17005
  -OEChem-04262406383D

 25 25  0     1  0  0  0  0  0999 V2000
    2.4177   -1.9694    0.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    0.4350   -0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405    0.5156   -0.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629    0.2894    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    0.0337   -0.3870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4040    0.3245    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -1.4471   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -0.8493    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    1.5306    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -0.8165    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    1.5635   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    0.3899   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -0.4547    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105    1.2543    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363    0.5901   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946   -1.6026   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -2.0557    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -1.8297   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -1.7878    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    2.4503    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046    1.5057    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953    0.0376    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    2.5064   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -2.7021    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -0.4645   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  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
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17005

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
9
3
12
7
5
4
10
11
8
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 0.08
11 -0.15
12 0.08
19 0.15
2 -0.53
20 0.15
21 0.36
22 0.36
23 0.15
24 0.45
25 0.45
3 -0.99
4 0.14
5 0.27
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 3 cation
1 3 donor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0000426D00000001

> <PUBCHEM_MMFF94_ENERGY>
19.7039

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18113627797680340661
11401426 45 18410570708534723864
11471102 20 18334292042018067645
12138202 97 17168430483563492482
12897270 3 18409728503891557405
12932764 1 18273215317898923265
14128692 85 18202281450303246513
14325111 11 18338234980820018705
14576447 43 18270109244700410815
14993402 34 18201722850993440724
15477762 27 18410009965993928711
15757776 16 18410569604501236582
15775835 57 18408324401862702775
16945 1 18335431191883298232
18619055 16 18340199709393630511
20201158 50 18260551125442001538
20645477 70 18336825286891768855
21119208 17 18343866623632499053
23402539 116 17095793395342158188
23402655 69 18335978697392909565
23552423 10 18339921648952758917
25 1 18113616772699725907
2748010 2 17903373837278317896
528886 8 18408602582325236217
63268167 104 18409450280104876233
93112 12 18411695521914976613
9939556 21 18413386553634340629

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
5.68
1.64
0.79
2.87
0.3
0.02
0.44
-1.2
-0.58
-0.06
0.18
0.04
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.567

> <PUBCHEM_SHAPE_VOLUME>
134.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$