60517561
  -OEChem-04232423323D

 55 58  0     0  0  0  0  0  0999 V2000
   -2.0928    0.5161   -1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2721    1.2524    0.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -1.1881   -0.8861 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664   -0.3179    1.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -1.2761   -0.4763 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.2457    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -1.3826   -1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -0.4805    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086   -1.9841   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -1.1140    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686   -0.6178    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736    0.6908    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2305   -1.2130    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -1.7434   -1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934    0.8534    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -2.5529    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    1.7556   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -0.6817   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6160    2.0327    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    2.9410   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    3.0752   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7111   -0.6328   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8126   -1.3893    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063    0.7573   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0093   -0.7559    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029    1.3909    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1044    0.6342    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2997    2.6763    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -2.2609    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -2.0217   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484   -0.4141   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522    0.5701    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -0.4785    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -3.0234   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -2.0061   -2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -0.5019    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   -2.1121    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -2.0016   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -2.6561   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1751   -0.4872    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142   -3.3305    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655   -2.7045    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -2.6939    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    1.6834   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6409    2.1382    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    3.7658   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5023    4.0048   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -2.2910   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7520   -2.4732    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979    1.4092   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8639   -1.3504    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0090    2.4732    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3035    2.9990    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1439    3.0185   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5965    3.1370    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 40  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  2  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 20 46  1  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
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60517561

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
100
11
71
118
69
70
81
127
132
44
55
25
106
38
73
102
98
77
42
121
32
117
86
123
41
61
33
101
119
99
2
54
72
112
20
91
15
63
57
23
129
92
59
64
108
40
126
45
113
97
48
5
96
95
94
116
30
8
103
93
76
124
105
87
58
111
115
125
90
47
3
4
36
135
37
56
50
39
62
65
46
114
34
67
14
29
133
53
88
24
80
9
22
79
131
26
49
17
75
104
82
7
21
51
18
6
66
128
109
60
74
68
28
89
19
85
130
122
83
13
134
52
84
16
120
27
43
35
107
12
78
31
10
110

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.27
11 -0.18
13 -0.33
14 0.33
15 -0.15
16 0.18
17 -0.15
18 0.57
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.12
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.08
28 0.28
3 -0.81
4 0.03
40 0.27
44 0.15
45 0.15
46 0.15
47 0.15
48 0.37
49 0.15
5 -0.55
50 0.15
51 0.15
52 0.15
6 0.18
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
1 5 donor
5 4 11 12 13 15 rings
6 12 15 17 19 20 21 rings
6 22 23 24 25 26 27 rings
6 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
039B6CB900000001

> <PUBCHEM_MMFF94_ENERGY>
68.8898

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.838

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18410859867587767739
10554248 39 18059564750702692951
10673678 19 18272657895594779012
10883706 163 18336830763492685557
10939801 23 18340207509260897484
11475781 23 15482382123456616438
11646440 116 15791731901552948549
125118 31 18342460318317284185
12596602 18 18259702302919234403
12778500 126 18408602561472839752
13167372 99 18411134732108552448
13533116 47 17749104461888943266
13782708 43 7853573487836936771
13785724 45 18123183499431941726
14251757 52 18412829092406731889
14294032 229 17632010974403337903
14394314 77 18339079409877261533
14849402 71 18263084477948744237
15183329 4 11743844659771415999
15348495 7 18040155145068031659
15419008 145 18189042128305500232
15461852 350 17561357406075869989
15475509 35 16298933266110310858
1577012 14 18343016718039228447
15840311 113 18408043992027436149
16760501 71 18334576888338501004
19958102 18 12463573980387020309
20157964 124 18333731334459529338
2026 5 11386362652242311633
20505436 4 18268987752321713334
21130935 74 18114183042758716171
21150785 3 11671770573238698699
21344244 78 15719392845681870566
21521239 73 10952052251433147917
21641784 216 16702035153094641785
21792934 111 17313101926714584669
22122407 14 18338243768212571000
22956985 138 12975533996492947520
23081809 10 18200863063134615839
23559900 14 9439393627915538815
23576562 1 14548150183839051921
25269216 80 15912471562864877901
2748736 6 18202844340528097941
312425 54 17530965804165510155
3383291 50 15936701462499832171
3663271 9 18261109703483180355
3918712 181 17847062185789795689
397830 11 17895765105081824075
4073 2 17968098693533758730
4093350 32 18273217513117776590
4169191 19 18343585119324727397
4340502 62 17676485051547446538
504843 32 17632571674458807559
5104073 3 18113900493813009491
5364581 5 18262524796923935733
5470011 282 11311764082510362099
5718773 13 10665225964905378141
5951187 136 18128827528871900124
68570916 9 18336262444201889967
86090 222 16226610655062600426

> <PUBCHEM_SHAPE_MULTIPOLES>
549.55
24.77
3
1.25
35.67
1.76
0.09
15.47
-8.78
-3.08
0.15
-0.78
-0.54
-2.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1185.649

> <PUBCHEM_SHAPE_VOLUME>
302.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$