68136593
  -OEChem-04242420193D

 31 31  0     0  0  0  0  0  0999 V2000
    3.0816    1.8375   -0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.4334    0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936   -1.6046    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189   -0.1562    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -2.4808   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087    0.2227    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479   -3.9305   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327    0.8212    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888    0.7840   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726    0.0181    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330    1.1409   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168    0.3749    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970    0.9363   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    0.6239    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    1.8461   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -1.7102    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -1.9989    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -2.1115   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -2.4337   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -4.0203    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -4.3439    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822   -4.5393   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    1.8407   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    0.9446   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184   -0.4036    2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    1.5764   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890    0.2189    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435    1.2145   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    2.8710   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.2040   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    1.5211    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  3  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68136593

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.71
15 0.28
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.14
4 -0.17
6 0.03
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
040FAE9100000001

> <PUBCHEM_MMFF94_ENERGY>
37.5568

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410854322162600422
10608611 8 17968934185026788581
107287 299 18335985272707933299
10922049 32 18408891754099631910
11543360 7 15410612644356985448
12119455 92 18334007311276928536
12138202 78 18121216476516566655
12500047 106 18268988868548642080
12759256 9 18196368109112875019
13296909 8 14562797855441051061
15219456 202 18113900408039796105
15279307 12 17988350499700974775
15309172 13 18410578417584295344
15502722 9 18339924788342042727
15775835 57 18409728499464864252
16945 1 18268432334611618691
1741750 31 18270398438007424992
17539 30 17694775620712072886
1813 80 17125934079935371783
18175812 5 17894349964580628221
18186145 218 18343589550981637276
18380122 1 18113631070809332657
18915476 22 18265048042548685039
19786989 88 18410290272845075419
201361 129 18129393600469473121
204376 136 18411701014713859408
20645477 56 18265334087571610548
20645477 70 18335975359633458751
20671657 53 17693095163080871815
20711985 344 17764292239151827658
21499 59 18412823598874359509
21524375 3 18262236736991895896
22079108 93 17987522679087678209
2255824 54 18128257779014441063
23557571 272 17386584461730344581
23558518 356 17613994514720821320
25 1 18342739619713521336
2748010 2 18337405923288257010
3729539 64 18122936165086522774
458136 41 18341061739236635195
4663303 62 18264775346284874943
474229 33 18265899236374058323
6049 1 17752783329042459845
621550 34 18334303028876713673
633830 44 17988096516372004052
69090 78 18336825411297653192
7364860 26 18195809570164485847
77492 1 17417805081241783553
81228 2 17617647095994368658
81539 233 18408603625954959238
8272917 22 18198063586592486221
9925002 15 17540546037940591485

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.83
2.97
1.03
1.38
4.22
0.02
-5.79
-0.16
2.76
0.71
-0.88
-0.04
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.408

> <PUBCHEM_SHAPE_VOLUME>
173.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$