4923
  -OEChem-03112018063D

 33 33  0     0  0  0  0  0  0999 V2000
   -5.6942   -1.7337   -0.2347 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -0.6459    0.2452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    1.4903    0.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    0.0739   -0.4476 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    0.3081   -1.9425 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    2.2209    0.4985 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -0.8604    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284    0.3768    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033   -2.1018    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    0.7221    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -0.0933   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753    1.3558    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -0.6703    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    1.1882    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    0.5963   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -1.4301    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645   -0.7967   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   -1.0669   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2076    0.2375    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    1.2587   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    0.5978    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716   -2.2958    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -2.9822    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -1.9933    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    2.4505    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    2.4405    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481   -1.2010    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847    1.1033   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -2.5146    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    0.7190   -2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.2602   -2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    3.0561    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    2.1811    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  2  3  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4923

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.1
11 0.71
12 -0.15
13 -0.15
14 0.55
15 -0.15
16 -0.15
17 0.18
2 -0.7
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.4
31 0.4
32 0.4
33 0.4
4 -0.66
5 -0.85
6 -0.85
7 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 donor
1 5 donor
1 6 donor
3 7 8 9 hydrophobe
4 2 4 5 11 cation
4 3 4 6 14 cation
6 10 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0000133B00000002

> <PUBCHEM_MMFF94_ENERGY>
55.7725

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.622

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 8862944995851133367
10354089 29 12895072929013771082
10447042 23 18411128147876462086
10465860 250 18342736282529155200
12236239 1 18113899342518726010
12815109 37 18412824685500987960
13167823 11 18334856087177794938
13288520 33 18411699876969519087
13955234 65 18053664956171248273
14115302 16 17967541189514036758
14178342 30 17773329945236992633
1420 369 18411140203828711978
14251752 14 17895467043326128733
14251764 18 18202007659824784497
14252887 29 17203336585053279004
14341114 328 12319734752423149951
15196674 1 18410573963713791410
15352361 1 18411418405855493027
15375358 24 17846780659114662621
17834072 14 18273497853394796312
17834072 32 9367340440213135443
18186145 218 14418143932163354796
200 152 18201997742307460807
20279233 1 17846222128677132271
20281475 54 18409172090683428637
20374829 77 18412544332233421591
20645477 70 18200881785065409373
20671657 53 18412267246159867265
21250096 35 18409446964569484778
21267235 1 18411426128549602043
21501925 9 18272652363481852856
22079108 93 13973672949446577566
22485316 2 18408603639145666720
22854114 59 15697712636787346442
23402539 116 18409725132632452125
23403322 49 18410011022719478819
23557571 272 17773604810813448668
23559900 14 18339069493277101977
3004659 81 18187085027435037086
3286 77 18409727391553128269
4214541 1 18410010996659745537
4921388 177 15936703661048235899
5104073 3 18129951186609771633
559249 180 18261387789783311811
573450 72 18336544915309813529
59682541 35 18200583835137360352
59682541 52 14635410689797760475
633830 44 11602829046255561258
67856867 119 18188776175045074828
76465 3 18411415129132867823
9709674 26 18193274328827383003
9971528 1 17531249435779792294

> <PUBCHEM_SHAPE_MULTIPOLES>
326.82
12.39
1.95
0.91
1.3
0.07
0.34
6.69
-0.58
-0.17
-0.38
0.77
-0.02
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.649

> <PUBCHEM_SHAPE_VOLUME>
192.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$