5066444
  -OEChem-04262407453D

 61 63  0     0  0  0  0  0  0999 V2000
    0.8473    2.1022    2.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363   -0.1496    0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    2.2650   -2.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385   -0.9355    0.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    0.3125   -1.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130    2.8770   -0.4354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -0.2151   -0.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    4.2360    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.0622    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    3.9954   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063    2.0508    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    2.9941   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869    0.9712    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -3.7126   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -1.8529   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    1.9146   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916    2.0953   -1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    0.9031    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -4.4250    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042    0.9983   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -2.4268   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -2.5652    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -0.4836   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -3.8512    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644   -4.3067   -1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -5.8031    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781    1.2874   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852    0.3552    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    1.0264    2.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7800    0.5916    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637   -1.1484    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2597   -0.6326    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237   -1.5299    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    4.4807    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280    5.1257   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    3.8287   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354    4.8776   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    3.7738   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    2.7096    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    0.1852    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    1.8665   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654   -1.8745   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -2.1447    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -4.3895    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865   -0.9494   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078   -3.6190   -2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -5.2190   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   -4.5374   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -6.2206    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -5.7955    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027   -6.4802   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    2.2870   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    0.0730    2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    0.9822    3.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    1.2327    3.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3194    1.5259    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -0.7455    2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -1.6538    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467   -1.9087    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2379   -0.8356    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048   -2.5725    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 18  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  2  0  0  0  0
  4 28  1  0  0  0  0
  4 33  1  0  0  0  0
  5 23  2  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 39  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 38  1  0  0  0  0
 13 18  2  0  0  0  0
 13 40  1  0  0  0  0
 14 19  2  0  0  0  0
 14 21  1  0  0  0  0
 14 25  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  2  3  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 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
M  END
> <PUBCHEM_COMPOUND_CID>
5066444

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
176
183
245
55
186
82
226
95
88
65
151
137
102
142
89
201
103
109
206
141
94
123
138
120
152
67
96
69
110
218
149
70
77
113
182
165
185
87
91
215
53
144
139
220
161
216
39
169
26
167
64
160
130
170
225
136
49
179
181
192
143
227
129
56
86
106
230
100
131
25
184
205
221
84
79
153
223
104
73
5
163
195
75
236
108
241
246
126
63
4
117
228
209
36
249
188
180
83
68
232
156
128
210
203
90
166
164
116
38
199
234
61
57
146
147
44
198
157
155
239
101
229
3
171
45
212
243
217
121
15
107
224
135
80
177
133
178
202
140
127
187
59
172
93
24
233
50
222
99
105
235
92
114
43
148
200
115
150
46
72
118
231
175
124
48
204
125
112
197
31
54
111
173
162
248
97
242
168
60
132
85
33
20
214
219
240
9
194
159
41
71
81
2
193
13
145
78
154
98
21
174
52
196
119
191
244
19
158
12
34
122
207
208
17
237
28
190
29
14
8
58
27
66
30
51
37
35
211
42
32
74
22
247
213
6
40
11
76
47
189
7
23
16
18
238
62
10
134

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.36
10 0.3
11 0.08
12 -0.15
13 -0.15
14 -0.14
15 0.09
16 -0.15
17 0.62
18 0.08
19 -0.14
2 -0.36
20 0.12
21 -0.15
22 -0.15
23 0.54
24 -0.15
25 0.14
26 0.14
27 -0.11
28 0.09
29 0.28
3 -0.57
30 -0.15
31 0.28
32 -0.15
33 -0.01
38 0.15
39 0.37
4 -0.28
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.37
5 -0.57
52 0.15
56 0.15
6 -0.73
60 0.15
61 0.15
7 -0.54
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 4 28 30 32 33 rings
6 14 15 19 21 22 24 rings
6 9 11 12 13 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
004D4ECC00000001

> <PUBCHEM_MMFF94_ENERGY>
102.1879

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.75

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 17839188754631858534
11578080 2 18191587441878625413
11763715 3 15647614424075323709
12156800 1 16228333756869986762
12160290 23 17475760596476436751
13692114 37 17834688458689289543
14114211 80 18197234717881062604
150020 26 18195221370166657106
151778 21 18339076115657613000
15775530 1 17971741191389659357
15815584 197 18052239727324981590
16728300 4 17678991865281325842
17818456 19 17257094195422129919
20028762 73 18126563646929874871
20101258 96 17691985768748769223
23559900 14 18045501920332967287
42626532 9 17329994590608222523
469060 322 16396912662047113209
5265222 85 18411414026001765988

> <PUBCHEM_SHAPE_MULTIPOLES>
639.82
9.2
7.19
1.82
13.25
7.2
0.38
-0.66
3.19
-6.52
-1.38
-0.45
-0.38
1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1370.394

> <PUBCHEM_SHAPE_VOLUME>
354.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$