57577724
  -OEChem-04192406133D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.9526   -2.5809    0.1659 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -0.6860    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -0.0862   -0.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -2.1147    0.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181    0.6481   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422    0.6189   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614    2.0083   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -0.9666    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -0.0521    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.7854    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -0.7015   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    1.3068    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701    0.0080   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029    2.0163    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.3669   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    1.1083   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    1.2643    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2755    0.1227    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    0.0181   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -1.4579    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2799    2.5196   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531    1.9394   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322    2.6209    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -1.7572   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    1.8391    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -0.4969   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    3.0742    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    1.9195   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57577724

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
3
15
10
12
14
13
7
2
9
8
4
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.18
10 0.46
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.85
20 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.51
5 0.37
8 0.46
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 7 hydrophobe
3 2 3 8 cation
3 3 4 10 cation
5 1 3 4 8 10 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
036E90FC00000001

> <PUBCHEM_MMFF94_ENERGY>
24.3258

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.676

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18334582342989242765
10411042 1 17401767424151365347
10447042 23 9799408884486990777
10608611 8 18124877013140353208
11471102 20 18343022185954478708
122479 349 18334859467053254267
12500047 106 18340486793581889866
12596602 18 14129350572057426637
12644460 14 18114461137231628739
12730499 353 18337399249389094699
12769317 202 18267572534205293989
14123255 52 18410009936150690675
14252887 29 11818990751548500904
15196674 1 18410856598299776485
17834072 32 18410013256044534829
17834072 8 18272378555343298420
18186145 218 18410285921737119686
193927 3 10735874019427884349
20645477 56 18335984263137469661
20645477 70 17489040313760486854
212847 35 18334577932332019356
21524375 3 18409449176425160807
22289505 5 18200875076158019124
231179 274 18334294236651306413
23402539 116 18272644671036982044
23402655 69 18202001044689133124
23559900 14 18272653476653569666
25 1 18411415102993948375
293599 30 18409732858766901493
314194 84 8574413341019022625
335352 9 18410856534592945566
4028521 119 18343302574215065553
495365 180 17417521514790138352
4990 188 17988928868291284207
5104073 3 18333728048055310890
59124914 9 18338800009606384833
633830 44 18411975875420043567
6430166 295 18409164437320401264
7832392 63 18337669836275303372

> <PUBCHEM_SHAPE_MULTIPOLES>
297.6
10.32
2.42
0.64
9.61
0.63
0
-7.97
-0.89
0.63
0.19
-0.09
-0.01
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.985

> <PUBCHEM_SHAPE_VOLUME>
173.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$