5018391
 OpenBabel05082101313D

 32 33  0  0  1  0  0  0  0  0999 V2000
    0.7159   -2.0310    0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -1.9057    0.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    0.1785   -0.4943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3587   -1.0640    0.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3844    1.5104   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    0.0426   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580   -1.6185   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    2.6505   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    2.4814    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    1.0568    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -1.3879    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -0.5841   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.1662    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3266    0.8371    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124    0.0947   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -0.9141    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    1.5372    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    1.7186   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -2.5232   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -1.9452   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461    3.6136   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    2.6843   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    2.8859    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    3.0786   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    0.8749    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033    0.2586   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   -1.0660   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.2803    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -1.0505    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674    0.4191   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963    1.7513    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881    1.1098    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  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 15  1  6  0  0  0
  4  7  1  0  0  0  0
  4 16  1  1  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5018391

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
20
12
6
18
4
22
2
19
8
15
23
24
9
3
21
14
5
13
17
7
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 -0.29
11 0.71
2 -0.57
25 0.15
3 0.14
4 0.28
6 -0.12
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
5 1 3 4 6 11 rings
6 3 5 6 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
004C93170000000B

>  <PUBCHEM_MMFF94_ENERGY>
19.1166

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.382

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18260827146011180848
10465860 228 18411986892164203201
10967382 1 18410290336990003460
10980938 120 18410013273160944585
11086676 242 18336549291823407473
11471102 20 18409162199747928719
12491281 212 18121501520626989481
13140716 1 18409442617983869378
14178342 30 18124018281199612731
14790565 3 18264499549493079612
15442244 35 18413107247415777707
15490181 8 17903637732684776158
15501101 241 18187082858070026743
15775835 57 18200883988573698513
161256 15 18409446955937410596
16945 1 18336818809732550212
17357990 137 17773624679173287659
193761 8 18266168449192745580
20671657 1 18339647857303418773
20871998 184 17910383992562176190
21130352 189 18336826394771310831
21501502 16 18340199820925831591
21524375 3 17838622514822866301
21665062 11 18338812155890052841
22094290 62 18413110563177873105
2334 1 18266171919099000894
23557571 272 14333129711069268243
23559900 14 17980213195255760828
23598291 2 18201992257349875079
25 1 18263365956982447692
2748010 2 18193540195576695236
305870 269 18266742574339613777
3071541 12 18339082717296562500
4175511 71 18339649936167719335
54173680 148 17328582817682860514
63268167 104 18411133675535944193
7364860 26 18342458174943681734
7832392 63 18342176708567494159
81228 2 17906178356264481474
84936 182 17986670587245803697

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.24
2.74
0.77
5.1
0.66
0.03
0.58
-1.08
-1.85
0.07
0.3
0.02
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
568.196

>  <PUBCHEM_SHAPE_VOLUME>
160.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
