11594463
  -OEChem-05042415223D

 33 36  0     0  0  0  0  0  0999 V2000
   -2.1840   -1.9535    0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085    0.7621    0.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300    0.7408    0.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    1.3530   -0.1958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    0.2998   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   -1.0576   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508    0.4313   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -2.1652   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453   -0.0916   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -1.2613   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    1.1992   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -0.7474    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    1.7353   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -0.2223    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    2.3252   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345   -0.6566    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4605    0.9065    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    2.1782    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    1.8522   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074    0.6521    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -2.5842   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -3.6960   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -3.1432   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -2.2434   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    2.2983   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    2.6415   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -1.2003    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    3.3243   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608   -1.5215    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351    3.0634    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    2.8189   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217    1.6426    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -4.6825   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 32  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 21 22  3  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11594463

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.04
11 0.1
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.14
17 0.08
18 -0.15
19 -0.14
2 -0.53
20 0.54
21 -0.06
22 -0.18
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.45
33 0.18
4 -0.6
5 0.1
6 -0.14
8 0.42
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 22 hydrophobe
1 3 acceptor
1 4 cation
1 4 donor
6 1 5 6 7 8 12 rings
6 4 5 6 9 10 11 rings
6 7 12 13 16 19 20 rings
6 9 11 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11

> <PUBCHEM_CONFORMER_ID>
00B0EADF00000001

> <PUBCHEM_MMFF94_ENERGY>
73.2373

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.826

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762619486708156934
10616163 171 18337391655164306643
10967382 1 18410575054624701164
11370993 70 18410854386391638649
11578080 2 16662596671923860182
11680986 33 18336558126698105915
12107183 9 17622170062067172545
12173636 292 18195522829795124100
12236239 1 17703790293510205581
12403259 226 17974005051138935565
12592029 89 18410577288334898946
12788726 201 17252578484224225442
13140716 1 18266737059701982080
138480 1 17978510832473191646
14466204 15 18411694396713121360
14790565 3 18264495160215526396
15196674 1 18338236075793858697
15442244 35 18124035628756890457
15475509 35 16733549286703455763
15536298 74 18341333284185647423
1601671 61 18408603660900246956
17492 89 18411418380719406439
18681886 176 18339357582645925328
19591789 44 18267585882820880910
19784866 170 18335142011455592578
19784866 9 18412824685822793568
200 152 18060416932855190549
20157964 124 18410852128040596871
20645477 70 18130791101165145278
21033648 29 18057029415034980512
21267235 1 18337399325964977490
21279426 13 18268150851530173172
21421861 104 17896874370643509618
21452121 103 18336825295033044267
21859007 373 17170378621121701269
23227448 37 18341049726313166423
23366157 5 18114186281089755310
23402539 116 18343014536575832125
23558518 356 17829606515586064274
23559900 14 18268425728909927339
335352 9 18410856560351927014
34934 24 18412259540909358415
350125 39 18336828701417246876
3545911 37 18409731759577182933
4214541 1 18409448124031624745
42630746 31 18341895168913099078
474 4 18410013255791275360
5104073 3 18263372395755532137
5265222 85 18193850460442046636
5385378 56 18341054025628209754
59755656 215 18409732833218637588
6138700 20 18338803317501368310
7364860 26 18340207388853515846
8272917 22 18412547578559018286
9709674 26 18408890624692525387
9981440 41 18265048205367494346

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
10.29
3.15
0.63
4.1
2.14
0
-5.01
0.76
-2.3
-0.16
0.01
0.03
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.582

> <PUBCHEM_SHAPE_VOLUME>
222.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$