61361
  -OEChem-09042104153D

 28 29  0     1  0  0  0  0  0999 V2000
   -0.3884    1.3796   -0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    2.8718    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060   -0.0510   -0.6886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6158   -0.6002    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -0.5398   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877   -0.0890   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399    0.5244    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049   -0.6713    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586    1.7484   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -1.8248   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    0.3733    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726   -0.1910    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902   -2.0115    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -0.9189    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -0.2090   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -0.3089    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   -1.6968    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161    1.0057   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -0.3612   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -0.3832    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -1.7663    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -2.6709   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    1.2194    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685   -0.4933   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5454    0.8997    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2563   -0.6185    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -3.0113    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -1.0837    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61361

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
4
7
10
3
8
11
1
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 -0.15
11 -0.15
13 -0.15
14 -0.15
2 -0.57
22 0.15
23 0.15
27 0.15
28 0.15
3 0.42
5 -0.14
7 0.09
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
5 1 3 5 7 9 rings
6 5 7 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000EFB100000002

> <PUBCHEM_MMFF94_ENERGY>
25.4985

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.387

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413951684956621934
11471102 20 18410290328632054087
12032990 46 18338235951451063678
12251169 10 18343020012574653759
12346645 6 18341333382869428156
13140716 1 18122898991526766544
13922767 16 18410293618877663619
14115302 16 17095816468028142219
14251717 144 18411136944022289927
14252887 29 18272092651881265518
15442244 35 18340773628878272153
15501101 241 18333449871734750325
16945 1 18339629135936484500
20559304 39 18341900705210586321
20645477 70 18408320017007379799
20871998 22 18270404862883049334
21501925 9 18411135818719408603
2748010 2 18196918990698305084
4047638 21 11024105451603461087
42 15 18335143081535530043
4990 188 11746938663832609499
54173680 148 17690560780373094566
7364860 26 18340207500174362916

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.6
2.09
0.73
11.98
1.03
0
-2.54
-1.55
-1.89
-0.02
0.06
-0.04
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
583.781

> <PUBCHEM_SHAPE_VOLUME>
157.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$