155213280
  -OEChem-04242409063D

 34 36  0     0  0  0  0  0  0999 V2000
   -2.9047    1.5067    0.8452 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2879   -3.0668   -0.8466 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8606   -0.5981   -0.9214 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6933   -0.4812    1.2379 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0925   -2.2951    0.1999 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185    2.6747    0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618    1.3483    2.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    1.4553    0.1265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    0.8653    0.5212 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628    1.7799   -1.3869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343    0.1152    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    0.5610   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    1.0628   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    1.9945   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079   -1.0770    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560    0.2325   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943    0.8268   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -0.1916    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553   -0.4127   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    0.3400   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.6784    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -2.1519    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5512   -0.8423   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5248   -2.0345   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467   -0.9332    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    2.5650   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -1.1908    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843    1.1477   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    1.4108   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -0.4164    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    0.5573   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -1.2639    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6816   -3.0810    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891   -0.7524   -2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 22  1  0  0  0  0
 15 27  1  0  0  0  0
 16 23  2  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213280

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.29
10 -0.57
11 -0.01
12 0.05
13 0.46
14 0.04
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.19
25 1.16
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 0.15
34 0.15
4 -0.34
5 -0.34
6 -0.65
7 -0.65
8 0.58
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 acceptor
1 6 acceptor
1 7 acceptor
3 9 10 13 cation
5 8 9 10 13 14 rings
6 11 15 16 22 23 24 rings
6 12 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
09405DE000000001

> <PUBCHEM_MMFF94_ENERGY>
67.7547

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16200428070426647456
10369192 42 12685085957375581831
10554248 39 14273735110886561546
10571361 74 18336539448028624594
10803635 8 14057010416189130976
11315181 36 18342739606976468481
11475781 23 13262395592479157862
11545043 162 17918272021928642368
12166972 35 18335701710630402525
12390115 104 9655577422362074101
12596602 18 18059855031000325664
12616971 3 17969240987183095936
12760667 363 18410576223710653467
13583140 156 17060052588839412145
13782708 43 18272934886926572910
13785724 45 10662174764642173972
14068700 675 18342174509977021697
14211702 104 18342464707579084958
14508225 48 17022623078378658244
14848178 5 18410574006895462479
14931854 50 17894898673219698123
14950920 106 16487253322326604923
15052358 14 14707203327202535719
15064986 266 17822300119629007925
15183329 4 16588295094986454555
15188451 53 18202843270938712437
15238133 3 10735872911368598250
15350500 55 11815359082782578403
15415430 10 18408326587916880997
15510800 12 18342469170229674431
15880784 105 18411984654660484520
17857418 61 18186520982211844074
17913733 40 14548741681553606782
18222031 100 18040150721673722556
18769570 83 9079114458045089254
18927931 339 17822587000983314913
19315092 285 18272091646822047584
19377110 9 17561361820659230036
19784866 240 18333732442371233061
200 152 17458632185527686020
20028762 73 18408884032218633654
20281389 69 9511461117367647230
20691028 202 9655573011162207415
21033648 29 14835548125633291664
21054139 6 18261109669139220610
21130935 74 18271241613561399562
21223535 225 15213284297616039639
21315759 148 17346606236024071174
21344244 78 14835017264372692371
21637258 2 18411978083027757204
21756936 100 9439401324681256765
2303208 19 17060068004051745548
23081809 10 17895485739319112292
23198884 109 13551188883844705091
23389318 12 18114185276747474950
23522609 53 18122097322881125740
23559900 14 18339633551437918601
23569914 152 13843591825004001522
23622692 118 18408886260995001789
24771293 8 17968101932925770820
270888 7 8646230142295499343
2838139 119 7853568002736620050
3004659 81 17749102318151148735
312425 54 17417546717384314283
314194 84 17967542233776665448
328310 18 12324243854162043935
3504750 166 18046338631438726656
392239 28 16845296068181178315
397830 11 17917138490423980088
4015057 19 17386300885824393676
406291 66 17914609699870598767
4098825 35 11241967062124168072
439807 62 18114747165760357147
4403749 210 18130774647330017748
4756326 101 14404089911553426379
5104073 3 17917435340846027657
531348 171 17604704457108785421
559249 180 18409166602659106245
5718773 13 18199743816807529927
57724786 102 8789517389461934045
5874358 3 17823954836968258466
5924683 9 18411984628927525777
6126387 218 11097846416447670964
6431902 208 18407763642327382283
6691757 9 18130515120459499753
7495541 125 18273494572768153016
7970288 3 18339641256440507367
96874 4 18409441518404000895

> <PUBCHEM_SHAPE_MULTIPOLES>
462.56
17.65
2.45
1.39
12.33
0.44
-0.26
13.52
1.73
-3.43
0.16
-0.53
-0.26
-1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.859

> <PUBCHEM_SHAPE_VOLUME>
257.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
