60158824
  -OEChem-04242418143D

 67 72  0     1  0  0  0  0  0999 V2000
    2.3746   -3.3592   -0.0847 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0903    4.4236   -0.2077 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834    3.5143    1.3831 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3078    4.1868    0.7731 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9776    4.3485   -0.6014 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798   -0.5834   -0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -3.8585   -1.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -4.1441    0.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -2.9354    0.4038 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.4471    1.7484   -0.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -2.5211   -0.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -3.6733    0.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -3.0850    0.3130 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426   -1.8154   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225   -2.0811    1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7084    0.5588   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822    2.1679    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0564    2.8090   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -0.6141   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -4.0077    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -0.7051    1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    0.5717   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814    2.9220    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    3.6366   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -1.8267    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317   -0.6378    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -0.0178    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -3.4663    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.0654    2.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951    1.2370   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204   -2.7320   -1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815    1.2006    1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    1.8472    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -1.7953   -1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778   -0.4095   -1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499   -0.2383   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793    0.7006   -1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1252    2.1528   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7237    1.0427    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    1.9817   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4157    3.5221    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -1.9664    2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424   -2.5764    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    2.7856    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.3083    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243    2.3772   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908    3.4516   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -4.7101   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -4.5817    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    1.4947   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364    3.2133    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009    2.2907    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9875    3.0099   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373    4.4205   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141   -2.7489    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924   -0.6694    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -0.5552    3.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    1.7450   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101   -2.3578   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    1.6780    2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    2.8263    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047   -2.3853   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -1.7526   -2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272   -1.0935    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    0.5810   -2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4060    1.1544    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    2.8403   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 41  1  0  0  0  0
  4 41  1  0  0  0  0
  5 41  1  0  0  0  0
  6 19  1  0  0  0  0
  6 27  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 14 19  2  0  0  0  0
 14 25  1  0  0  0  0
 15 21  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 22  2  0  0  0  0
 16 26  1  0  0  0  0
 17 23  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 24  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  1  0  0  0  0
 20 28  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 27  1  0  0  0  0
 21 29  2  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 29 57  1  0  0  0  0
 30 33  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  2  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 35  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 39  1  0  0  0  0
 36 64  1  0  0  0  0
 37 40  2  0  0  0  0
 37 65  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 66  1  0  0  0  0
 40 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60158824

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
33
70
89
117
94
180
167
151
156
53
38
57
23
147
146
181
50
184
168
169
116
178
39
81
105
11
124
106
13
162
62
37
190
141
161
88
165
163
36
58
95
101
188
15
176
68
136
173
48
28
45
103
52
26
122
104
107
134
35
164
130
84
113
129
17
159
86
63
73
135
115
25
189
7
20
54
69
74
102
71
3
55
144
19
150
91
56
40
43
138
61
4
137
66
157
16
46
148
78
22
128
27
87
98
49
142
191
120
41
118
30
76
97
149
92
179
60
10
79
171
155
166
187
8
18
175
139
119
85
133
131
174
126
24
90
177
154
127
160
192
83
47
158
143
152
65
182
186
111
170
108
110
5
109
59
29
75
1
96
21
32
145
77
140
51
82
112
44
183
114
6
125
121
64
34
31
132
12
172
99
100
67
153
80
123
185
93
14
42
72
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 1.45
10 -0.84
11 0.31
12 -0.23
13 -0.42
14 -0.01
15 0.5
16 0.1
17 0.37
18 0.37
19 0.08
2 -0.46
20 0.54
21 -0.14
22 -0.15
23 0.23
24 0.23
25 -0.15
26 -0.15
27 0.08
28 0.05
29 -0.15
3 -0.34
30 -0.15
31 -0.3
32 -0.15
33 -0.15
34 0.4
35 -0.14
36 -0.15
37 -0.15
38 -0.14
39 -0.15
4 -0.34
40 -0.15
41 1.16
5 -0.34
50 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.17
60 0.15
61 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.65
8 -0.65
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 cation
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 11 12 13 28 31 rings
6 14 16 19 22 25 26 rings
6 2 10 17 18 23 24 rings
6 21 27 29 30 32 33 rings
6 35 36 37 38 39 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0395F36800000002

> <PUBCHEM_MMFF94_ENERGY>
111.4777

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18194118512590597146
10985338 8 18343293769770031146
11479125 193 18337117765590575233
12166972 35 11094724876728319609
12788726 201 17344624834382018705
13111901 51 18338243755269535844
13726171 33 17917438614043513073
13782708 43 11386362643182267308
14713325 29 18115310123913362115
14790565 3 18267304219018473123
15001296 14 18265895748907618869
15274700 147 17034186887255914644
15320295 44 18342453725151854807
15400415 2 18411698764114300549
16067689 134 17119461199480466361
16112460 7 18408601461354836460
16728433 281 18263378043823071732
18608769 82 18338515357135096683
19309040 13 18202281373057100773
23569914 152 17413892941877355060
50677037 204 18261106409048404221
5265222 85 18342176670414331729
5283173 99 18340766047886279472
5776283 40 18270677692639310473
6036956 94 17539983084183638028

> <PUBCHEM_SHAPE_MULTIPOLES>
787.13
17.45
6.77
1.53
12.44
0.36
0.17
24.2
-2.41
-1.16
0.11
-0.59
0.23
-1.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1694.679

> <PUBCHEM_SHAPE_VOLUME>
438.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$