63616362
  -OEChem-04182400403D

 32 33  0     0  0  0  0  0  0999 V2000
    1.8638   -1.5225    0.1992 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    0.4034   -0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -2.3512    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    3.3009    0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    2.8155   -0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -0.0536    0.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -0.7610    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -0.0152    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.5898    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    1.0435    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.6114    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513   -1.7147   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -0.8950    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -1.1797    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    0.3980   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142    2.4177    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -1.7294    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -0.8897   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296    1.7115   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   -1.1427    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929   -2.5961    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    1.2634    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    0.8561   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121   -2.1837   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499   -2.3286   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560   -0.7328   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -2.8083    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8955   -1.1888   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699    2.3329    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128    2.2333   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1190    1.6105   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469    4.2300   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  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>
63616362

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
16
15
12
5
14
8
10
2
3
4
11
6
13
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.09
11 -0.15
13 0.05
14 0.71
15 -0.04
16 0.81
17 -0.15
18 -0.15
19 0.18
2 -0.28
22 0.15
23 0.37
27 0.15
28 0.15
3 -0.57
32 0.5
4 -0.65
5 -0.57
6 -0.49
7 -0.14
8 0.1
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 4 5 16 anion
5 1 7 8 10 11 rings
5 2 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11

> <PUBCHEM_CONFORMER_ID>
03CAB56A00000001

> <PUBCHEM_MMFF94_ENERGY>
27.2461

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17458060469735703699
10608611 8 18264767830271208145
116883 192 18270124500640237996
12166972 35 18131631196963174891
12403259 226 18336823199605831989
12403260 363 18340761633145442631
12507557 5 18412261727390220411
12553582 1 18338220588706837414
12788726 201 18117560618087969066
12916754 54 18339645659008377827
13134695 92 17632287995430201904
14341114 176 18337115652576934643
14466204 15 18264480698485030377
14866123 147 17548984351634518226
15042514 8 17905319633841810818
15099037 51 18410012109019429950
15196674 1 18410291428133275177
15442244 35 18411135857152672185
15536298 74 18339921627272337113
15885798 251 18337104580103818234
1601671 61 18338234856128895010
16087824 20 18121782716779868949
17492 89 18195526111087561983
17804303 29 18334014990704879599
17834072 8 18340767048650816607
17844677 252 18411426137197513531
18186145 218 17821999939341872291
20286276 3 18193283111392535514
20645477 70 18339078297537922518
20671657 1 18338238296276204581
20832881 197 18260546676178045898
21065198 57 18336827588846442547
21267235 1 18410300216005926779
21279426 13 18337953381204802388
21285901 2 18057895636807978118
21452121 103 18270107033187756024
21478907 32 17977946787677539410
21503847 285 18333446560283413881
21709351 56 18341323436274037575
221357 26 18408599262732143917
221490 88 18263650730341366338
23402539 116 18271799090766149479
23558518 356 17538560307304456338
23559900 14 18342451551961699746
3004659 81 18114185177900696078
335352 9 18338516344407135437
351380 180 18410851088484561207
4214541 1 18410291402732710531
5104073 3 18409729599197902611
543358 83 18409171025963913016
59755656 215 18194965145266080775
6138700 20 18267587910151719294
633830 44 18114455751479795459
6443956 14 18410295770603856366
68521 5 18265054639697605228
7364860 26 18267866262612514664
77779 3 18337390538894581947
8863177 126 17896898727303351323
9709674 26 18192714659791788451
9971528 1 18343295977266338936
9981440 41 17473535232265684240

> <PUBCHEM_SHAPE_MULTIPOLES>
366.4
11.03
2.98
0.67
4.26
2.35
0.05
-3.08
1.39
-1.43
0.04
-0.35
-0.13
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.314

> <PUBCHEM_SHAPE_VOLUME>
208.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$