2724161
  -OEChem-09042107103D

 29 29  0     1  0  0  0  0  0999 V2000
    0.7166   -0.0497    1.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.0036    0.0310 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1114    0.0357   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.2315   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    1.2911   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -1.2866    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    0.0432   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    1.1964   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    1.2474    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -1.2558   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192    0.0060    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    0.1185   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951   -2.1629   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -1.2335   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.5548   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    2.1267    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -1.6574    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -2.0178   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    2.1334   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519    1.2629    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    1.2360   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.1908   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -1.4875    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -1.1730   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -2.1122   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    0.0622    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640    1.0062    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752   -0.4447    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -0.5877   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  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
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2724161

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
19 0.15
2 0.28
26 0.4
5 0.14
6 0.14
7 -0.28
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0029914100000001

> <PUBCHEM_MMFF94_ENERGY>
18.6319

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411423908077545989
10857977 72 18334291011162613145
11062470 55 11023820661101810959
12032990 46 18335991904195733415
12897270 3 18409169895991784500
12932764 1 17458057140729607197
14325111 11 18411983550668921957
14993402 34 18410292540645700301
15775835 57 18272936058771740454
16945 1 18334862769835541228
193761 8 17545885288022351957
20201158 50 18202005378427393814
207724 885 18335145297326996687
20871998 184 18128824225435069455
21040471 1 18411694353272304893
21501502 16 18201148966195922910
23235685 24 18413103966139826469
23402539 116 18342446024391647797
23463225 33 18337391547811106374
23552423 10 18260550039084521862
2748010 2 18264485100800336325
369184 2 18410855464449502964
5084963 1 18271803475953839963
528886 8 18411980307804985670
7364860 26 18343021091001555878

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.81
1.49
0.81
1.08
0.02
0.17
-0.03
0.08
-0.38
-0.14
-0.13
0.01
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.361

> <PUBCHEM_SHAPE_VOLUME>
131.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$