18686
  -OEChem-09042105123D

 27 27  0     0  0  0  0  0  0999 V2000
    1.8965   -0.2656    0.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    1.4456   -1.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    0.0307    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    1.2101    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -1.0621   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    0.7573    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -1.5096   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311   -0.3300   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    0.5060   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    0.0800   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038   -0.8624    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -0.3771    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    1.7317   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    1.9453    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -1.9263   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068   -0.6975   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    1.6151    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530    0.3784    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -2.0177    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   -2.2398   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -0.6775    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    0.0905   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -0.0079   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414    1.1115    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325   -0.6261    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -0.7990    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -1.9000    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  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  9  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  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  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
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18686

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
3
41
14
10
42
2
24
12
30
11
8
4
15
13
18
19
7
36
32
6
37
33
25
27
26
20
35
29
21
39
40
22
5
34
38
31
9
28
17
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
2 -0.57
3 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000048FE00000001

> <PUBCHEM_MMFF94_ENERGY>
6.2737

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15410896253657648259
11769659 78 18338229474471517678
124424 183 17275099505474247826
12932764 1 18040427785439166072
13024252 1 16008749100391914905
13690532 89 18408038520223354255
14144814 61 18411139134323384874
14325111 11 18272936007274382872
14577589 140 18335140856246462067
14993402 34 18334295361716486294
16945 1 18342471330565704917
18186145 218 14418137305471668804
18511873 20 18335422369935861707
20645464 45 16702306758421101915
207724 885 18187366540575550695
20871998 184 17774724263652289239
22485316 2 18187640293681176090
23402539 116 17774993584309239549
23463225 33 18337108973697372710
23552423 10 18119249703770403213
369184 2 15770061622691586935
5084963 1 18334293201706742765
75552 356 18272933829673203251

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.33
1.38
0.84
5.05
0.08
0.04
1.47
-1.22
-0.61
0.12
0.06
-0.11
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.432

> <PUBCHEM_SHAPE_VOLUME>
129.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$