70150
  -OEChem-10101915133D

 31 31  0     0  0  0  0  0  0999 V2000
    3.3396    0.0063    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    0.0014    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677    0.0022    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -0.7263    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245   -0.7277   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    1.4146   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -1.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    1.2110    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -1.2036   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    1.2122   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758    0.0050   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -2.5064    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    2.5163    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196   -0.7021    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292   -1.7808    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -0.2550    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -1.7824   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -0.7033   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -0.2577   -2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270    1.3536   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    1.9886    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    1.9877   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -2.1484    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    2.1677    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322   -2.5998    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -3.3572   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -2.5999   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    2.6013    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374    2.5987   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    3.3707   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -0.8961    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  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
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70150

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.14
11 0.08
12 0.14
13 0.14
2 0.14
23 0.15
24 0.15
3 -0.14
31 0.45
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
4 2 4 5 6 hydrophobe
6 3 7 8 9 10 11 rings

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001120600000001

> <PUBCHEM_MMFF94_ENERGY>
44.8416

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338518654835601486
10130415 120 18045218237062759691
10608611 8 18334293163078716221
11471102 20 18337669715952948085
11471102 22 18263381285752350011
12932764 1 17989207057702285713
13380535 76 18052812843565725108
14325111 11 18338516455612249441
14648413 74 18335702715331249681
15442244 35 18124877850395459169
15775835 57 18058456572141999585
16945 1 18410575110527945158
17844478 74 18041854998919019561
17990270 104 18409446947104843851
18186145 218 18129110085483679124
193761 8 15672385802810695847
19973954 147 18408608045856121321
20201158 50 18334293149887599443
20645477 70 18412538838754316847
21160774 45 17544474614477763063
21501502 16 18410007694040677173
21524375 3 17912361228059604008
2334 1 17834113422106215502
23402539 116 18271801286238073998
23402655 69 18268134376299805117
23419403 2 14354999988660401754
23552423 10 18412541028844447293
241688 4 17906172854479758824
2748010 2 18123464982359257326
3248919 1 18040713666973032239
5084963 1 18059851822095239585
528886 8 18410570660894249985
63268167 104 18340488863534411777
7364860 26 18342175561832383496
7832392 63 18270399365398724217
81228 2 17474393469989487394

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
4.83
2.3
0.86
1.35
0.18
0
0.05
0
-1.66
0
0.71
-0.18
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.104

> <PUBCHEM_SHAPE_VOLUME>
153.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$