4168
  -OEChem-04192412063D

 42 42  0     0  0  0  0  0  0999 V2000
    4.0987   -2.9554    0.6034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    2.3600   -0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533    0.9768   -1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -0.1528    0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576   -0.8834   -0.2723 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261   -0.3267    0.7356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -0.1109    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -1.5316    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745    0.6687    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -0.9343   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2381   -1.6001   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    2.1058    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    0.0832   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -0.0168   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    1.1255   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -1.2694   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277    1.0114    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -0.2431    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.3836    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    3.0768    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.4704    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813    0.9100    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953   -2.0003   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -0.5822   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -2.1416   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6537   -2.0116    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1210    0.7171    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566    0.2680    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179   -1.5531    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5108   -2.6406   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4234   -1.0240   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9189   -1.2540    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218    2.7428    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472    2.4971   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474    2.2260    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -2.1736   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    1.9047    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893    0.5108    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340   -1.2286    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    2.5070    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    4.0179    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    3.3037    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4168

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
52
49
1
13
27
37
81
23
80
45
50
78
59
73
35
20
46
55
26
12
34
32
7
66
64
43
22
16
76
63
41
15
6
75
71
39
68
61
18
19
21
58
77
30
51
17
83
10
9
36
33
48
42
24
82
56
65
69
29
5
54
3
44
57
53
8
4
11
72
60
40
25
14
62
79
70
74
28
38
47
31
67

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.3
13 0.54
14 0.09
15 0.08
16 -0.15
17 -0.15
18 0.1
19 0.18
2 -0.36
20 0.28
29 0.37
3 -0.57
36 0.15
37 0.15
38 0.4
39 0.4
4 -0.81
5 -0.73
6 -0.9
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 cation
1 6 donor
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000104800000002

> <PUBCHEM_MMFF94_ENERGY>
63.0344

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18114471153248135321
10688039 33 18040714731962086916
12107183 9 18051697638032426643
12166972 35 18060139872667075865
12236239 1 18131070433185263906
12251169 10 18412261765691693078
12403260 363 18343021125398327869
12507557 5 18343585136087592577
12596602 18 17988923375081081258
12670546 56 18413106182437812243
13073987 5 18413388726745666627
13167823 11 18412544336307420927
13533116 47 18336265747369168923
13911852 28 18263074414555623954
13914758 101 18187639173317080701
14251739 40 18410579487279032899
14341114 176 18340212903464533755
14466204 15 18341332184842915969
14790565 3 17975704101853554516
14849402 71 18268711804345784232
15238133 3 18410586067174517076
15475509 84 17915175720477054320
15527383 91 18260828219705200556
15885798 251 18335139735529055616
1813 80 17168150009477490942
20645477 70 18113893875173428086
20715895 44 17913498939601771697
21065198 48 18412547604624097619
21267235 1 18409731747198741822
22224240 67 18336255847712002194
23402539 116 18273492386666267847
23557571 272 16056614161532324451
23559900 14 17969784266576048563
2838139 119 13038898933089784282
314173 85 17095244696385656735
345986 75 18191011310279513978
351380 180 18411702110547769865
4214541 1 18411420614122479467
5104073 3 18341899571745350875
67856867 119 18270678792034646457
9971528 1 17821730563440794957
9981440 41 17400919090605380713

> <PUBCHEM_SHAPE_MULTIPOLES>
386.78
13.31
2.77
0.95
12.89
0.83
0.07
-4.85
-3.42
-1.14
-0.47
0.21
0.17
-1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.604

> <PUBCHEM_SHAPE_VOLUME>
230.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$