527143
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
    3.5788   -0.0179   -0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -0.3146   -0.7583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1666   -1.5583   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    0.6967   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -1.2221    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204    0.0065    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    0.2994    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286    0.8564   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546    0.2262    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -0.2359    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    1.2636    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -0.6146   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721   -2.2947    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -2.0467   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    0.3566   -2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    1.6759   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274   -1.0837    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -2.0867    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    1.7198   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402    1.1420    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380    0.3081    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -0.6116    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    0.2531    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -1.3111    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    1.6728    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    1.7149    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415   -0.3933   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
527143

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
4
2
7
10
6
5
12
11
3
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.42
11 -0.3
19 0.15
2 0.14
25 0.15
26 0.15
27 0.4
4 0.14
5 0.14
6 -0.28
7 -0.28
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 11 hydrophobe
6 2 3 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00080B2700000004

>  <PUBCHEM_MMFF94_ENERGY>
13.6164

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18040157314184381575
10857977 72 17676199182660461869
12897270 3 7853581222445146538
12932764 1 18187632627048423784
13024252 1 13479127956500653406
14128692 85 14057014840089393291
14993402 34 17748824146231298119
15310529 11 17458335313177134730
15775835 57 18409166606184115827
16945 1 18334003995393188966
18511873 20 17846499235740661616
19422 9 16515963666634038280
20645464 45 18128232645302999272
20653085 51 16271921666143442960
21028194 46 15769775792523060071
21501502 16 18055347191712628316
23235685 24 18201998815537686041
369184 2 13542457717637414854
5084963 1 17274245262233091641
57812782 119 10807938158884928610
68250623 7 16809012287148094439

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.36
1.26
1.22
0.82
0.25
0.15
-0.19
-1.06
-0.19
-0.04
-0.05
-0.28
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.116

>  <PUBCHEM_SHAPE_VOLUME>
130.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
