666412
  -OEChem-04252412343D

 30 32  0     0  0  0  0  0  0999 V2000
    1.5421   -1.7794    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379    2.0665    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772    0.1910    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -2.0764    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -0.2890   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -0.6706   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -0.8639   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391    0.6201   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -1.7741   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212    0.8073    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -0.4236    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    0.1094    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455   -1.5869   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745   -0.2961    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    1.4838    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -0.7251   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    1.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    1.0512   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6598    2.1849   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    1.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -2.7943   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095   -2.4466   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6567   -0.2233    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669    2.1909    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -1.8077   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    3.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    1.3798   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0992    1.7613    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0986    1.7608   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8951    3.2542   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  2  0  0  0  0
  5 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
666412

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.02
10 0.08
11 0.43
12 0.05
13 -0.15
14 -0.15
15 -0.15
16 0.16
17 -0.15
18 0.16
19 0.28
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.41
5 -0.62
6 0.05
7 0.46
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000A2B2C00000001

> <PUBCHEM_MMFF94_ENERGY>
51.9572

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18409729547922077165
10411042 1 17689999355466334087
10498660 4 18342179959626076937
10595046 47 18337669836080364902
11595378 159 16660633008296590900
12107183 9 17975124349491393898
12236239 1 18186518813253379106
12390115 104 18270697402106711201
12403259 415 18130221665932426264
12916748 109 18337677515429103610
13073987 5 18335136531494217050
13167823 11 18409163337830411698
13740256 8 9151172060472088718
13785724 45 17905321828671300530
14251764 18 18259979406193983976
14251764 75 17482002133842435769
15196674 1 18410575106328046816
15501527 16 18411985741503176129
15778101 99 18412268315912399657
17834072 32 18410857642304104409
17844677 252 18337680818327350608
17959699 21 18411982481264432296
20281389 69 18259983739199235749
20645477 56 18334860472740116357
20645477 70 17274838930336349454
21033648 29 18272079547956943760
21065198 48 18260541221369158691
21236236 1 18412262857256736887
21267235 1 18337962275966287275
21279426 13 18341335496489119190
21709351 56 18410851079356576420
23402539 116 18343578564354749278
23402655 69 18272086089028325406
23559900 14 18199749146381830966
245318 6 16593665324689214452
2838139 119 18338790122808083661
2916195 48 18200868599732270464
335352 9 18410856517460516662
34797466 226 17631743780060711700
351380 180 18411136965544280872
3545911 37 18411703162561484737
4073 2 18040722515080883954
4214541 1 18410856568272078085
441001 317 18411135848952978217
474 4 17822295724927982732
4990 188 18131358518253773870
5104073 3 18261108569252774274
542803 24 17603868918444746804
54446538 1 18409445929324234140
59682541 35 18260843592559159649
59755656 215 18268998596533354438
633830 44 18409443700500185774
77779 3 18410575110686259174
90127 26 18335431191983427706
9981440 41 18334858341988517043

> <PUBCHEM_SHAPE_MULTIPOLES>
364.33
13.29
2.25
0.59
3.12
0.43
0
6.91
0
-1.68
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
803.107

> <PUBCHEM_SHAPE_VOLUME>
197

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$