521200
  -OEChem-04082403553D

 42 44  0     1  0  0  0  0  0999 V2000
   -0.3633    2.5386    0.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564   -1.0009   -0.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5620    0.3877    0.4514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2477   -0.3258   -1.1989 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6669    0.7101   -0.4760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2176    1.1274    0.7312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2132    1.0163   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    0.5081   -1.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.2264   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -1.8089    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -1.9456   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140    0.3913    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611   -0.9453    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -2.1161    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    1.4115    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542   -0.1748   -1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -1.0088   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    1.5714   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    0.8236    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    2.1083   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    0.6647   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -0.1079   -2.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    1.3322   -2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -2.7817    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668   -1.3393    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7780   -2.3116    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -1.4967   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264   -2.8155   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    1.4140    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -0.1762    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -0.0458    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798   -0.5786    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -1.3375    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -2.9432    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -2.4896   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    1.1287    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    2.2672   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.7510    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -0.3825   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398   -1.0739   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    0.6304   -2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    2.8845   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
521200

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
42 0.4
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 15 16 hydrophobe
7 2 3 4 5 6 7 8 rings
7 2 4 5 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0007F3F000000001

> <PUBCHEM_MMFF94_ENERGY>
89.4601

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18335685157357010151
12423570 1 17317570263821573847
12491281 212 16486986067680409185
12524768 44 18060420218178234884
12808571 1 18056781856776240994
13024252 1 18114184159053729109
13027679 85 16609425826949592632
13299463 15 18116411816909147135
144361 1 17387106849400881039
14614273 12 18188195615340305966
14817 1 11620946914980290215
15001771 113 18267007380516795030
15076042 46 18124040030992854456
15775835 57 18259701190327389102
15881359 60 17676488367024308763
16945 1 18199752444636496266
20511035 2 17606956187891738062
20525323 117 17560510828354473648
22802520 49 17845952761640568358
23236772 104 17988080122481595089
2334 1 18338512066387599754
23419403 2 13340413818796469745
23559900 14 18410862049963826398
241688 4 16317214578755198266
2748010 2 18339640152416828794
369184 2 18410566297223379324
44249140 249 17822013064582509414
5084963 1 18336543944631354382
528886 8 17385723607917283247
535629 181 17917698132619567332
54276843 12 18119845501501933100
63268167 104 18044647603708348722
81228 2 17755874365260484202

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.73
2.11
1.54
1.51
0.39
0.29
-0.32
0.05
-0.1
-0.53
-0.42
-0.2
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.466

> <PUBCHEM_SHAPE_VOLUME>
186.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$