4144263
  -OEChem-05221310473D

 34 35  0     1  0  0  0  0  0999 V2000
    5.1300    1.6393    0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    2.1168   -0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -0.2004    0.3813 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1365   -0.5651    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -1.2424   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649   -1.6138   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -1.1017    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -0.3702   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -1.4432    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -0.7119   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -0.5065   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -0.9798   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    1.2976    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    0.3770   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566   -0.3543    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1835    1.4126   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531    0.6813    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165    1.5648    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244   -0.4128    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164   -2.4917    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950   -1.9679   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221   -1.2605    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    0.0451   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -1.8610    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -0.5574   -2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733   -2.0579   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.6902   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917   -0.7975   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802    0.2700   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -1.0356    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    2.1005   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    0.7998    2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145    2.3712    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807    2.5999    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 34  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4144263

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
33
17
15
20
27
32
35
28
18
36
23
10
9
3
21
19
30
26
16
22
7
24
2
5
11
8
31
29
34
4
13
14
6
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.65
10 -0.15
11 -0.14
13 0.66
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 0.2
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.14
5 -0.14
6 0.29
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
3 1 2 13 anion
6 11 14 15 16 17 18 rings
6 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
003F3C8700000001

> <PUBCHEM_MMFF94_ENERGY>
45.434

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17632289052271621033
11046707 91 11169908386001835723
11089746 13 18335126562447692647
11405975 8 18411980265293688930
11769659 78 8646501712349306726
12251169 10 16443356347211282423
12507560 40 17459471053086459679
12596602 18 15068628209664269428
12670546 177 13901902349518374160
12892183 10 17385724656258627139
13103583 49 13407083552903754269
13544653 18 8358257051025702703
13675066 3 17967255281999389799
13705890 14 11167939177840696234
14123255 352 18412825785213244685
14123260 362 17775005687284317489
14178342 30 16877948252106574611
1420 369 8430313554326553785
14848178 5 9511195005637206124
15163728 17 18057908989597420668
15188451 53 15864359107650380705
15209294 21 18113330933735698462
15239154 128 18410011056878614148
15239191 94 11530480030091221301
15375462 189 12468640529693239222
15475509 84 17318713682974331240
17834072 32 18412825755385947841
17870717 6 12391515287117007025
18186145 218 18410293618603655786
193927 3 8502378874905184792
19784866 170 17095525033064281887
19862831 5 13686296872576272607
200 152 10015576203782032471
20112054 13 18040714774942901175
20281475 54 8214141875924471559
20645477 56 18335988588602391447
20832881 197 18116996581698336314
21033648 29 18187637003240861761
21065199 12 17458345183196688307
21503847 285 18408324371908850620
21713013 43 13326555360108840213
21864079 5 18270401564791296977
22646028 28 8430310247438800841
231179 274 18410291389193551002
23379529 103 11598852130078770957
23402539 116 17275101687275617962
23402655 69 15554170251430853939
23403322 49 9439401329018220721
23503958 8 8214149564158290783
235170 7 12967131588198444153
23557571 272 17988647462171382095
23559900 14 17775010038276807406
270888 7 18271807870244129881
27216 239 18334016095133648569
2838139 119 18131626820608446952
3472631 163 18200309919266719045
4259306 186 9511462212552776129
46194498 28 13398328197567098105
474 4 18335137643642748592
4921388 177 13901904540479274197
4990 188 13254792430142979266
5104073 3 18334851753687636770
633830 44 18410569587406010462
76465 3 11891336473752109673
90127 26 18334018289223795722
999808 66 14491845232657643368

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
10.71
1.84
1.28
0.94
0.6
0
6.05
1.09
0.62
0.08
-0.79
-0.13
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
764.828

> <PUBCHEM_SHAPE_VOLUME>
198.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$