25200879
  -OEChem-06042102503D

 39 40  0     1  0  0  0  0  0999 V2000
    0.1441   -2.2292   -1.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -1.8210    1.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881   -1.2759    0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    2.9177   -1.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -1.4720    0.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522   -1.0458   -0.6414 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    3.7483    0.5014 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.1552   -0.3719 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5176    0.2806   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -1.4921    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -2.2336    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -0.1058    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647    0.1480   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    1.3534    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -1.9897   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336   -2.0428   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -1.4026    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    0.9607    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    1.4201   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    2.2386    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    2.7358   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053    2.4625    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.8469   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    0.4308   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945    0.4130   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -1.9695    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -3.3144    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.2863    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    1.2876    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    1.2372    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -3.0533   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1574   -1.1676   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    0.8024    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3385    1.5954   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    3.0648    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    3.4630    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -1.9878    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    3.5656    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    4.7211    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7 21  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 21  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25200879

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
199
184
6
194
49
157
191
55
164
215
51
46
88
5
54
142
26
73
212
121
65
216
189
28
104
151
238
12
152
110
186
140
156
180
103
207
8
62
243
221
27
99
136
106
33
132
75
208
159
118
183
4
102
58
155
172
128
85
74
14
203
94
213
61
3
192
153
133
113
41
109
13
158
144
211
45
42
53
81
31
112
59
10
7
232
20
174
80
223
119
29
179
182
231
219
105
166
50
161
185
70
39
229
147
47
56
72
86
195
127
173
138
43
60
205
25
139
87
177
217
90
204
196
235
38
190
176
167
107
120
91
40
145
129
236
124
97
30
241
66
95
15
220
9
126
82
141
93
98
210
187
34
37
206
111
143
233
218
240
228
149
123
234
2
222
17
137
84
32
162
44
114
63
96
170
188
117
125
108
169
122
35
175
165
21
178
239
227
16
78
244
64
209
225
171
116
148
18
69
224
168
230
11
150
226
22
134
154
68
197
57
48
77
76
71
19
67
135
198
100
101
242
36
130
214
237
146
24
52
193
89
201
79
163
160
115
23
83
131
92
202
200
181

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.18
11 0.24
13 -0.15
14 0.06
15 0.57
16 -0.3
17 0.66
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 0.57
22 -0.15
28 0.37
3 -0.57
31 0.15
32 0.27
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
38 0.37
39 0.37
4 -0.57
5 -0.73
6 0.03
7 -0.8
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 donor
3 2 3 17 anion
5 6 10 12 13 16 rings
6 12 13 18 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CONFORMER_ID>
018088EF00000001

> <PUBCHEM_MMFF94_ENERGY>
35.0987

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.973

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18052824942040075317
10759866 29 18263650739284605276
11370993 70 18339358690193716445
12403260 363 18411974771845738599
12507557 5 18408601431305740227
12633257 1 18265338317586707669
12978246 48 18268156353315311617
13140716 1 18411145727272530681
13583140 156 17677058928197758267
14117953 113 18051411769199008485
14251764 38 18411980286441321753
14466204 15 18263636278187742010
1601671 61 18339927000814637670
17492 89 18411420639260300447
17980427 23 18270946965075472766
192875 21 18341323418650815863
20715895 44 18266732477436276253
21033648 29 16443055089409238311
21864079 5 18411145748562516743
22749437 52 18342739593980562825
23227448 37 18340769239606143197
23557571 272 17632573825609375267
23558518 356 18335708281677099473
23559900 14 18343579637985900784
345986 75 17027102326126763082
474 4 18336832966208709747
5895379 119 18130798806652959032
5939293 188 18339082579862844796
6328613 192 18335990813927901876
7097593 13 18116144476601892082
9981440 41 17902508525937979000

> <PUBCHEM_SHAPE_MULTIPOLES>
414.33
8.93
3.98
1.12
0.43
2.79
-0.05
1.08
0.22
1.65
-0.16
0.6
-0.03
-1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.398

> <PUBCHEM_SHAPE_VOLUME>
231.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
