174490
 OpenBabel05082101313D

 40 41  0  0  1  0  0  0  0  0999 V2000
   -1.0979   -0.1544   -0.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -1.9800   -0.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -0.0355   -0.8452 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6833    0.8660    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -0.3610    1.3423 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1149   -0.8372   -0.4293 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5514   -1.0674   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -1.0142    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -1.2975    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    0.6716   -2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    1.9226    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    1.6272    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449   -0.7703   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    0.2712    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    0.6696    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584    1.4893   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -0.1454    2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -1.8046   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -0.6798   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082   -2.0001   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -2.0740    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -0.5233    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -2.3467    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560   -1.0238    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    1.4235   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    1.1784   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.0441   -2.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624    2.4167    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    2.6955   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    1.5273    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459    2.0708    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    1.0144    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    2.4420   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768   -0.1904   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    1.3236    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    1.2018    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -0.2142    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    2.1655   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362    1.1939   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    2.0646   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  1  0  0  0
  6  8  1  0  0  0  0
  6 18  1  6  0  0  0
  7  9  1  0  0  0  0
  7 19  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
  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
174490

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 14 15 16 hydrophobe
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
0002A99A00000003

>  <PUBCHEM_MMFF94_ENERGY>
66.8718

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18201439220307079176
11086676 242 18268436741306165080
12491281 212 18271814561253946672
12932764 1 18333454235595628503
13464514 151 18341061812562477976
13693222 7 18272649082258597353
13705890 14 11527940188290633040
13764800 53 17988936595406954643
14142880 1 14961665897321285217
14344429 50 18410856534117938132
15775835 57 18408322215761428097
16945 1 18267862783509695770
18186145 218 18341620303922692274
201361 129 18336542819698244792
20233049 118 18263923233094264324
21501502 16 18341607178465913811
21524375 3 17765428038895023040
21947302 44 17775288274298881101
22802520 49 17202228277205944917
230 275 17822009843240908413
23493267 7 17703802460767517718
23557571 272 17773318048541722487
23559900 14 18201444636925997662
2748010 2 18273214235181925735
3248919 1 17632293471550141267
5337951 7 18260556627701510546
63268167 104 18341891909143964225
74978 22 18342455937297531363

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.4
1.79
1.52
3.7
0.22
0.28
0.61
-0.49
-0.21
-0.14
-0.23
0.24
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
659.294

>  <PUBCHEM_SHAPE_VOLUME>
188.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
