59507660
  -OEChem-05032420293D

 65 68  0     0  0  0  0  0  0999 V2000
   -2.4198    4.1354    0.6520 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785    0.4233   -3.1580 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -0.7482   -2.2703 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574    1.4172   -2.2761 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -4.8576    0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -2.2866    0.6007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6761   -0.1700   -0.5571 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   -0.9370    0.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    0.0285    0.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    2.3956    0.5835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    1.5576    0.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    0.5111    1.6340 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1902    0.6195    0.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -3.4665    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -2.4670    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760   -4.6859    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -3.7393    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375    0.7400   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -1.0052    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0262    1.1283    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8386   -0.8815   -1.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9000    0.5599   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924    2.0725    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    0.3135    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.2494    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    1.4548    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780   -1.6468   -2.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0827   -0.3841   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    0.3901    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    2.5536    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896    3.4482    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406    0.4222   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903    0.4367    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    0.4985   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    0.3793   -2.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7755    0.5401    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739   -3.6322    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132   -3.3361   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -1.6321    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -2.5397    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -4.5977   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -5.5875    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513   -3.9402    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -3.6449   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668    0.2995   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7814    1.6381   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    0.2216    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248    1.5807    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1096   -0.2045   -2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6282   -1.6354   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1317    1.3310   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7901    1.0678    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    2.4466    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235   -2.4129   -2.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -2.1662   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8155   -1.0126   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9202    0.1441    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8449   -1.2454    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4457   -0.7427   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    3.2640    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8764    4.0654    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    0.4152    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6955    0.5265   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6869    0.2231   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6580    0.6441    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 19  2  0  0  0  0
  8 24  1  0  0  0  0
  9 19  1  0  0  0  0
  9 25  2  0  0  0  0
 10 25  1  0  0  0  0
 10 30  1  0  0  0  0
 10 60  1  0  0  0  0
 11 23  1  0  0  0  0
 11 30  2  0  0  0  0
 12 33  1  0  0  0  0
 12 36  2  0  0  0  0
 13 36  1  0  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 27  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 28  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 31  2  0  0  0  0
 24 26  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 62  1  0  0  0  0
 34 36  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59507660

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
18
70
27
112
108
124
117
64
107
139
119
13
145
47
129
22
106
80
91
110
90
67
131
121
46
51
146
113
109
132
130
104
39
65
123
136
135
82
54
101
44
55
102
95
127
74
20
21
97
125
76
19
83
84
40
96
134
116
98
99
58
77
45
133
118
78
69
86
63
38
73
92
128
141
35
33
71
62
15
49
26
111
115
43
105
48
41
79
50
144
34
93
53
60
52
103
143
28
59
7
68
5
137
16
72
142
14
8
66
61
36
120
11
87
122
12
31
57
85
23
94
100
25
42
56
89
29
140
24
81
138
75
6
114
17
32
88
126
3
10
37
30
4
2
9
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.08
10 -0.58
11 -0.57
12 -0.62
13 -0.9
14 0.37
15 0.37
16 0.28
17 0.28
18 0.27
19 0.72
2 -0.34
20 0.18
21 0.27
22 0.27
23 0.05
24 0.31
25 0.41
26 -0.15
3 -0.34
30 0.46
31 -0.11
32 -0.14
33 0.16
34 -0.15
35 1.16
36 0.41
4 -0.34
5 -0.56
53 0.15
6 -0.84
60 0.4
61 0.15
62 0.15
63 0.15
64 0.4
65 0.4
7 -0.81
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 13 donor
1 5 acceptor
1 7 cation
3 10 11 30 cation
3 12 13 36 cation
4 6 8 9 19 cation
5 1 11 23 30 31 rings
6 12 29 32 33 34 36 rings
6 5 6 14 15 16 17 rings
6 8 9 19 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
27

> <PUBCHEM_CONFORMER_ID>
038C03CC00000012

> <PUBCHEM_MMFF94_ENERGY>
98.8099

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.823

> <PUBCHEM_SHAPE_FINGERPRINT>
11135926 11 18409440372569982975
11136131 41 18116708521819616131
11991303 11 17676492799737215283
12788726 201 17900566741422605226
13617811 41 18335140886691710509
13631057 29 18272084973002240113
13692114 37 18341044207143203346
14294032 229 18261106327412285804
14394314 77 18342458094252771241
14767858 380 18407761435035659557
15131766 46 15504372459523505372
15328829 1 17603862326007610104
15538507 32 18264770029290078933
15890870 6 18334290990384602691
19311894 1 17985253317506914207
20028762 73 18343860026436170749
20511986 3 17458630077115501104
20775438 99 18128532863037455277
21054139 6 18411979143985289233
21792965 78 18340775828081538654
21814621 53 15697439905889466280
22149856 69 18048626753875958905
23569917 315 18336547101797243106
437795 70 18059579139333608151
57527295 17 17128767625428047390
5912855 24 18055355739547491209
6371009 1 18333452040598899780
6691757 9 18410300216105751530

> <PUBCHEM_SHAPE_MULTIPOLES>
677.17
20.28
4.8
1.83
14.04
4.58
-1.63
-5.05
-6.06
4.33
2.14
-1.56
0.26
-1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1428.799

> <PUBCHEM_SHAPE_VOLUME>
384.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$