27368
  -OEChem-10091913263D

 44 44  0     1  0  0  0  0  0999 V2000
    0.7374    0.4952   -0.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -0.7038    1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558   -0.1768    0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970    0.8583   -0.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1220    0.4136   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    2.2220    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232   -0.1236    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    0.3714   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240   -1.6351   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    0.0083   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    0.1095    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275    3.0994   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    1.8845   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781   -2.2676    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -0.7994   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281    0.0690    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -1.5791   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844   -0.7108    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461   -1.5349   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    1.0570   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    1.5003   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    0.2372   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    2.7591    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904    2.1157    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160    0.0975    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -1.1983    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463    0.0039   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    0.0903   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928   -1.9497   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103   -2.0715    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    2.6908   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    4.0916    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    3.2294   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548    2.2421   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    2.2132    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.3854   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -3.3492    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -1.8767    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515   -2.1323   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035   -0.8426   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470    0.6773    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550   -2.2217   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5783   -0.6812    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0456   -2.1433   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27368

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
347
253
232
751
29
679
17
369
45
184
146
516
280
446
350
243
14
495
622
265
594
165
540
655
233
55
317
41
49
716
353
156
230
629
467
128
264
385
46
421
63
19
194
535
359
283
262
7
170
278
3
80
67
26
363
683
303
531
724
48
33
213
435
354
396
76
684
279
182
158
440
207
289
270
62
186
22
697
28
60
422
4
768
72
9
485
593
746
53
460
219
15
5
681
77
10
700
426
527
16
8
306
50
88
577
259
74
636
325
11
263
468
127
455
507
21
93
334
734
276
32
52
404

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.14
11 0.66
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
3 -0.81
4 0.2
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 0.27
7 0.28
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
1 3 cation
6 10 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00006AE800000001

> <PUBCHEM_MMFF94_ENERGY>
35.7136

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410294718415938060
10912923 1 18273219690254589618
11045515 52 18114177562348609413
11089746 13 12179842840402629910
11128504 68 18334294292654790234
12107183 9 17761493591417100032
12236239 1 18409168809634018801
13073987 5 18408322155995856960
13167823 11 18410854313883876002
13288520 33 18273497892471514735
13533116 47 18407760339940221034
13583140 156 17416947462230147024
13675066 3 13542465375484910970
14251764 30 18337955718247779731
14347332 77 18410570652415130478
15348495 7 13470399002824435430
17349148 13 18113903736644887722
17492 89 18269276777202038302
17834072 33 18410576180554946700
17844677 252 18409737227281560380
17857418 61 18342731906152886570
1813 80 18341063994469031909
18927931 339 18340773658763662839
19377110 9 18342734135625548352
19489759 90 13190333591097895773
19784866 140 18261105275471904043
200 152 18333449859034405953
20300324 65 18410293605544719601
20645477 70 18260551091990124690
21426921 1 18341049619076581893
220451 1 18201445799970428586
22950370 63 18272652376324355419
23402539 116 18408040710656545389
23522609 53 17985295025111405745
23557571 272 18060427897358434957
23559900 14 18116434937055984312
2838139 119 13479397410328750319
34797466 226 16081380664984951150
351380 3 18131069355006171422
4214541 1 18338798897283558384
4325135 7 18341614849704746740
5104073 3 18339922611300019992
559249 180 18193833748080738794
7495541 125 17774998007982986944
7970288 3 18268706285444768407

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
14.54
2.45
1.05
15.06
1.27
-0.06
-4.99
-1.34
-0.1
-0.1
-0.79
-0.27
-1.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.672

> <PUBCHEM_SHAPE_VOLUME>
222.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$