68933
  -OEChem-04162418283D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.6956   -2.2207    0.1860 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -3.1740   -0.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678   -2.4977    1.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -1.9760   -0.8127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602    0.1246   -1.4381 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -0.9179    0.6309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    3.0913    0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -0.6608    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -0.3795   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    0.3040    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    1.8315    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    0.8667   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803    1.5502    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -0.8563   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    1.2261    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    1.1592   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    0.1485    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094    2.3809    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -2.1033   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -1.1127   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    0.1079    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949    1.0745   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    2.2939    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    1.9560   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    0.1037    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    2.0705    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    2.8375   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582    3.1393    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288    3.7915    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536    3.2963   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  2  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68933

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.45
10 -0.15
11 0.1
12 -0.15
13 -0.15
14 0.82
15 -0.14
16 0.16
17 0.16
18 0.14
19 0.42
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.4
3 -0.65
30 0.4
4 -0.76
5 -0.62
6 -0.62
7 -0.9
8 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
00010D4500000001

> <PUBCHEM_MMFF94_ENERGY>
47.7367

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18339350894706637964
11640471 11 18186797002305970504
12173636 292 18410855456313574045
13134695 92 17540249843889891466
13764800 53 18268443492957739826
15276787 5 15502371188624469628
15775835 57 18408323263485671284
16945 1 18342459287335248535
17980427 23 17694466318467905043
18186145 218 18129107718882586173
18522851 12 9150885148035412128
18981168 100 18196117553789974486
192875 21 18268686412050074492
19765921 60 18341887442657304353
20361792 2 9943513086194408081
20510252 161 18195811996910743882
20671657 1 18336547097417288134
21524375 3 18335143038063663043
23419403 2 16839931727048446643
23557571 272 17983866854248834118
23558518 356 18334017206723797186
23559900 14 18202563956953147834
2748010 2 18193300544901718655
305870 269 18191022305121640139
474 4 18265331703495301393
49207404 50 18046376079232421673
526903 126 18344145908123459497
7364860 26 17764306141897355795
7832392 63 17189258197553209793
81228 2 18050029949228369779
84936 182 18198900310161395169
9981440 41 18270389603175392378

> <PUBCHEM_SHAPE_MULTIPOLES>
342.62
5.96
3.27
1.23
3.28
0.54
-0.04
-5.09
0.22
-1.88
-0.32
0.08
0.14
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.559

> <PUBCHEM_SHAPE_VOLUME>
195.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$