5316291
  -OEChem-04262422453D

 33 35  0     0  0  0  0  0  0999 V2000
    1.2342    2.6764    0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818   -0.9286    0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057   -2.7499    0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    0.4144    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    0.9125   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    1.3204    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    2.2405   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698    0.1012   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    3.1842   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384   -0.9583   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    0.8659    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -1.4108    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955   -0.4994    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905   -0.1519    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -0.4085   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549   -0.9187    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727   -1.1753   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961   -1.4303    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331   -1.0837   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613    2.6876   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    3.5386   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    4.0598    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550   -1.6946   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345    1.5792    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801    0.2392    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332   -0.2191   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401   -1.1177    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3940   -1.5740   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -2.0275    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585   -2.8887    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543   -0.1180   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -1.7969   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226   -1.4684   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5316291

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.36
20 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
4 0.03
5 -0.06
6 0.08
7 -0.29
8 0.03
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
6 1 4 5 6 7 9 rings
6 4 6 10 11 12 13 rings
6 8 14 15 16 17 18 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00511EC300000001

> <PUBCHEM_MMFF94_ENERGY>
72.3128

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266174113990579000
11543360 7 15646775604240659422
11578080 2 17487586785353932857
11582403 64 16025000088625808829
12032990 46 18410857646651617848
12236239 1 17775005734808733835
12363563 72 18334577940557827275
12553582 1 18410289203087248691
12596599 1 17917161597058115879
12788726 201 18046335345472643633
13009979 54 17774448299303241843
13140716 1 18194678404849187394
13533116 47 18126566962997834003
13544653 18 18334296439795657366
13583140 156 14189284920569173111
13862211 1 18410569579169691906
14767858 380 18262533580152772596
14787075 74 18187373146683976178
15375462 189 18201719556853965851
15527383 91 18411710885002503521
16945 1 18337951289434500496
17357779 13 18261943103020981165
1813 80 18272104789374104252
18222031 100 18343011216128242679
200 152 18272081721589988631
20028762 73 17987514978048877727
20645477 70 18118108389595148437
21029758 27 18409172112221367460
21041028 32 18340497715816001977
21267235 1 18412552019755818207
221490 88 18118969332574355635
22182313 1 18265591299903701764
2255824 54 18195813092058865109
23402539 116 18336263457708254634
23419403 2 14572296527787733825
23557571 272 18127976308664636868
23559900 14 18335411413574951641
23598291 2 18058731432858219997
23622692 88 18200607899744524609
2748010 2 18339342090377167508
2871803 45 18335414656048218422
34934 24 18192430771238214065
3737641 26 18127987312424148854
458136 41 17685791502685491709
5104073 3 18197208162594033922
77492 1 17702672214796798725
7970288 3 18411415111579478742
81228 2 18118676626311153793
83771 10 18412826884614037705
9709674 26 17908979907597178430

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
8.47
2.73
0.98
0.36
1.8
-0.04
-6.2
-0.37
1.08
-0.17
-0.86
-0.21
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.652

> <PUBCHEM_SHAPE_VOLUME>
200.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$