68262967
  -OEChem-04242416353D

 53 54  0     0  0  0  0  0  0999 V2000
    6.3118    1.3416   -1.5480 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    2.3239    1.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2900   -1.6295   -1.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    1.2203   -0.1705 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158    0.0288   -0.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6210   -0.4224    0.4587 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330    0.2237   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    1.9946    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946   -0.7286   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.0723    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687    1.4753    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342    0.6436   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    1.0259    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356    0.1892   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672   -0.5835    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768    0.5757    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178   -0.2805   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965   -0.0722   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717   -1.7273    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2660    0.0649    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6304   -0.7046   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056   -2.3599    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7350   -1.8486    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4201   -0.7715   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8741   -1.0511    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    0.7746   -2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -0.3520   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610    2.7096    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    2.5705   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -1.3678    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441   -1.3769   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348    1.6734    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    0.5949    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    0.8012   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -0.4136   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899    2.0883    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    0.8999    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    0.3305   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378   -0.8743   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241    0.4487    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841    1.6350    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9783   -0.1469   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984   -1.3417   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -2.1373    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4998    1.1203    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2129   -0.0790    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202   -0.3190   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6874   -3.2497    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6957   -2.3410    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6379    0.3280    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7102   -2.0745   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5159   -1.0539    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3443   -0.4654   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3 24  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 50  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68262967

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
40
77
113
21
76
35
69
27
114
85
74
90
72
106
25
75
81
64
49
103
96
59
7
41
38
86
51
2
29
105
116
19
65
44
94
8
91
79
78
88
53
68
93
45
60
80
16
107
54
82
112
104
43
47
50
71
111
89
57
58
22
110
42
56
87
84
28
11
15
36
95
20
73
97
115
63
99
24
102
5
100
34
109
52
39
31
13
10
9
30
12
66
101
4
18
23
32
3
14
26
70
108
92
55
46
67
98
17
37
6
48
62
33
83

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.37
11 0.57
12 0.06
15 0.1
18 0.18
19 -0.15
2 -0.57
20 0.06
21 -0.15
22 -0.15
23 -0.15
24 0.57
25 0.3
3 -0.57
4 -0.66
44 0.15
47 0.15
48 0.15
49 0.15
5 -0.84
50 0.37
6 -0.73
7 0.3
8 0.3
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 5 cation
1 6 donor
3 12 13 14 hydrophobe
3 16 17 20 hydrophobe
6 15 18 19 21 22 23 rings
6 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
04119C3700000001

> <PUBCHEM_MMFF94_ENERGY>
58.0486

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 8574710196120334344
10299344 5 18410295804731232661
10625338 86 12607409863098973243
106641 1 17989199340479440010
11135609 127 11747235579739599422
11386260 185 16298672775641967885
11638347 137 14764636299952378109
12082328 90 17967529052748868237
12592606 108 18410572903600654851
13685833 64 18412544305741139152
14026016 60 15647603451182852658
14118638 360 14056990590809697565
14202775 3 18335423526570247563
14216079 64 18411136926826310715
14251764 18 18413675716618510685
14251764 46 18410576192775197308
14344974 52 13840276922131741287
15183329 4 13190342348551984796
15198563 99 15936687056282716143
15510794 2 17385447652516815307
15690457 1 18411416202568944611
15706992 2 12607398936053072050
16120349 18 17895197735802260100
16728433 110 18411697708254257856
17134984 74 17385722474689827314
1754911 235 13045943521785733051
1818759 1 18261114080566395443
19301679 30 17845379847315469636
2026 5 18189047608135390675
20721686 124 12901543529669711920
20771845 140 17632573813220521582
21130991 4 17822846469313084042
21150785 3 15574713604041013549
21267235 1 18273216387066438796
21792934 111 15123792877546880329
22224240 67 14979950359089791780
22956985 138 17626960669053920302
232437 2 18409168827795368683
23522609 53 18195840442891446568
23524908 199 12180119836250515720
23576562 1 14780127397387514807
28498 318 18260545620116821773
33532 11 18409164407292793875
3711267 37 8646491869076321823
439807 62 18335139799594972899
45377200 153 17241053227754614691
465052 167 18342738486685888244
5219985 9 18343302565604473801
5470011 282 17676492777829101911
57676310 78 10809607179931552376
58260988 393 14979683152073722306
59521099 67 17894635889402954637
59682541 35 17489861640219188114
59682541 52 14346069773232885520
636775 72 10447660093808661387
6438161 24 18408037416210849275
9953998 17 14333121984602516109

> <PUBCHEM_SHAPE_MULTIPOLES>
489.68
33.58
2
1.03
80.59
0.14
-0.1
21.61
-1.6
-2.98
0.47
-0.96
-0.13
-1.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
980.293

> <PUBCHEM_SHAPE_VOLUME>
287.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$