11.01
2.13
-3.29
-0.43
-0.2
0.06
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.574

> <PUBCHEM_SHAPE_VOLUME>
220.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$