58975917
  -OEChem-04192420043D

 31 32  0     0  0  0  0  0  0999 V2000
   -1.3944    2.3340   -0.0542 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1057    2.8074    1.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    3.1125   -0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    2.3087   -0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    0.3022   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -1.0666   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    0.6639   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938   -1.6557   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -2.0333   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -0.3097   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -2.6962   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -1.4285   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165    1.2687    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -0.4548    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    0.8912    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -3.1869    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415   -0.8566    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107   -3.0889   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964   -0.0510   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   -2.3014   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -3.5485   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -2.4788   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    2.3309    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    1.6575    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426   -3.6298    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -3.9477    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833   -2.3657    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240   -1.0738    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290   -1.7465   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941   -0.0639   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    2.8448    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58975917

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 -0.14
15 -0.15
17 0.14
18 0.15
19 0.15
2 -0.68
22 0.15
23 0.15
24 0.15
3 -0.65
31 0.5
4 -0.65
7 -0.01
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0383E6AD00000002

> <PUBCHEM_MMFF94_ENERGY>
41.0396

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18197469915503207026
10411042 1 18265895946123531134
108231 29 17973162013104101178
10967382 1 18051128095077222236
11578080 2 17058624456637244331
12032990 46 18192432085277102086
12553582 1 18051693540417750838
12730499 353 17398951579447063205
13140716 1 18412265072695029347
13380535 76 18125715699624951678
14178342 30 18263906788387343778
14790565 3 17183635827865694277
15042514 8 18336548226645449434
15309172 13 17979079275441669952
16945 1 18410853218382281606
19591789 44 17690284811191276462
20510252 161 18341609365010287298
20645477 70 17326597602590293007
21029758 27 18120380014434884374
21041028 32 18265060313144032155
21160774 45 18335976454987464453
21296965 67 18194117640796859407
21501502 16 18408605877145439852
21524375 3 17909539567362875847
2334 1 18195525011311443054
23402539 116 18270103648494713119
23419403 2 17038320939174592492
23526113 38 17463402064363388147
23557571 272 18343025484410455494
23558518 356 18261114101608526648
23559900 14 17984985891832348118
23598291 2 17121993881623105847
2748010 2 18268698583892231534
3071541 236 18265037042668110307
3071541 250 18048323541346354639
3091708 16 9132157114965984099
352729 6 18341048514895011926
5104073 3 18340479003239281098
54173680 148 18410009918749411830
7364860 26 17475515456964851847
81228 2 18411143523785366043
9709674 26 18271804571545456478

> <PUBCHEM_SHAPE_MULTIPOLES>
336.09
5.49
3.9
0.82
3.96
2.01
0.15
-3.92
0.55
-3.61
0.28
-0.31
0.2
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.614

> <PUBCHEM_SHAPE_VOLUME>
190.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$