60580157
  -OEChem-05122404123D

 69 71  0     1  0  0  0  0  0999 V2000
   -3.9494    1.5541    1.1950 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    0.0846   -1.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581    1.1145    2.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9037    2.6035    0.8924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493   -1.2053    0.1662 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590   -0.0213    1.6064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819    0.2099    0.2110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555   -1.0759   -0.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341   -0.0087   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2726   -2.0289    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358    0.8016    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8756   -1.2191    2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -1.9781   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -0.9462    0.2024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1136   -2.2289   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308   -2.6263    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -1.3726   -1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299    0.7518    2.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -0.5784   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285   -1.5071   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527   -0.9379   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9409   -3.8855    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7045   -2.8669    2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323   -0.6690   -2.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -0.2344   -2.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -0.0998   -3.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    2.0845    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265    3.0128   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    1.5729    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    3.4294   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    1.9895    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872    2.9179   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    3.3634   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316    0.6475   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266   -0.2780   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769   -2.4302    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -2.8839    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294    1.2019    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739    1.6581    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5909   -1.8576    2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851   -0.9484    2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178   -2.9896   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069   -2.1357   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828   -1.0528    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -3.0523   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518   -2.1161   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9746   -1.8213    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637    1.1081    3.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8520    0.1473    3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6774    1.6200    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565    0.3400   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181   -2.0549    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524   -4.7355    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7663   -4.1608    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -3.7213   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020   -3.6122    2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5043   -3.2285    2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174   -1.9450    2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -0.5547   -3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782   -1.6100    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    0.2348   -2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    0.4494   -4.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    3.4178   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261    0.8510    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586    4.1521   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    1.5848    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    3.5223   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    2.6109   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    4.2979   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 51  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 60  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  2  0  0  0  0
 17 24  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 21 25  2  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  2  0  0  0  0
 24 59  1  0  0  0  0
 25 26  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 63  1  0  0  0  0
 29 31  2  0  0  0  0
 29 64  1  0  0  0  0
 30 32  2  0  0  0  0
 30 65  1  0  0  0  0
 31 32  1  0  0  0  0
 31 66  1  0  0  0  0
 32 33  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60580157

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
106
185
28
17
50
36
91
183
99
129
180
206
130
156
189
111
74
112
161
131
90
165
69
88
80
123
207
97
92
60
147
118
110
100
55
109
48
98
151
84
71
205
2
135
6
96
22
178
70
192
45
13
19
158
27
164
210
148
117
212
184
146
38
203
114
124
197
140
26
51
46
169
10
116
113
39
190
61
213
72
157
188
49
95
62
44
133
32
159
12
166
211
94
105
107
63
7
208
168
31
89
139
108
15
85
79
75
191
23
120
67
202
152
181
18
171
40
150
5
68
59
64
76
16
136
9
65
11
138
73
173
21
172
137
122
154
66
193
104
144
142
81
174
155
52
167
126
141
160
33
115
186
176
196
194
121
57
77
103
175
134
145
162
24
56
198
47
41
149
20
34
30
182
8
3
187
119
29
153
143
177
42
127
199
204
200
53
78
102
125
14
86
101
83
195
25
93
37
87
54
132
128
58
35
43
170
201
209
163
4
82
179

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 1.45
10 0.27
11 0.27
12 0.27
13 0.41
14 0.42
17 -0.14
18 0.27
19 0.57
2 -0.57
20 -0.15
21 0.12
24 -0.15
25 -0.15
26 -0.15
27 -0.01
28 -0.15
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 -0.14
33 0.14
4 -0.65
5 -0.81
51 0.42
52 0.15
59 0.15
6 -0.81
60 0.37
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.91
8 -0.55
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 7 donor
1 8 donor
3 16 22 23 hydrophobe
6 17 20 21 24 25 26 rings
6 27 28 29 30 31 32 rings
6 5 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
039C613D00000001

> <PUBCHEM_MMFF94_ENERGY>
67.5908

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.84

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18270120089925629118
10369192 42 15625662838057298342
10930396 42 18262504906313606217
11112241 14 16630234814708164328
11963148 33 17258781946066814655
12422481 6 18131354094305674308
12596602 18 18113891663887457858
13140716 1 18199774512911978453
13583140 156 17767962039867097902
14950920 106 18115852028774680114
15119646 57 13541597934400222058
15264996 154 18263094352621364070
15324884 4 17343814533209776967
17349148 13 17241343377773659346
19315092 285 17676482895594819350
21344244 78 17630347431086519411
21458453 9 18272079522598479832
23559900 14 17913515466002255286
3459 110 18341889671761252400
392239 28 18334010580042336186
437795 139 17677335047071260571
469060 322 18334868194357974611
50009960 94 17977097187370585035
5104073 3 18201441320594268106
56638632 10 15769484443337552066

> <PUBCHEM_SHAPE_MULTIPOLES>
645.44
14.86
4.26
2.64
14.37
1.31
-0.42
-9.91
12.76
-5.97
0.52
2.46
-0.38
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1328.869

> <PUBCHEM_SHAPE_VOLUME>
372

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$