68091307
  -OEChem-04242415523D

 31 32  0     1  0  0  0  0  0999 V2000
    1.6348   -0.1237   -1.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174    1.1240    1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -2.4884   -0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    2.2604   -0.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872    0.2613   -0.2587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    0.3576    0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -1.7138    0.3473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330   -1.6385    0.6096 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    1.1871    0.2893 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7845    0.8537   -0.5513 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5037    1.3460    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -0.0971   -0.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0850   -1.3805    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    1.0599   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   -1.0826    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414   -1.0043    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089    1.0788   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    2.0260   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    1.6749   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    0.7332    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    2.3760    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838   -0.0735   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -1.4994    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574   -1.4006    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970    1.9420    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -1.6371    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -3.2903   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644    1.0124    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784    0.5980   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834    2.1298   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -2.6177    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 16  2  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  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 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 26  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68091307

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.58
12 0.28
13 0.28
14 0.69
15 0.45
16 0.72
17 0.3
2 -0.68
25 0.4
26 0.06
27 0.4
3 -0.68
31 0.4
4 -0.57
5 -0.42
6 -0.42
7 -0.66
8 -0.85
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 8 donor
5 1 9 10 11 12 rings
6 5 6 7 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
040EFDAB00000001

> <PUBCHEM_MMFF94_ENERGY>
42.0495

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412260640304935080
10618630 7 18260551159865231719
10922523 26 18408885113863979614
1100329 8 16178196688004729168
11132069 177 18334294266953688161
12032990 46 18261964041376906387
12251169 10 18199467842818183608
12500047 106 18410290332631622222
12507560 40 18342174483763859312
12553582 1 17758132770618085723
12932764 1 17988925608384596268
13296908 3 18409171021268012615
13581323 91 18260827137236291724
13675066 3 18260272953780438241
14144814 61 18409731772134770954
14252887 29 18264498440968790251
14866123 147 16325979868541413234
15196674 1 18408606954675984715
15219456 202 18343301482939743032
15309172 13 17060345153305324965
15536298 74 18411136917935884203
15653759 3 18409168817897100705
16945 1 18338795740308431764
17804303 29 18337962177255736822
17834074 16 18410576171379625002
18186145 218 18200886101317715409
19049666 15 18341609253177808408
19784866 170 18339359798616941296
20279233 1 18412260657505630445
20361792 2 16081081602005964876
20510252 161 18412547630483767449
20559304 39 18189062047804169132
20645477 70 17917426493165281830
21501502 16 18411422812496927684
21501925 9 18263643025354263613
22169311 21 18409443678703166973
23402539 116 18268699684079216079
23463225 33 18333737922369733463
23559900 14 18410575059447312756
2748010 2 18337107878090043070
474 4 14547872062614432650
495365 180 17845639383230006040
5104073 3 18411139121443830043
69090 78 18343294860448345487
7364860 26 18343300341048323390
77492 1 16950284030859577437
81228 2 18186806889479266289
8809292 202 18336272236378723503
9709674 26 18408608092784562298

> <PUBCHEM_SHAPE_MULTIPOLES>
306.45
7.19
2.16
0.89
1.62
0.55
0.05
0.77
1.2
-0.11
0
-0.55
-0.11
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.846

> <PUBCHEM_SHAPE_VOLUME>
172.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$