6623186
  -OEChem-04192406353D

 32 34  0     0  0  0  0  0  0999 V2000
    1.4830    1.0498   -1.8193 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -2.7384   -0.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -1.4411    0.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -1.7045   -0.4249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7521    0.7763    0.8124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -0.6433   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    0.6256   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -0.4953    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683    0.7599   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422   -0.9391   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467    0.0274   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730   -1.7041   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    1.5907   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633    1.2968   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919   -0.6707    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    1.8306    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877   -0.2941    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    0.4016    1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    1.6529    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1119    0.6190    1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -1.9319    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -2.6316   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    2.5781   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    2.0719   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -1.6412    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592    2.8182   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    0.2587    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065    2.4903    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382    1.6963    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0894    0.1769    2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6638   -0.0375    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847    1.6029    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6623186

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.2
10 -0.15
11 0.09
12 0.54
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.54
18 -0.15
19 -0.15
2 -0.57
20 0.3
21 0.15
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.57
4 -0.55
5 -0.73
6 0.12
7 0.1
8 0.09
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_CONFORMER_ID>
00650FD200000001

> <PUBCHEM_MMFF94_ENERGY>
75.1325

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.535

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13830125113612626929
10670039 82 14045756906030568787
11132069 177 18334574642386934327
114674 6 18115874005378957618
11796584 16 14634860951395460257
11961588 58 12895059752375646256
12035758 1 18269818849915610906
12251169 10 18187071889150852812
12363563 72 16515685528604700292
12507560 40 18338794503136323972
12633257 1 18337662096628217824
12644460 14 17241063092308010244
12670546 177 10159700188024887385
12892183 10 18272094898496840361
13140716 1 17973724967483890620
13533116 47 18270690753544965587
13675066 3 18187369805362748861
14178342 30 18265334087081000255
14251751 18 14490476434489587321
14252887 29 18186523180786791170
14341114 176 18259981553134306720
14341114 328 17988923400639816673
15209294 21 18202562912484791033
15210252 30 14117798037622771338
15342168 16 18202281437244375248
15475509 84 17913774911986592736
15536298 74 18411706456537845383
15788980 27 16515680061743912863
15885798 251 17313107445241293765
16752209 62 9583258122781102039
16945 1 18337940239021517158
17349148 13 17968095360802179743
1813 80 16877952628793929973
19784866 240 14418128487397524952
1979834 28 18337966627221617963
19862831 5 10447933888085289836
20388580 30 11458422431858663274
20871999 31 9727367873692001018
21069387 34 12685091440962064008
21452121 103 18340485577905516267
21501925 9 17894345592277508397
21637258 2 14924487673413651696
21756936 100 17698711834328617128
21859007 373 17532642448541232237
22182313 1 18042677317451941621
22854114 59 18341609334581499584
23559900 14 18188785962879825631
2748010 2 18117265961587484822
29717793 49 11530763747673974043
3472631 163 16988556948359468273
34797466 226 16845583045438217397
350125 39 18340211791294831406
394222 165 17099204205287792396
4072396 5 18333170570586549733
427121 178 18273216421810915750
465052 167 17240207650570174072
49207404 50 18409729564695771090
5104073 3 18411428289303307035
5283268 108 17968382255716732460
5374978 207 18259707791739686641
58807428 26 18261107486916136715
633830 44 17060062506187566925
6442390 28 18199749309727608486
7064713 232 18341890835380975939
960060 61 9655575227269542626
9841814 1 16877952645578426436

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
10.39
2.04
1.4
11.47
0.63
0.12
-1.47
6.79
-1.4
-0.41
-0.66
-0.4
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.655

> <PUBCHEM_SHAPE_VOLUME>
215.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$