82493
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -0.1949    0.7786   -0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305    1.8022    1.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -0.3735    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396   -1.3780   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -0.9333    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897   -0.9193   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691   -1.3421   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999   -0.5336    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    0.2660   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -0.1724   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -1.9151    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    1.7934    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    2.9270   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -0.0785    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -1.6375   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658   -2.3057    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -1.8340    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -0.2808    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322   -1.7530   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -2.1397   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598   -0.3346    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766    0.3678    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417   -1.3467    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177    0.3961   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446    1.2137   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426    0.1006   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -0.4739   -2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    0.0930   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    0.6936   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103   -2.7696    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -1.1642    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836   -2.2623   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    3.3963   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.5721   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    3.6707   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
82493

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
13 0.06
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 6 8 9 hydrophobe
3 7 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001423D00000002

>  <PUBCHEM_MMFF94_ENERGY>
29.1178

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17981037836500084884
10130415 120 18335988571042804939
12423570 1 15755896618685876998
12725867 57 18339629097113045044
14120999 15 18335432226843848452
14181834 199 17916290796459116164
14817 1 15611832334499240256
15490181 8 17688305003029277338
161256 15 18336262431195240093
16945 1 18337673143014986381
17775402 16 18334585624386234230
18410436 195 18201718427250998312
20233049 118 17971176050649352373
20361792 2 18343301431447907319
20653085 51 15575298500818713118
20708731 107 18265905824484293839
20711985 327 17988918959717498290
20711985 344 17978779121651688872
207724 885 18343027666259259315
21041028 32 18340780260302717009
21061003 4 18341051826515523395
21130352 189 18339631283261896295
21296965 67 18338802216902940074
21524375 3 17398099942717649617
22802520 49 18113617897970744621
228727 97 18117015311765487470
23402539 116 18269269071935718198
23419403 2 15588425458341692706
23526113 38 18040727990562825554
23552423 10 18196656421983183735
23557571 272 17986396590497881038
2748010 2 18264467555938085597
305870 269 17912920870561095177
3250762 1 17756161324599254066
7364860 26 18200591543807168395
74978 22 18342454876694057239
81228 2 17981050717143766736

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.53
2.54
1.23
1.88
2.13
0.03
-2.81
0.44
-1.44
-0.01
0.11
0.21
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
479.681

>  <PUBCHEM_SHAPE_VOLUME>
160

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
