59868
  -OEChem-04232418253D

 31 32  0     1  0  0  0  0  0999 V2000
    2.1421   -1.7913   -0.2266 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    0.7929   -0.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625    0.5535    0.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.2221    0.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    0.7483    0.1986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3069    2.0076   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.5487   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457    2.0335    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851   -0.4607   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.7021    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -0.3549    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507   -0.2805   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -0.7201    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4534   -1.4597    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    0.7542    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    2.9184    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    2.0320   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.7044   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -1.4221    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    2.3108    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    2.7968   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906    1.6546    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -1.2968   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -0.3939    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091    0.6490    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7084   -0.2680   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469   -2.4075   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449   -1.4825    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945   -1.3869   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091   -2.2123   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287   -0.6265    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  2  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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59868

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 0.05
11 0.27
13 0.46
2 -0.9
22 0.36
3 -0.57
30 0.4
31 0.4
4 -0.88
5 0.27
7 0.18
8 0.18
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 14 hydrophobe
1 2 cation
1 2 donor
1 4 donor
3 3 4 13 cation
5 1 3 9 10 13 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000E9DC00000001

> <PUBCHEM_MMFF94_ENERGY>
8.2372

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.588

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10231752309963172171
11471102 20 18410853291233136845
11543360 7 15864364561462462287
11806522 49 18409449193573017711
12032990 46 18411138013173370804
12251169 10 18131632296448571391
13690532 89 18410855464665858651
13862211 1 18410569574384166114
14115302 16 17603877722790424671
14251717 144 18411419535674432927
14252887 29 17917437496966777102
15196674 1 18410855447312111009
15375462 189 18131344215706677295
15477762 27 18410576197096583861
16945 1 18341884148586271036
200 152 18272650147521126435
20201158 50 18334860506466910563
20261772 1 18059572520472682071
20281475 54 18337678511724314216
20374829 77 18259981557397683643
20645477 70 18262516008966862113
20871998 22 18200883854986477470
21267235 1 18412551993906873710
21501925 9 18412542111107737969
221490 88 18190748728932905723
23402539 116 18335978671074265031
26918003 58 18342175562238572059
2748010 2 18053938451330317932
2871803 45 18260825969047469659
3286 77 18412544327385014465
33824 294 18410008870603350970
42 15 18413673513273751675
465052 167 18341337759557628159
5104073 3 18342171124899195512
7364860 26 18268992153671427560
76465 3 18115017498947856354
83771 10 18411136926794649141
8809292 202 18187650244925553627
94968 8 18408887338709747314

> <PUBCHEM_SHAPE_MULTIPOLES>
277.02
9.15
1.96
0.65
9.02
0.49
0.01
-5.57
-0.74
-0.64
0.02
0.08
-0.01
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.017

> <PUBCHEM_SHAPE_VOLUME>
166

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$