5354897
 OpenBabel05082101313D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -5.4783    0.6676    0.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    0.2611    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    0.0274    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044    1.5957   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -0.8941   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    1.1113    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -1.2747    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -0.4090   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    0.8932   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   -1.4931    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -0.6365   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    0.2640    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645   -0.1130   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    0.3170    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    1.6841   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    1.6773   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    2.4592    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -1.8090    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -0.6353   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248   -1.1159   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    2.1418    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257   -2.1506    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952    1.7660   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -2.5150   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -1.6274   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578    1.2629    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7544   -1.1361   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5354897

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.18
12 -0.14
13 0.5
2 0.14
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.06
3 -0.14
6 -0.15
7 -0.15
8 0.03
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 4 5 hydrophobe
6 3 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051B59100000002

>  <PUBCHEM_MMFF94_ENERGY>
35.238

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334859424140296588
11062470 55 18410291419485142931
11401426 45 18272927236940627922
11471102 20 18411134744850945076
13081056 2 18334856108383573645
13760787 5 18334847329480879246
14123238 8 11891336447924270539
14325111 11 18410291458266501074
14911166 2 18411425011958143606
14943859 89 18343020020974632251
14993402 34 17417813967159938333
15196674 1 18410574032480740779
17834072 33 18202279247296279759
18186145 218 18040989670325100630
20645477 70 18343022155573768494
21267235 1 18340214007055110602
212847 35 18343581854389654608
23402539 116 15985098592472912993
23402655 69 18343294835105907045
23557571 272 16588303826528367455
23559900 14 18201155559740888016
293599 30 18338518646362081588
366044 4 18411135857126499770
4047638 21 18187083970825271672
42788 4 18410573985700064321
449060 50 18333450950156552823
449060 62 18411418418951138082
4990 188 17917717898069567758
5104073 3 18336826489076118899
522135 26 18410012130936968750
53655031 270 18342457015054650529
633830 44 18334571373568980822

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
9.3
1.42
0.64
7.9
0.01
0
-1.86
-0.28
-1.04
-0.04
-0.1
0
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
534.633

>  <PUBCHEM_SHAPE_VOLUME>
153.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
