3016598
 OpenBabel05082101313D

 39 38  0  0  0  0  0  0  0  0999 V2000
    1.4764    0.3257    1.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -0.4541   -0.9002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    0.0301   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    1.5272    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -0.9469    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -0.4687   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -0.0076    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    2.4845   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    2.1812    1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -0.9881    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -2.3870    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   -0.6111   -2.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -0.5588   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -0.1263    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    1.5279   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -0.5863    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    0.1968   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -1.4694   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797    2.2306   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    3.5127   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    2.4853   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    1.5699    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    3.1482    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    2.3712    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721    0.0044    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787   -1.4311    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271   -1.6152    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -2.8793   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -2.4244    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -2.9856    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    0.2098   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969   -0.6159   -3.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -1.5639   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -0.7128   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -1.5997   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    0.0659   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    0.9365    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -0.7813    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777   -0.2334    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 34  1  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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  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
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3016598

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
6
7
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
13 0.3
2 -0.73
3 0.06
34 0.37
7 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 donor
3 4 8 9 hydrophobe
3 5 10 11 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
002E079600000002

>  <PUBCHEM_MMFF94_ENERGY>
60.1419

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.846

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8621008483182178369
12932764 1 17775289331420141686
13024252 1 12829495843577294495
13380536 261 17832105413263128951
14817 1 15946472903212189509
15279308 128 18188197793094505255
16945 1 17985577526748056963
17844478 74 18130802147963208202
187816 3 18189031188305827007
19837323 101 18262798437146841572
21524375 3 17622449341951824824
22344851 262 17346041194194963531
23402539 116 18410567392535147838
23419403 2 17977648037914498769
23526113 38 17973974496609664653
3250762 1 17194918560901565167
430814 3 17761224219109921384
5084963 1 17906454320550380789
54338 74 18189354461978121489
68250623 7 17766848225750078431
68419 9 17621280604119734559
81228 2 18264791924642119666

>  <PUBCHEM_SHAPE_MULTIPOLES>
277.26
4.07
2.24
1.74
4.28
0.94
-0.53
-1.32
-0.08
-1.25
0.55
-0.87
-0.02
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
520.98

>  <PUBCHEM_SHAPE_VOLUME>
172.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
