69752459
  -OEChem-04262421083D

 33 35  0     0  0  0  0  0  0999 V2000
    2.6750    0.6119   -0.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -1.7589    0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -2.8078    0.3659 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -0.7063   -0.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1149   -0.0350   -0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    2.0179   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413    2.8575    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    3.2433   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    0.6646   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176   -0.4358   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -0.3328   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -1.6334    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968   -0.6132   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -0.0825    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -0.4847   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    0.0163    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -0.3859   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082   -0.1354   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057    2.1203   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    2.4844    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552    3.4601    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194    4.1077   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    3.1551    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    0.0376    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -0.6802   -2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -2.7322    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -3.6664    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179    0.2118    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688   -0.5059   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586    0.1267   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445   -1.6047    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305   -0.1453   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6093    0.1462    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  2  0  0  0  0
  2 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69752459

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.62
12 0.41
13 0.72
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.1
19 0.1
2 -0.62
20 0.1
21 0.1
22 0.1
23 0.1
24 0.15
25 0.15
26 0.4
27 0.4
28 0.15
29 0.15
3 -0.9
30 0.4
31 0.4
32 0.4
33 0.4
4 -0.9
5 -0.9
6 -0.07
7 -0.2
8 -0.2
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
17

> <PUBCHEM_CONFORMER_ID>
0428568B00000001

> <PUBCHEM_MMFF94_ENERGY>
78.2253

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17540285427936850397
104564 63 18196095447662087972
10967382 1 18410013243154169810
11471102 20 18408321103143267933
11578080 2 17413832541241048681
12236239 1 17917992767624057527
13132413 78 18342178812811877412
13134695 92 18409443691604250540
13140716 1 18265048206126960826
13965767 371 17125958321052089377
15490181 8 17690826179128876280
16945 1 18408604789959492716
17357990 137 17630636529091785233
1813 80 18200890473905445350
18186145 218 18339633546804587551
18785283 64 18043538419598223489
193761 8 17833552671366148698
200 152 18413666903372051519
20645476 183 18059571425809727823
20671657 1 18268711799501625357
21296965 67 18339922619383499644
21639500 275 18337945813598988189
22112679 90 17561091336245230817
221490 88 18192436487713448187
22289505 5 18262505988961460189
2255824 54 18340768255388764781
23175994 123 18261398814631739428
2334 1 17761495094270589732
23388829 49 18342742879562031032
23402539 116 18343015563220708758
23419403 2 14428742043207544459
23558518 356 17612024180782228722
23598291 2 18058721533095895901
25 1 18264488562459665132
2748010 2 18266167341064595228
3060560 45 18412259549451801079
3286 77 18261395602328582879
34934 24 18122065308220528401
350125 39 17759252082028453434
474 4 18197492033318827041
568465 68 17968396587959165835
589210 1 17833830847686643750
6992083 37 17988646280849381023
7364860 26 18341329010629923273
7471813 234 18060127752623099153
74978 22 18268712877633115279
77492 1 17917994983837614847
81228 2 17831302700986966160
8272917 22 18339651057766236647
84936 182 17842554321344328393
9981440 41 17121397941751584176

> <PUBCHEM_SHAPE_MULTIPOLES>
345.53
6.6
2.73
0.99
3.35
1.84
0.02
-1.53
0.25
-2.43
-0.31
0.73
0.03
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.819

> <PUBCHEM_SHAPE_VOLUME>
182.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$