69650846
  -OEChem-04252422503D

 33 34  0     0  0  0  0  0  0999 V2000
   -1.1599    1.6690    0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -2.7743    0.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    0.0391   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    0.4701   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -1.3667    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    0.1919   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    1.1513    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    1.2764    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743   -1.8136   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648    0.5950   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    1.5546    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    0.7549    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -0.5657    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    1.1552   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   -1.4860    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3131    0.2347   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893   -1.0859   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940    0.0657   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    0.7596    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596   -1.3871    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -2.0891   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346   -0.3357   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    1.3723    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404   -2.8165    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916   -1.1334    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -1.8426   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    0.3846   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    2.0842    2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -0.8860    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024    2.1825   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977    0.5463   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -1.7982   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -2.8764    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  2  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69650846

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
21
19
13
25
3
36
29
22
32
23
7
5
35
28
27
15
26
33
6
20
2
34
39
18
4
14
24
38
17
30
37
31
40
16
12
11
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.17
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
2 -0.53
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.14
6 -0.15
7 -0.15
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 9 hydrophobe
6 12 13 14 15 16 17 rings
6 4 6 7 8 10 11 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>
3

> <PUBCHEM_CONFORMER_ID>
0426C99E00000001

> <PUBCHEM_MMFF94_ENERGY>
48.8651

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18201999898122885936
10759866 29 18191316077032740548
10803635 8 17968088664658151286
11046707 91 18410295787614601982
11458722 379 18333449824379703987
11543360 7 17895766200319596404
11796584 16 18335419032920761770
12363563 72 18059583493971373340
124424 183 18272367559678556668
12500047 106 18334570205606843157
12507557 5 13110957617732790163
12555020 224 18336255782913108703
12596602 18 14405175158497065462
12633257 1 17059787726780384463
12644460 14 16988554767196395328
12892183 10 12463575075450713268
13288520 33 18340769247942811588
13296908 3 18269836574501413793
13897977 58 10159689201186950223
14115302 16 18259989292470455021
14251764 30 17244166013481225787
14252887 29 16558756676847043100
14341114 328 13110953258546647858
15188451 53 15625923375142067485
15209294 21 12967129393754628284
15352361 1 18341332210813172902
17834072 32 9583253720503336131
17870717 6 18333736788435154887
18186145 218 14346085251804506796
18222031 100 17275387603712885844
193927 3 18271818886876980862
19862831 5 16587743152701916564
200 152 17060335241117027909
20281475 54 18339932596502942001
20374829 77 18411133615116258156
20403669 9 18272094885295830294
20645477 70 17917989507543452684
21065201 7 18261099799145950017
21652331 79 10159693594843886250
21682296 61 17202212798719304798
221490 88 18264494064539423240
231179 274 10881399833661647172
23227448 37 8502072064000654698
23402539 116 18341608166720193149
23402655 69 13840258182714876525
23403322 49 18411982468337176295
23559900 14 18409722985027770480
26918003 58 18130786728846193948
27216 239 10159702395706337223
3004659 81 18187645778570781714
316301 35 18268988863726563338
465052 167 18060139864309152254
4921388 177 16805614706398558739
5104073 3 17917714612366884760
559249 180 18263922150788859943
5718773 13 18201429329087925391
633830 44 15574723503671651372
76465 3 18202275935502091087
8809292 202 18411139155961712649
90316 7 14189315763024744915
9709674 26 18267015249191897267

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
10.47
2.08
1.03
7.3
0.98
0.02
6.55
1.32
-0.33
-0.58
0.03
-0.16
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.205

> <PUBCHEM_SHAPE_VOLUME>
189.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$