666941
  -OEChem-04192412473D

 39 40  0     0  0  0  0  0  0999 V2000
    2.3196   -1.8503    0.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930    0.7215   -0.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    0.1206   -0.5282 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402   -1.9805    0.2408 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677    1.3832    1.3271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749    0.5641    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814    0.2026    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911    0.4205    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735   -0.3845   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857    2.0084   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -1.0597    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    1.1589   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162   -0.4416   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -1.3872    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    0.8314   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -0.7783   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -0.1991   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -0.5839   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    0.4122    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    0.8416    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6447    0.7145    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5221   -0.6088    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    1.0555    2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8106   -1.4299   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9372   -0.1193   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067   -0.3345   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625    2.2110   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930    2.7537    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916    2.1837   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -1.8104    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    2.1604   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541   -2.3886    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384    1.5896   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    0.5256   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -1.0701   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.3165    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    1.2893    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    1.4723    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6256    1.7142    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2 20  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  2  0  0  0  0
  4 16  2  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  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 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
666941

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.02
11 -0.15
12 -0.15
13 0.05
14 -0.15
15 -0.15
16 0.46
17 0.18
18 0.3
19 0.06
2 -0.57
20 0.57
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
38 0.37
39 0.37
4 -0.41
5 -0.8
6 0.14
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000A2D3D00000001

> <PUBCHEM_MMFF94_ENERGY>
47.6656

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17822014233098632344
117890 112 18409448068165109076
12236239 1 17060341807578451063
12616971 3 16443067239824589998
12670543 26 12607410966008327232
13073987 5 18188493471981491291
13288520 33 9727636107358443067
13533116 47 18336826382472530426
13631057 29 18129373968902463503
13668630 136 11241968166357913880
13955234 65 18268713810100792522
14123256 34 9871459946111757021
14251718 22 17847058896139660743
14251752 14 13470414335477464512
14251764 18 16950566618891927900
14350574 20 10952047857597123119
15048467 5 18273217482520216481
15196674 1 18262520282628380095
17093844 174 12901542464664787023
17980427 23 17895761810604531606
18222031 100 10663819659532056694
19489759 90 14562529575046959309
20281389 69 18409727357283164480
20374829 77 10231755582849311076
20645477 56 18408322185538297551
21150785 3 16774071891156592301
21637258 2 11674875623886841704
220451 1 13901909994876568253
22224240 67 18334290993877339930
23016692 55 9655579638754810728
23035841 295 10952051160695947405
23198884 109 16630813205142185481
23402539 116 17386002905467186343
23559900 14 18410856576830208272
26918003 58 15285361721322526777
2767999 5 18410007749827798748
2838139 119 18342451560673440668
2916195 48 18412822486451605544
293599 30 18342740719420217438
300161 21 18409445865152886911
34797466 226 17418098740666335804
34934 24 18408881824014262087
351380 3 9871750174279146668
3545911 37 18409170995936026390
4325135 7 18343016714266377333
4340502 62 16950285096285741450
465052 167 10953741084704262848
5104073 3 17969788479949652593
542803 24 16988562377408730387
543368 44 17988925565904649169
559249 180 11458425748053652457
59682541 35 18334303102075748825
59682541 52 16988298490950936204
59755656 215 18336834104760262750

> <PUBCHEM_SHAPE_MULTIPOLES>
384.91
16.97
1.62
0.97
15.47
0.15
-0.21
-8.36
-1.98
-0.27
-0.08
-0.12
-0.16
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.947

> <PUBCHEM_SHAPE_VOLUME>
217.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$