67560176
  -OEChem-05052421093D

 33 34  0     0  0  0  0  0  0999 V2000
    1.6091   -1.4769    0.1279 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -2.0548    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    0.1936    0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    3.6091    0.0901 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -0.8652    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    0.5120    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385   -1.8176    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254    1.0726    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    0.1023    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851    1.3108    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -1.9629   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   -0.8444    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -0.4354   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327    2.4732    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -1.2609    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506    0.7835   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261   -0.8675    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    1.1770   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4758    0.3514   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608   -1.4953    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -2.8116    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    2.2415    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008    0.7731    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    1.5689   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784   -1.0085   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -2.6818   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739   -2.3202   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    1.1549    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -2.2123    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    1.4419   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8953   -1.5097    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    2.1219   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5174    0.6570   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67560176

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 0.18
12 0.54
13 0.09
14 0.54
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
28 0.37
29 0.15
3 -0.49
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.56
5 -0.14
6 -0.18
7 0.18
8 0.02
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 hydrophobe
1 2 acceptor
1 3 donor
1 4 acceptor
5 1 5 6 8 9 rings
6 13 15 16 17 18 19 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>
3

> <PUBCHEM_CONFORMER_ID>
0406E2F000000001

> <PUBCHEM_MMFF94_ENERGY>
43.7524

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17530684303719305619
10608611 8 18335416928439287393
11471102 20 18411134744782418762
116883 192 18269839710133371684
12236239 1 17704070694829423291
12403259 226 18335697256649343069
12403259 415 18186796951119765221
12507557 5 18411979170081829129
12507560 40 18407759252938857639
12916754 54 18339364166930756867
13134695 92 17704063010616388752
13533116 47 17775284945942248690
13675066 3 18410008866434938731
14341114 176 18409736166361107449
14866123 147 17475798645739249306
15081414 286 18412829105524093104
15099037 51 18410575050340751151
15196674 1 18409446985933479803
15788980 27 17561079185692891231
1601671 61 18337388344388158068
17349148 13 17560808722933225527
17492 89 18267583696588289887
17804303 29 18261114058526965455
17834072 8 18410010992306704191
17844677 252 18411143519696029609
18186145 218 17894621565717669131
18335252 114 18340194199620977381
200 152 18060697295488021699
20645477 70 18342740698125002014
20832881 197 18260828142464588690
21065198 57 18336546109753904803
21267235 1 18340212899201539554
21279426 13 18337388214916497957
21285901 2 17986681363930386942
21478907 32 18050849914731168490
221357 26 18408881815672085141
221490 88 18335708302846240626
2215653 11 18411416172657219687
22289505 5 18410570686959894644
23402539 116 17917422104278371597
23559900 14 18411978078695847291
3004659 81 18114467756594097262
335352 9 18410572842848633735
34934 24 18341043121112251314
351380 180 18409444804554291109
3545911 37 18340206387777625560
4214541 1 18408321077906188027
5104073 3 18408884040306681731
5281201 14 18408323306545958357
633830 44 18186513323958568839
6443956 14 18410014312780322798
77779 3 18335420188266626619
8863177 126 18042420169191893579
90127 26 18186527600381966017
9709674 26 18264490753135858531
9971528 1 18271802424008748808
9981440 41 17546999088869835088

> <PUBCHEM_SHAPE_MULTIPOLES>
379.03
11.94
2.67
0.76
6.75
1.84
0.08
-2.83
0.9
-2.64
0
-0.1
-0.12
1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.043

> <PUBCHEM_SHAPE_VOLUME>
214.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$