184688
  -OEChem-04252409273D

 42 42  0     1  0  0  0  0  0999 V2000
   -0.0272   -0.9201    0.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -0.7594    2.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    2.8120    0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    1.8934    0.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    0.0436   -0.1973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8961   -0.3217   -1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -1.1423    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718    1.3740    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178   -0.5470   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292   -1.0113    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191    2.5580   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3211   -0.9764   -1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -0.7972    1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -0.7105    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436    0.5168   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -1.8908   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.5666   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -1.8408   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344   -0.6122   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    1.7653    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437    0.1901   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357   -1.2361   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    0.4515   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -1.2871    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -2.0548    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893    1.6160    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    1.2771    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376    0.3698    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1143   -1.3243    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626   -0.1303    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104   -1.9029    2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    2.4765   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    2.6446   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    3.4868    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4940   -0.2141   -2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2579   -1.1279   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0637   -1.9155   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233   -2.8511    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    1.5063   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   -2.7587   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088   -0.5740   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    3.6482    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
184688

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
398
21
282
17
317
551
11
605
48
216
83
137
645
615
94
724
89
690
460
3
555
566
147
61
173
522
82
523
249
72
762
666
70
629
356
112
738
573
528
257
233
410
35
624
101
81
697
139
23
512
374
45
590
118
227
31
78
716
479
664
80
62
722
312
5
476
508
206
2
13
143
770
474
30
275
554
255
221
354
15
705
269
579
10
74
20
766
6
69
298
338
46
491
29
109
327
444
12
202
86
138
34
557
709
149
56
103
594
38
183
159
540
611
4
59
399
52
311
350
537
730
16
688
571
36
22
273
73
155
84
333
757
401
24
642
493
247
358
395
280
328
363
65
637
326
158
314
646
510

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.28
13 0.63
14 0.09
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.63
3 -0.65
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 20 anion
5 5 6 7 8 9 hydrophobe
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0002D17000000001

> <PUBCHEM_MMFF94_ENERGY>
48.1712

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.661

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16950287329578908351
10764073 3 17903880450657687712
116883 192 17764603014643182702
12730499 353 18186808010523824651
13675066 3 11527951166749443411
13965767 371 14346068789221592238
14528608 73 17968086535151016031
14863182 85 15482400785147287406
15210252 30 16877666772597461836
15885798 251 13901911128885584443
1813 80 14333129702147089715
18186145 218 17676502626553257658
19784866 240 16845581893833308695
20626108 58 18059008355217790350
20645477 70 18271807955546733733
20775438 99 17697287944942337903
21864079 5 17896603886440804913
221357 26 18411140221145400189
23557571 272 17917129659707326185
2871803 45 18333728039861287253
3060560 45 18410571799340768910
4028521 119 17822012016921758023
46194498 28 18272655666137397012
5281201 14 18272089383442314685
6786 2 11336091030261680936
9709674 26 18410576218809063481

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
10.97
2.37
1.62
12.5
1.68
-0.38
-2.59
6.79
-0.81
0.06
-0.48
-0.61
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
785.914

> <PUBCHEM_SHAPE_VOLUME>
226.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$