67163729
  -OEChem-05042415513D

 25 26  0     0  0  0  0  0  0999 V2000
   -5.2463   -0.4469   -0.0260 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    0.5805    0.0442 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -2.6022   -0.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    0.2388    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    0.0611    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    1.5132    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131    1.6292    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -0.8648   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106   -1.1106    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712    1.0612   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -0.6424   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947   -1.2823    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554    0.8895   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    2.9808    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171   -0.2822   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   -1.7229   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261    2.4067    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -1.8779   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -1.9032    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774    1.9768   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336   -2.1913    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962    1.6647   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356    3.4566    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272    2.9140    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    3.6157   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67163729

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 -0.15
11 0.38
12 -0.15
13 -0.15
14 0.14
15 0.19
16 0.48
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
3 -0.56
6 -0.15
7 0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 2 4 6 7 8 11 rings
6 5 9 10 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0400D65100000001

> <PUBCHEM_MMFF94_ENERGY>
42.5719

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335414694887819797
11471102 20 18411698802752954452
12032990 46 18338800005168791030
12403259 226 18335696101002421181
12916754 54 18411983568297171051
13134695 92 17774707693673924304
13296908 3 18408886239208708011
13533116 47 18343303699786459259
13544592 145 18259984851521704503
13955234 65 18341613771535989472
14866123 147 17188695238972924346
15196674 1 18409448072876781773
15219456 202 18336263539270428665
15375462 6 18337391655169536036
15442244 35 18341054003889849824
15536298 74 18410854382170550321
17804303 29 18262522489835284519
1813 80 17773894008198932174
18186145 218 17895187784156942597
200 152 18060132129305095375
20369508 70 18335132064580639882
20645477 70 18410852178910661623
20671657 53 18341336574383589294
21065198 57 18410012143800719673
21267235 1 18338243678018270171
21501502 16 18341621399324352505
221490 88 18336272331042311354
22943178 12 18260545662517894563
23557571 272 17530957003624559349
23559900 14 18410005529139653274
2748010 2 18261107504085059885
3004659 81 17896325697599872462
3071541 37 18336834203460029860
3286 77 18408603634555255173
335352 9 18194402195592130373
5104073 3 18408324402126570953
6049 1 18114473326448781177
69090 78 18410851105712117519
7364860 26 18412544340596697680
77779 3 18410856586005757265
81228 2 17695640545837190768
81539 233 18191868031886013148
8809292 202 18260835864689160051
9709674 26 18262801886121988779

> <PUBCHEM_SHAPE_MULTIPOLES>
312.04
8.21
2.47
0.68
4.71
0.52
0
-2.5
0.31
-3.63
-0.08
0.13
0.01
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.514

> <PUBCHEM_SHAPE_VOLUME>
170.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$