14398661
  -OEChem-12282221273D

 24 25  0     0  0  0  0  0  0999 V2000
   -0.3904    0.9228   -0.3938 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -0.7906    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    0.5603   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -0.0495   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510   -1.7659   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    0.3945   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -1.3955   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -1.1330    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    1.5288   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -0.1439    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086    1.1886    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121    0.6755    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136    0.0078    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886   -2.8201    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    1.3150   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353   -0.3466   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -2.1475   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -2.1731    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    2.5798   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -0.4124    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    1.9670    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623    1.4834    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375    0.2658    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085   -0.8022    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14398661

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.62
10 -0.15
11 -0.15
12 -0.29
13 -0.3
14 0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.31
4 0.17
5 -0.15
6 0.28
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
6 1 2 3 4 5 7 rings
6 2 3 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>
00DBB4C500000001

> <PUBCHEM_MMFF94_ENERGY>
31.8248

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335137574880976493
10465860 228 17915191121881097665
10980938 120 18411980247654344486
11132069 177 18341037575602648902
11471102 20 18410567362338300149
11471102 22 18261121737933583673
12032990 46 18263083219269677070
12251169 10 18335422378604989091
12390115 104 17907592672121861184
13380535 21 18336551624222926486
13380535 76 18412259557967940886
13581323 91 16226047794843905563
14144814 61 18411976953435650913
14289901 80 16370729201353909445
14325111 11 18410851087883181077
14943859 89 16774079574757950615
15219456 202 18187078408816366733
15309172 13 18410571777881327831
15775835 57 18342458174669543941
16945 1 18336814317370890318
17844478 74 17822006484745437661
18186145 218 18272366473141508124
18522853 295 18410295783409481046
200 152 18343009009501249599
20645477 70 18265317431493037511
21501502 16 18266453394249648494
22854114 59 18408606959408548697
23402539 116 15841263775129374801
2748010 2 18265047106129945254
276578 36 18342462546946108416
5104073 3 18266448979445060786
528886 8 18411408532005026978
53812653 166 18341607157307458704
81228 2 17758662735011319835

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
6.86
1.58
0.79
4.85
0.27
0.02
-1.47
1.97
-0.76
-0.04
0.42
-0.02
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.424

> <PUBCHEM_SHAPE_VOLUME>
144.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$