67334016
  -OEChem-04242416193D

 34 36  0     0  0  0  0  0  0999 V2000
   -3.7434    0.8593   -0.8106 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007   -0.9910   -0.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8269   -1.2842    0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165   -0.0641    0.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -1.1607    0.2307 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -0.4252    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180    0.4045   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    0.9530    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -1.4778    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -0.6684   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    0.9981    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -0.1476    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    2.1764    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197   -0.1084    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    1.0877   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    2.2423   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -0.7660   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584   -1.6280   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.8337    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    0.4620    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    1.3251   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    0.6191   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    1.9398    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    0.7181    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -2.4153    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -1.7031    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -0.2980   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -1.5780   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -1.0694    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    3.0671    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    3.1656   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143   -1.5237   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871   -2.6794   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5854   -1.8796    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 34  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67334016

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
22
30
27
24
15
23
26
34
31
10
33
2
36
9
21
29
19
25
37
20
35
39
32
8
38
17
7
6
1
28
14
11
4
18
12
5
16
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.28
11 -0.14
12 -0.15
13 -0.15
14 0.23
15 0.04
16 -0.15
17 0.2
18 0.46
2 -0.56
29 0.15
3 -0.68
30 0.15
31 0.15
34 0.4
4 -0.81
5 -0.57
6 0.27
7 0.27
8 0.41
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
04036F8000000003

> <PUBCHEM_MMFF94_ENERGY>
33.0257

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.668

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18260269659045091812
11128504 68 17168147848919017022
11543360 7 15213012774125707249
12032990 46 18410849988793728345
12236239 1 17531242825598257250
122479 349 8286192851612799664
12251169 10 11599714078480069184
12363563 72 18272655640657807812
12633257 1 16056876965758756790
12892183 10 15267350608267945058
12969540 114 12829485969748246107
13675066 3 15913612756854510761
13862211 1 18410567414411222643
14123255 352 9007057971997628943
1420 369 18272368689334180639
14251757 5 16879086323935131235
14251764 30 18041853929768082107
14252887 29 17632571665345788002
14386348 63 17917709076623427478
14528608 73 13695583377886332003
14576447 43 18114181909187269642
15342816 4 18408322177285888588
16752209 62 18187074027511784184
17804303 29 18413385445422320297
17870717 6 18340210678518480868
1813 80 18412833507554140349
18186145 218 14634874128365796800
19141452 34 17774718762005067263
193927 3 18202007641737748623
19784866 140 18113051640998032907
19862831 5 17240484684920037072
200 152 18040434373871369442
20281475 54 18341335517637193776
20374829 77 18411978044373005967
20388580 30 18261677072593984837
20403669 9 18343022198375637790
20432913 95 16486967380409339060
20645477 70 18272368711088312600
20871999 31 18040433278702402725
21267235 1 18407762547410960371
22182313 1 18118095152411711245
22950370 63 18335707160875238313
231179 274 12901555628744901676
23175994 123 17632290177537384377
23402539 116 18260260811449066996
23403322 49 18412542080926883398
23557571 272 18342462499712043796
23559900 14 18410284809974079848
2838139 119 12324231797856839959
3004659 81 18113334202654236078
3082319 5 17676212338498723844
328317 168 8286206033020255971
4028521 119 12685092570649174406
4325135 7 18410855508370107092
465052 167 18341619277768867847
474 4 7925914781101354551
5104073 3 18059566950158250808
5352402 22 17131837560001981622
56616090 284 17967818262186264227
59682541 52 14635130318501011851
59755656 215 18410006612284204463
7808743 9 9366761011045134354
8863177 126 17825399737223585555

> <PUBCHEM_SHAPE_MULTIPOLES>
352.58
11.27
1.93
1.15
0.09
0.58
0.17
-7.85
1.49
1.2
0.06
-1.15
-0.07
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
738.845

> <PUBCHEM_SHAPE_VOLUME>
201.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$