68352948
  -OEChem-04252412153D

 33 35  0     1  0  0  0  0  0999 V2000
    2.1257   -1.6903    0.1826 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    0.9452    0.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    0.7932   -0.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125    0.2357    0.6540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -0.7242   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.4125   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -0.5556    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966    0.7274   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040   -0.0284    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426    0.2736    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -2.0246   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9161    0.8678   -0.2090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1241   -1.3288   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -2.3268   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040   -0.7844    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884    1.8184   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.3126    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1655    1.5980   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3615    2.3037   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    1.2923    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -2.8405   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8644    0.3504   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -1.6230   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101   -3.3379   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008   -1.7852    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093    2.8267   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379    0.1574    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501    2.4390   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    2.8060   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3440    2.3374   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4028    2.8900    0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017   -0.6884    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0106    0.7769    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 19  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68352948

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
13
12
18
8
16
7
17
23
2
9
10
22
19
21
4
20
14
6
5
15
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 -0.15
11 -0.15
12 0.55
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.36
20 0.15
21 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
32 0.36
33 0.36
4 -0.99
5 0.05
6 0.33
7 0.04
8 0.23
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0412FBB400000001

> <PUBCHEM_MMFF94_ENERGY>
51.981

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.593

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18411136952522144459
11089746 13 18131060546128376360
12107183 9 18192423078989009378
12236239 1 18407758148884466266
12500047 106 18343298205853556267
12596602 18 17458063763849240241
12788726 201 17631454479622004737
12916748 109 18271815592267676065
13103583 49 11819569056775033229
13167372 99 18338798909883851272
13533116 47 17417813877556878158
13583140 156 18041009444338577873
13785724 45 17617092508480208874
15188451 53 15575293089977292897
15196674 1 18411136974155431374
15501527 16 18411983576517743065
17834072 8 18272658930987735854
17959699 21 18410855486177819920
20157964 124 18339358557481727367
20281389 69 18407476669528600089
20645477 56 18410011039920291109
20645477 70 16630256801130484734
21033648 29 18337378388416875209
21150785 3 11959725015232508136
21236236 1 18342737468689474975
21267235 1 18338805627392140998
212847 35 18342174471116600808
21421861 104 17822840971701593250
22079108 93 17458067092406339251
22950370 63 8934705717839573509
23402539 116 18202558497005144989
23402655 69 18411979195936002822
23559900 14 18131632314060976856
25147074 1 18339060649560007895
2838139 119 18411974750450055989
293599 30 18411982446920199665
300161 21 18342733035850150080
335352 9 18411136910174124966
34934 24 18409163303259351922
3545911 37 18412829087800281307
4073 2 17968382355170906482
4214541 1 18411699923976847486
4325135 7 18272085012057092815
4340502 62 17385448700156812203
474 4 17968097581379392740
5104073 3 18335133245812522658
542803 24 17748827440608123716
559249 180 18412822486942527670
59682541 52 16988289646864278388
59755656 215 18341337687128311582
59755656 520 17313103063857798043
633830 44 17968093174933052546
77779 3 18339080501320258526
8272917 22 18411139100417775406
9709674 26 18340775948303601998

> <PUBCHEM_SHAPE_MULTIPOLES>
379.03
13.49
2.24
0.67
3.03
0.13
0
-7.57
0.54
1.06
-0.31
0.17
0.01
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.205

> <PUBCHEM_SHAPE_VOLUME>
210.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$