60167922
  -OEChem-04182418543D

 56 59  0     0  0  0  0  0  0999 V2000
    1.4065   -3.1389    0.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -0.8927    0.3860 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -0.1942   -0.7823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4373   -0.0469   -0.8295 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    1.8729   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    2.2708   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.3725    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298    2.6918   -2.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507    1.9579   -1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    3.5745    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    0.0212   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    1.7777    1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -2.1482   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -3.0274    1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    3.9798    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -2.2540    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    3.0815    2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -2.4996   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268   -1.4710   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -1.0909    1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   -2.6935    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991   -0.8068    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -0.3674    1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761   -1.9699   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -3.8836   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -0.0563    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    1.3212    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996   -0.6876   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3950    2.0155   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554    1.2916   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104    0.8293   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    3.7519   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    2.3158   -3.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    2.6207   -2.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    2.9867   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    1.3619   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    1.5711   -2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    4.2938   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    1.0904    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -2.5941    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -4.0342    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    4.9948    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580   -3.9124   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    3.3972    3.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005   -1.6369   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -0.7388    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -3.5976   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    0.5177    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -2.3344   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755   -3.9619   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -4.1929   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -4.5872   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    1.8955    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547   -1.7613   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4598    3.0902    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3768    1.7864   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 43  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  2  0  0  0  0
  3 19  1  0  0  0  0
  4 28  1  0  0  0  0
  4 30  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 15  1  0  0  0  0
 10 38  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  2  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167922

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.87
10 -0.15
11 0.62
12 -0.15
13 0.41
14 0.51
15 -0.15
16 -0.14
17 -0.15
18 -0.14
19 0.16
2 -0.62
20 -0.15
21 -0.15
23 -0.15
24 -0.15
25 0.14
27 -0.15
28 0.16
29 -0.15
3 -0.62
30 0.16
38 0.15
39 0.15
4 -0.62
42 0.15
43 0.4
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.14
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 4 acceptor
3 1 2 13 cation
3 2 3 11 cation
3 5 8 9 hydrophobe
6 16 20 21 22 23 24 rings
6 2 3 11 13 18 19 rings
6 4 26 27 28 29 30 rings
6 6 7 10 12 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
039616F200000007

> <PUBCHEM_MMFF94_ENERGY>
105.9682

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.814

> <PUBCHEM_SHAPE_FINGERPRINT>
10256941 240 17194025078602096288
10439779 11 18338224995015716442
10675989 125 18341891922409356809
10764073 3 18265591317805894072
11370993 70 18124588940661502496
11421498 54 12396300352777966870
11582403 64 16627427985430242832
12156800 1 15386044246002030598
12166972 35 17917149399488092875
12633257 1 17024011843210660205
12788726 201 18049457950544181930
12925494 130 18335981949300785801
13402501 40 18260548896443671790
13533116 47 18342176674635420189
13965767 371 18043789065484040376
14068700 675 17773596022893123538
14114206 34 17483442738217661400
14468879 13 18117841225296630883
15210252 30 17749688293904305510
15420108 30 18055612153284313346
16988056 13 18413106139325011748
17093844 170 18333733528982303404
18681886 176 18200302200577992091
20567600 299 18341898519283060290
20715895 44 18339629131620496617
20775438 99 18199164343793239039
21304303 282 16982342659501008822
21860390 5 18341337708049637014
21987440 362 18046635774546545340
23559900 14 18343581866989460113
376196 1 18196362848083698258
437815 12 18129107710493255174
44317340 157 18343303682939042307
474 4 18113337527080288027
508180 173 18267311928004683171
508706 21 17676764280741298429
513532 50 18341039749236227674
53794403 172 18041852834282149453
550186 83 16660357073838183604
6443956 14 18410579448661321964
77296 10 18271520996714652375
9981440 41 17838045262918701770

> <PUBCHEM_SHAPE_MULTIPOLES>
597.46
11.35
5.23
1.87
20.37
0.21
0.23
2.43
2.67
-6.06
-0.27
-1.63
1.09
2.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1307.961

> <PUBCHEM_SHAPE_VOLUME>
320.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$