19143
  -OEChem-04182409373D

 45 48  0     1  0  0  0  0  0999 V2000
    4.7058    1.4222    1.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -0.4264   -0.1897 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.7582   -1.5064    0.4264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0537   -1.9562   -0.8325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9490   -0.7741   -1.2695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2269   -1.0662    1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160    0.6515    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536   -0.0294    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071    0.5429   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    0.3635   -1.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272   -0.2850    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264    1.6019    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    1.8996    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    0.5940   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -2.6836    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -3.2342   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    0.0284    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025    1.7159   -1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    1.1502    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    1.9912   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -2.1722   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499   -1.1076   -2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -0.6519    2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -1.9414    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928   -0.2949    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    0.0606    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804    0.9560    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    1.5293   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    0.2044   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    1.3020   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    0.1010   -2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1227    1.3211    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0992    2.2005   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    2.7037    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253    1.8131    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -2.9941    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -2.4334    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982   -3.5548    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955   -3.4195   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -4.1115   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738   -3.1797    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406   -0.5902    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    2.3847   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596    2.8665   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091    2.2329    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 45  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19143

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
10 0.14
11 -0.14
12 -0.2
13 -0.2
14 -0.14
17 -0.15
18 -0.15
19 0.08
2 -0.81
20 -0.15
25 0.1
3 0.14
32 0.1
33 0.1
34 0.1
35 0.1
42 0.15
43 0.15
44 0.15
45 0.45
5 0.27
7 -0.19
8 0.27
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 cation
6 11 14 17 18 19 20 rings
6 2 3 4 5 6 8 rings
6 3 4 5 10 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00004AC700000001

> <PUBCHEM_MMFF94_ENERGY>
64.1927

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.876

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18114454574901200434
10465860 228 18336831900692615449
10498660 4 17131556025302489185
10863032 1 18273494589209413806
10948715 1 18343864437151266878
11640471 11 18343866614916002713
11961588 58 16773213189354449545
12035758 1 18114175282042397458
12173636 292 18127122202651392382
12403259 327 16515410676610076113
12491281 212 18264486367973684118
12633257 1 16950284035065004169
12788726 201 17760095407204793447
13134695 92 17898856738257707591
13140716 1 17968658353700200312
13583140 156 17058926861501050386
13965767 371 18264492780587217133
14142880 1 18119516876384672924
15061688 2 18060419140072858856
15163728 17 18129405772380649781
15209294 21 18338226167673844864
15210252 30 16271653291102186601
15534591 1 18200871880680953215
15906896 17 18120102937452235955
16945 1 17967808323468501719
17349148 13 13912619272955256937
1741750 31 18343303712117433939
17492 54 12895067457473570408
1813 80 17624421874375921614
19765921 60 17988926656636340483
19784866 34 18059861632270230801
20157964 124 18192990427706431349
20715895 44 17547852954813797089
20739085 24 18190183373560129484
21041028 32 17900811653031261162
212916 134 18272641381287355064
21452121 103 18188207573067464449
21524375 3 18335985354259609909
21637258 2 11746928819704698744
21731228 192 18113900506470538122
21731516 1 8141807127630913489
23184049 59 18114176432639724060
23419403 2 17461988878309871198
23558518 356 17905324387700941317
2748010 2 17609747852673852550
276578 36 18411140220823432308
2838139 119 17059762425613744056
298252 57 17418092135059349607
394222 165 18411136900792945491
4340502 62 18411427202776462939
474 4 18334862718591586049
49207404 50 17823156621421679257
58807428 26 18187074075141611250
7364860 26 18195815072196816791

> <PUBCHEM_SHAPE_MULTIPOLES>
400.74
7.37
2.8
1.49
5.37
1.81
-0.11
-7.19
2.58
-0.65
-0.1
-0.14
-0.03
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.473

> <PUBCHEM_SHAPE_VOLUME>
220.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$