66203832
  -OEChem-04202408533D

 32 35  0     0  0  0  0  0  0999 V2000
   -1.5199   -1.6122    0.2367 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    1.7097    0.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072   -0.9023   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    0.9043   -0.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6243   -0.3736    0.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -0.3829   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    0.5786    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -0.6856   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039    0.7281    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -0.2297   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    1.5074   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    0.2031    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -1.6409   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.6343    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    0.6888   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -1.7937   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -1.0107    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645    1.6678   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606   -0.0223    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9084    1.3001   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    1.7164    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    2.3502    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    1.5203   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    0.0723    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    0.1733    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -2.5378   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -2.7771   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -2.0450    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004    2.7038   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6735    2.0656   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3391    0.3350    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862   -1.3338    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  4 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66203832

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.33
11 0.28
12 0.28
13 -0.15
14 0.04
15 0.23
16 -0.15
17 -0.15
18 -0.15
19 0.1
2 -0.36
20 -0.15
21 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.4
32 0.4
4 -0.57
5 -0.9
6 0.05
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
5 1 4 10 14 15 rings
6 14 15 17 18 19 20 rings
6 2 3 7 8 11 12 rings
6 6 7 8 9 13 16 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>
1

> <PUBCHEM_CONFORMER_ID>
03F230B800000001

> <PUBCHEM_MMFF94_ENERGY>
69.2943

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.785

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335414716868929008
10411042 1 17908425758776350582
10595046 47 18341893000286982263
11287383 113 18409730664033202114
11595378 159 16951114093366570892
12107183 9 17619349805682169329
12236239 1 17203610371727423075
12403259 415 18334007272522139269
12596602 18 16298672779773748105
12730499 353 18412270531894296666
12916748 109 18408888421041512425
13073987 5 18335421210505792579
13402501 40 18409728465047233521
13533116 47 13829861171172525548
14251732 16 18409450327697721499
14251764 18 18187358840622290274
14341114 176 18409453582850369577
14528608 73 18342738541713354660
15196674 1 18410573976561516558
15375358 24 18408888433863364154
15961568 22 17822296820593790676
17834072 33 18272367581264071975
17844677 252 18411707551749477661
1813 80 16732987504901718406
19489759 90 16515401855306016205
200 152 17917709089434450267
20645477 56 18407758149126903333
20645477 70 18130229259608893214
21033648 29 18338220618555350393
21267235 1 18411708659776972686
21315763 129 18408321068757480572
23402539 116 18409442613846839199
23402655 69 18201717336260733278
23557571 272 17603584088887724837
23559900 14 18412259570873792464
239999 70 18271813376418479774
245318 6 16954521695140486316
2916195 48 18334010584147457617
3004659 81 18335140865490511426
335352 9 18411983560129405358
34797466 226 17846506949433600516
351380 180 18409448085265727066
3545911 37 18411702092671490420
4073 2 18041003985425056194
4214541 1 18410011014039886349
42630746 31 18272371962679502574
42788 4 18410573980861758593
4325135 7 18343298189311711679
4340502 62 17530965782616840074
474 4 17894917368689565604
5104073 3 18262242106091367651
542803 24 18410855464423142084
59682541 35 18262244430043201609
59755656 215 18411706457086562582
59755656 520 17603863424871053866
7495541 125 17560795588833563907
77779 3 18411419484103033967
8272917 22 18201442433043304966
9709674 26 18411144623170874007

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
14.21
1.78
0.65
2.63
0.02
0
-2.86
0.85
-0.5
-0.08
-0.04
0.02
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.495

> <PUBCHEM_SHAPE_VOLUME>
212.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$