60167919
  -OEChem-04192422063D

 57 61  0     0  0  0  0  0  0999 V2000
    1.7660    1.6917   -2.1374 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    2.8581   -1.4911 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    0.9344   -0.5702 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4407   -0.7883   -1.0849 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1660    1.6940   -1.9683 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9182    1.8529    0.0597 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683    2.4260   -0.3847 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -2.5048    1.3396 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -0.1912    0.9642 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    0.6479   -0.7783 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -2.2979    2.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -2.0663    1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -1.4363    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -1.7175   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946   -1.6369    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.6088   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    0.7885    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293   -1.4140    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    2.1369    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -3.0349    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955   -0.8831    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -2.8202    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -0.6683    1.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    2.7667   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -3.0270   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -0.1164    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667   -0.8504   -2.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535    0.0984   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785   -2.4968    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551    2.8136    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088   -3.2394   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8360   -2.1497   -2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    4.0735    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    2.0737   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025   -0.9844   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651   -2.2820   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    4.1205    1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    4.7505    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189    1.4873   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913   -1.4860    3.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402   -3.1960    3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -3.4034    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -3.9622    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -0.1221    2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   -3.5896   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    0.2545    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -3.9061   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129    0.7402    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -0.0147   -2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931   -3.5216    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    2.3376    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -4.2490   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363   -2.3067   -3.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    4.5859   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293   -3.1239   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152    4.6475    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    5.7679    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  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>
60167919

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.34
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 0.19
36 -0.15
37 -0.15
38 -0.15
39 1.16
4 -0.19
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>
039616EF00000001

> <PUBCHEM_MMFF94_ENERGY>
119.0959

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.771

> <PUBCHEM_SHAPE_FINGERPRINT>
10256941 240 16905241695673229536
10439779 11 18189319320803450800
10764073 3 18118381056058737192
10985338 8 17319869652369811124
11115154 58 18271259217761446888
11170278 133 17030210584936719165
11513181 2 18197771305299068415
11720765 8 18272934899905991850
11966995 178 18334851724329603719
12128747 34 18410292531971889693
12166972 35 17917717902512526543
12788726 201 18048043969662693834
12925494 130 18187638099591301825
14068700 675 17775012232751478778
14068700 686 17619909903972659819
14347329 18 17095249128554580914
15001296 14 18261100920691713425
15183329 4 18410579444461631487
15210252 30 17240494628017143910
16988056 13 18341055207134761728
16992828 155 16177072605022722408
19304144 158 17839167855399942091
20775438 99 18126271176410040526
22393880 68 18408040727947554723
23559900 14 18343584048980623931
25223398 141 16880164755889668332
3388396 114 17630905982455542056
376196 1 17834669775396026994
4066623 53 18335139744567396406
437795 70 18261683596807238215
437815 12 18271815575298680374
4403749 210 17263554904573260416
508180 173 18335430036389182224
508706 21 17822013146682747243
513532 50 18337386145248637362
550186 83 16298374782142317580
77296 10 18199751513056335695

> <PUBCHEM_SHAPE_MULTIPOLES>
736.74
15.9
5.61
2.17
25.24
5.04
-0.03
-3.53
9.78
-6.15
-1.11
-2.02
-0.56
4.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1656.439

> <PUBCHEM_SHAPE_VOLUME>
387.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$