51407477
  -OEChem-04242408053D

 34 36  0     1  0  0  0  0  0999 V2000
    1.5992   -0.5556   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    2.4523    1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907    1.0053    0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679   -2.9319   -1.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    0.7882   -0.3291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    1.5550   -0.4984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -1.4988    0.3542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    3.0338   -0.9811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -1.9123    0.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697   -0.2234    0.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220    0.7546   -0.3597 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7560    1.0642    0.9945 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0594    0.2931    0.9180 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5891   -0.9798    0.2251 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6625   -1.7815   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -0.2574   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971    1.8540   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913    0.2384   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305   -0.6413    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -2.2569    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    1.4466   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    0.6769    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    0.1210    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -1.6239    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430   -2.0993    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133   -1.2072   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    2.8714    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    0.5232    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -3.4275   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    3.8365   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    3.1994   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -3.2815    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0923    0.7245   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070   -0.8815    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51407477

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
9
7
6
3
12
13
14
11
2
8
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.9
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 0.11
17 0.27
18 0.23
19 0.41
2 -0.68
20 0.47
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.4
34 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.88
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03106A7500000001

> <PUBCHEM_MMFF94_ENERGY>
50.7289

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.273

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18271238438635789416
10618630 7 18260547835507751591
10967382 1 18335700580558098811
12403259 226 18339638928198357079
12553582 1 18118130388111936743
12633257 1 18340759429331172928
13140716 1 18192985148104356530
13533116 47 18131072636798996435
13544592 145 18410856517128018575
14022347 108 17822013103490364433
14178342 30 17979065321308995435
14223421 5 18411694417834055376
14252887 29 18336834190073773387
14866123 147 16975906753580928218
15219456 202 18342171150869257036
16752209 62 17822283536232666445
16945 1 18201426034457040388
17804303 29 18337957779156322151
19049666 15 18269266872758955552
19141452 34 18342740741317326423
19591789 44 16396917064435381864
19784866 170 18266456697179816888
20510252 161 18338231574958679329
20645477 70 18343295959765216743
20905425 154 18048315535633348967
22721475 48 18410856568403895056
22802520 49 18411415098751475306
23184049 29 18335694997353880186
23388829 49 17404289093833541287
23402539 116 18338220648772452687
23526113 38 17983836926953684328
23557571 272 18260544511440740308
23559900 14 18409446964785691212
2748010 2 18335131008044669069
31174 14 18272645774901787600
3286 77 17917990559994815937
474 4 14906753783217846498
598444 67 18193840344844108631
69090 78 18271518775863242247
7364860 26 17902798796754906301
81228 2 18259989258079223897
8809292 202 18195529194915395030
9709674 26 18410572890030184478

> <PUBCHEM_SHAPE_MULTIPOLES>
358.23
7.07
2.88
0.95
1.05
0.13
-0.05
-2.75
-0.31
-0.63
0.42
-0.47
0.12
1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.793

> <PUBCHEM_SHAPE_VOLUME>
191.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$