60167927
  -OEChem-05062404373D

 57 61  0     0  0  0  0  0  0999 V2000
   -7.7988   -0.7638   -1.2030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.8545   -1.4917 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672    1.6876   -2.1401 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761    0.9317   -0.5699 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101    2.4099   -0.3563 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250    1.7203   -1.9447 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8729    1.8823    0.0846 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923   -2.5057    1.3392 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -0.1925    0.9614 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    0.6450   -0.7845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -2.2979    2.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   -2.0668    1.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   -1.4379    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511   -1.7200   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879   -1.6383    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.6119   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    0.7866    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -1.4159    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    2.1353    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -3.0361    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.8833    2.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140   -2.8218    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -0.6690    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    2.7646   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168   -3.0299   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   -0.1188    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -0.8545   -2.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    0.0946   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724   -2.4995    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629    2.8129    1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106   -3.2432   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365   -2.1541   -2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    4.0717    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    2.0706   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1989   -0.9891   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7601   -2.2862   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    4.1201    1.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    4.7495    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7835    1.4990   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -1.4854    3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -3.1954    3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358   -3.4048    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -3.9636    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -0.1218    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396   -3.5918   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    0.2540    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -3.9085   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050    0.7351    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938   -0.0192   -2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -3.5239    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.3374    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980   -4.2530   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354   -2.3118   -3.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    4.5837   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4122   -3.1405   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    4.6478    2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    5.7672    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 39  1  0  0  0  0
  6 39  1  0  0  0  0
  7 39  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 42  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  2  0  0  0  0
 15 18  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 27  2  0  0  0  0
 17 19  1  0  0  0  0
 18 26  2  0  0  0  0
 18 29  1  0  0  0  0
 19 24  1  0  0  0  0
 19 30  2  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 33  2  0  0  0  0
 24 34  1  0  0  0  0
 25 31  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 32  1  0  0  0  0
 27 49  1  0  0  0  0
 28 35  2  0  0  0  0
 28 39  1  0  0  0  0
 29 36  2  0  0  0  0
 29 50  1  0  0  0  0
 30 37  1  0  0  0  0
 30 51  1  0  0  0  0
 31 32  2  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 38  1  0  0  0  0
 33 54  1  0  0  0  0
 35 36  1  0  0  0  0
 36 55  1  0  0  0  0
 37 38  2  0  0  0  0
 37 56  1  0  0  0  0
 38 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167927

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
88
51
120
63
20
123
35
113
55
67
79
64
71
77
101
110
53
104
97
75
112
92
133
7
68
50
62
116
21
28
19
11
131
91
45
107
78
54
98
59
47
109
100
9
90
69
52
31
37
66
93
29
121
99
74
61
128
43
126
3
26
125
118
60
80
33
16
17
32
73
40
89
81
56
124
84
13
23
49
76
119
105
130
94
111
30
70
10
46
57
103
6
72
83
87
2
4
38
44
41
102
42
122
96
5
115
108
15
106
114
22
86
132
18
65
27
85
129
34
48
117
58
25
24
8
12
95
82
39
14
127
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.18
10 -0.62
11 0.51
12 -0.14
13 0.41
16 0.31
17 0.62
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.14
25 -0.15
26 -0.15
27 -0.15
28 -0.14
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 1.16
35 0.18
36 -0.15
37 -0.15
38 -0.15
39 1.16
4 -0.34
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.34
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.34
7 -0.34
8 -0.87
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 8 donor
3 8 9 13 cation
3 9 10 17 cation
6 12 15 20 21 22 23 rings
6 14 16 25 27 31 32 rings
6 18 26 28 29 35 36 rings
6 19 24 30 33 37 38 rings
6 9 10 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
039616F700000001

> <PUBCHEM_MMFF94_ENERGY>
121.5743

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.771

> <PUBCHEM_SHAPE_FINGERPRINT>
10256941 240 16905241691372993976
10439779 11 18189319320808725552
10764073 3 18118662531024917840
10985338 8 17319870751870882908
11115154 58 18271259217724523608
11170278 133 17030210584920888413
11331351 85 17394698728083559898
11513181 2 18197771305304362655
11720765 8 18272934899905985362
11966995 178 18334851724324341959
12128747 34 18410292527698014917
12166972 35 17917999373220611199
12788726 201 18047762494685976682
12925494 130 18187638099591308329
13782708 43 15840688817381259559
14068700 675 17775012232730373282
14068700 686 17619909903962155779
14347329 18 17095249128559855698
15001296 14 18188761855987833881
15183329 4 18409452449396157183
15210252 30 17240494628027693422
16988056 13 18340773736442462380
16992828 155 16177072605033278384
19304144 158 17838604914025925347
20775438 99 18126271176415315278
22393880 68 18408040727942279979
23559900 14 18343865519657086051
25223398 141 16880165855406564340
3388396 114 17630905982444999048
376196 1 17834669775385509978
4066623 53 18335139744551552662
437795 70 18261402126141332103
437815 12 18271815571008994334
4403749 210 17335612498595370560
508180 173 18335711511371161152
508706 21 17822013146688015491
513532 50 18337667615914549962
550186 83 16298375881669763116
5951187 136 18264479749766743786
77296 10 18199751513066885191

> <PUBCHEM_SHAPE_MULTIPOLES>
745.89
16.55
5.56
2.18
27.58
4.97
0
-3.62
10.24
-6.59
-1.06
-2.09
-0.67
4.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1664.981

> <PUBCHEM_SHAPE_VOLUME>
396.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$