58706607
  -OEChem-05042406483D

 47 50  0     0  0  0  0  0  0999 V2000
   -1.6185   -0.2248    0.8459 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0105    2.6925    0.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0389    0.7075    0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -1.1231   -1.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -1.2189    0.1608 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -0.8328    0.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547    1.2133   -0.2806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351    0.6861   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    2.0172    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3901    1.3774   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366    2.6381    1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -0.2244   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -1.5344   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -1.8733   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -2.0924    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -2.9503   -2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -3.4224    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -1.7056    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989   -3.8861    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -3.0177    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    0.5255    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411    1.0777    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748    2.4224   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    3.1631   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187    3.0676   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239    2.5177   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353   -0.3394   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0090    1.2112   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369    2.6646   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    1.9766    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7163    0.8057    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2472    1.4673   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180    3.6622    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545    2.0751    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -3.9304   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -2.8488   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -2.9230   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -4.0950    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -4.9219    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -3.3755    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394   -1.2955    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101    0.4869    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175    4.2141   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452    3.4363    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    2.3595   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5645    3.9093   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158    3.0507   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  5 18  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 41  1  0  0  0  0
  7 21  2  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58706607

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
119
67
135
173
17
29
95
139
129
193
71
146
16
176
49
125
205
215
30
109
122
76
220
43
48
32
65
183
213
68
58
216
14
23
57
104
144
123
61
40
121
187
86
53
87
92
210
136
82
131
96
184
89
162
191
35
12
83
69
168
70
137
175
181
198
217
64
84
59
90
222
188
212
51
33
196
206
4
224
186
120
111
80
117
149
197
13
180
18
97
133
169
106
26
31
88
8
150
179
190
163
209
73
27
36
22
63
174
15
151
91
214
160
98
145
94
177
171
11
140
20
218
195
156
170
116
134
81
108
110
7
55
10
56
85
118
152
143
60
148
113
9
127
138
39
207
185
201
105
221
189
159
25
72
172
77
194
199
203
128
46
155
28
164
24
45
100
38
54
44
102
79
6
66
41
2
154
147
52
142
165
37
141
103
101
219
166
157
107
223
75
124
5
132
126
208
192
93
182
47
211
42
115
74
34
153
3
114
21
50
99
167
158
178
78
200
112
62
130
202
19
204
161

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 0.28
11 0.28
12 0.46
13 -0.01
14 0.05
15 0.36
16 0.18
17 -0.15
18 0.41
19 -0.15
2 -0.56
20 -0.15
21 0.41
22 -0.15
23 -0.14
24 -0.15
25 0.14
26 0.16
3 -0.82
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.4
42 0.15
43 0.15
47 0.15
5 -0.62
6 -0.6
7 -0.62
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 5 acceptor
1 6 donor
3 3 4 12 cation
3 6 7 21 cation
5 1 4 12 13 14 rings
6 2 3 8 9 10 11 rings
6 5 15 17 18 19 20 rings
6 7 21 22 23 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
037FCAAF00000001

> <PUBCHEM_MMFF94_ENERGY>
78.8186

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 2 17843418284350060081
10411042 1 17687461265859279274
10439779 11 18122613114768480936
10483366 6 18265629702102802054
10937287 8 18337675320837822578
11408170 253 15592464480143075076
1200032 147 18186807993565384760
12107183 9 18188757458299649048
12788726 201 17978779435232722579
12888983 3 17391064843151110485
13540713 5 18339905082995808495
13590594 115 17688027514209875290
13878862 14 17970891285843809413
14251764 75 18341622503178550433
14790565 3 18336550516190371044
14849402 71 18263083211017664754
15021287 119 18050556349237260531
15064981 113 17274838947674734044
15142526 21 18259987063388008867
15163728 17 17703241619996252517
15439362 3 18411421718235393582
15475509 8 18198349447232745622
15513586 35 15869711701927089908
16120349 67 18192169268218171700
16760501 71 18335425647370591577
1768 23 17630625431329076209
21033648 144 18260543399492142759
21298829 104 18411416233035032120
22122407 14 18120948213529613753
23569914 152 17843431517813809508
23845131 108 18114183051153387387
245318 6 18261127282678919077
24771293 8 18269250436874715058
283562 15 17974282419916992923
3388396 114 16901860705591443812
3472631 163 18343022198417407469
38570 142 18337966631458517862
397830 11 18041013817348664177
44802255 64 16986603211546197124
474 4 18335698338643569610
5048184 11 18410857702343949840
5104073 3 17967529090633752538
57724786 102 18267866082218528991
59124914 9 18409449224123378000
6034566 193 17970644092927082204
6058803 2 18268970060523765663
6328613 192 17826796143167002300
633830 44 18411133649988375478
636775 72 17981040040700263592
7288768 16 17968096472835057099
9981440 41 18190739924244778698

> <PUBCHEM_SHAPE_MULTIPOLES>
508.14
14.33
5.2
1.13
3.55
1.67
-0.28
-19.5
-0.05
-3.13
0.45
0.87
0.56
-3.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1085.615

> <PUBCHEM_SHAPE_VOLUME>
284.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$