133191
  -OEChem-04242421233D

 37 38  0     0  0  0  0  0  0999 V2000
    3.3699   -2.4739    0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    2.2129   -0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382    0.0380    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -0.1270    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974    0.9769    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    0.5209   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -1.3844    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    0.9771   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -0.4318   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -1.5379    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    0.8236   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -0.5940   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    0.4049    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4092    0.2488    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689   -0.8645   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    1.2124    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550   -1.0141   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6214    1.0627    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812   -0.0506   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382   -0.9124    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    2.0201    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1898    0.9537    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    0.6605    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690   -0.1270   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    0.4889   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9199    1.5477   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -2.5217    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    1.6969   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944   -1.6178   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311    1.4182    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009   -2.4730   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    2.8532   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -1.6291   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180    2.0864    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7917   -1.8780   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2650    1.8128    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2604   -0.1666   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2  8  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  3  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133191

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
10 -0.15
11 -0.15
12 -0.18
13 -0.18
14 0.03
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.45
32 0.45
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.14
7 0.08
8 0.08
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
3 3 5 6 hydrophobe
6 14 15 16 17 18 19 rings
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0002084700000002

> <PUBCHEM_MMFF94_ENERGY>
62.2469

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18410576184174713192
10366900 7 18113340825035026721
10595046 47 18341330072045741749
10688039 33 17385720266475581716
10912923 1 18342738486279907891
10937287 8 17104267542038349060
11287383 113 16630244796169390328
11796584 16 15626227918403923398
12107183 9 17692254036985648041
12236239 1 18131069333536291103
12596602 18 17704071819546398329
12916748 109 17346884450619535201
13073987 5 18411700950874945211
13167823 11 18413106152521111039
13533116 47 18338234860329177042
14251764 18 18335697252781331992
14341114 176 18411705348731519443
14528608 73 18413389860226402181
15250474 111 18270948112238871623
15788980 27 16200431364476704877
17834072 33 18413107264616693991
17844677 252 18340774719757604809
18681886 176 17917708037083047162
200 152 18343018891904499259
20645477 70 18335983056347235046
21033648 29 17022888082635504949
21054139 6 18341322401002692519
21065198 48 18341895143744623475
21267235 1 18341339954675897111
21641784 216 17531542979166862412
21709351 56 18410570699902741213
220451 1 18341618101084666739
22224240 67 18335974355513023008
2297311 6 17060345119742086865
23402539 116 18060697299598476789
23402655 69 18412544305931062791
23536379 177 16988567896230663748
23557571 272 15267071306829549329
23559900 14 18338513157436010569
239999 70 18060706100202607820
26918003 58 17821731641646533913
2916195 48 17774712164681904808
300161 21 18341888576681566479
335352 9 18407762543527553838
34797466 226 16988564640508530681
3545911 37 18410294713651309859
4072396 5 18260537932109589986
4073 2 18040442117914163275
4214541 1 18412825759981420077
42630746 31 18409165506962683574
4340502 62 15936408949093023600
474 4 18260551155538550977
5104073 3 18411137996505374267
542803 24 17894914031563124149
59755656 215 18059866038721943550
67856867 119 18341045328398952593
7495541 125 17561077055536701755
77779 3 18411700976713281411
8272917 22 18411141299029489942
9971528 1 18261112937360997270

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
14.81
1.7
0.88
10.77
0.31
-0.04
-2.21
-0.06
-1.07
0.16
-0.61
-0.11
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.637

> <PUBCHEM_SHAPE_VOLUME>
211.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$