651433
  -OEChem-04182410093D

 35 36  0     0  0  0  0  0  0999 V2000
   -6.2306    1.5588   -1.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629    0.8881    0.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326   -0.7256    0.3456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503    0.0520    0.4905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -2.0191   -0.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121   -1.9614   -0.1239 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    0.4809   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    0.1464   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379    0.7964    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493    1.6404   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812    1.0954    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -1.1157   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -0.4799    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    0.7822    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -1.4290   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -0.8024    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549   -0.2612    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    0.4051   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418    0.9487   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9000   -0.3912   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039    1.7046    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0213    0.9436    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7527   -0.0283    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563    1.4231   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7299    1.7960   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039    2.5822   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030    2.0844    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578   -1.8667   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5460    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -2.4207   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290   -1.1209    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    0.4369    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717    1.2392   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035   -0.3192   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1103    1.9262   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 35  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
651433

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
8
5
12
11
6
7
10
2
4
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
11 -0.15
12 -0.15
13 0.05
14 -0.15
15 -0.15
16 0.46
17 0.26
18 0.06
19 0.66
2 -0.57
27 0.15
28 0.15
29 0.15
3 0.58
30 0.15
35 0.5
4 -0.71
5 -0.23
6 -0.42
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0009F0A900000001

> <PUBCHEM_MMFF94_ENERGY>
31.8567

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17749116607934805489
10014705 185 18411420643617817667
100836 57 18334861627384718461
10554248 39 18261945293765818182
11089746 13 17489584576221252784
117890 112 18408884053450110484
12236239 1 17748826345286000728
12403259 415 18058448866754204795
12596602 18 16081091484874042265
12616971 3 12829496969006750707
13167372 99 17894910715738043796
13533116 47 17775005627181584286
14123256 34 8718543951895157561
1420 363 9367344846875740513
14848160 23 11239994542975122997
15048467 5 18334860536895723972
15188451 53 14779844801519182105
15238133 3 16298111955860449405
15501527 16 18408042918491229561
16079462 125 18272923947259637960
18222031 100 12895353287599717338
200 152 16128660759963656467
20281389 69 18113616798237862765
20645477 56 18334856130259011823
20645477 70 18059299755742551206
21150785 3 14405180694809785824
212847 35 18408885135744861456
21421861 104 17822557314939648490
21637258 2 10591763151635291501
22224240 67 14779267540096530745
22289505 5 18343302548566600612
23402539 116 18201151130727317967
23402655 69 18060137635031279751
23559900 14 17632006554596757176
2767999 5 18413102857748347689
2838139 119 18409157823029074349
2916195 48 18040716965840406853
293599 30 18411139142786816283
29717793 49 16486981665697451444
300161 21 18272646861760563522
312425 54 15213019375069007016
335352 9 18342741802406110654
34934 24 18342734131019733986
351380 3 9367347015829106113
3545911 37 18343587364647994443
4072396 5 18343011182691638122
4325135 7 18272650182556306183
4340502 62 16950286186959488922
5104073 3 17823131401590053552
542803 24 17822009843647051238
59682541 52 17203342061321282764
7495541 125 9799689299033839094

> <PUBCHEM_SHAPE_MULTIPOLES>
359.35
15.75
1.7
0.95
10.98
0.42
0
-9.97
-0.77
0.18
-0.34
-0.24
-0.29
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.161

> <PUBCHEM_SHAPE_VOLUME>
205.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$