72676759
  -OEChem-04262402113D

 68 72  0     1  0  0  0  0  0999 V2000
   -1.2045    4.4924    1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472    0.4347    1.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    2.2519    0.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911   -1.8681    0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    0.8658   -1.0838 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.0830    1.8039   -0.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    0.4722    0.5944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472   -2.3899    0.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    2.8936   -0.7540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1111    1.6178   -1.6119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8218    2.5560    0.4950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9475    1.7149   -0.1009 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4802    3.1144   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126    0.9449   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210    3.7929    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    0.8159    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466    0.3958   -2.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -0.3089   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    1.4741   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    0.0563   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -0.7533   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6806   -0.4049    1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283   -0.4464   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1122   -1.6366    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -3.3359   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726   -3.2052    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -4.2478   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629   -4.1647    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -0.9238   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -0.4463    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   -1.4013   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7990   -0.9238    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575   -1.4013    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418   -1.8392    2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535    3.7530   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    1.8933   -2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942    1.9722    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952    2.3667   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    3.7929   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    3.4890    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    3.5113    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    4.4618    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243   -0.2663   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -0.1976   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268    1.2232   -2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871   -1.0079   -2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -1.7847   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3020    0.8825   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475    5.2737    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5670    0.1706    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526   -0.6732    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6757   -1.2938   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8002   -2.2486    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4107   -2.8374   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1643   -3.9212   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -3.7747    1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049   -2.6123    1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -3.8939   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -5.2742   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269   -5.1465    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -3.7749    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916   -0.9272   -2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756   -0.0831    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166   -1.7710   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497   -0.8963    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872   -2.4854    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753   -0.8145    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2549   -2.2458    2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 49  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 48  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  2  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 31  1  0  0  0  0
 29 62  1  0  0  0  0
 30 32  2  0  0  0  0
 30 63  1  0  0  0  0
 31 33  2  0  0  0  0
 31 64  1  0  0  0  0
 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72676759

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.68
10 0.41
12 0.33
13 0.3
14 -0.03
15 0.28
16 0.57
17 0.27
18 -0.15
19 0.62
2 -0.57
20 -0.01
21 -0.15
22 0.3
23 0.03
24 0.27
25 0.27
26 0.27
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 0.28
4 -0.36
46 0.15
47 0.15
48 0.37
49 0.4
5 -0.81
6 -0.47
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.73
8 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 donor
1 8 cation
5 5 9 10 11 12 rings
5 6 9 10 13 14 rings
5 8 25 26 27 28 rings
6 23 29 30 31 32 33 rings
6 6 14 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0454F59700000001

> <PUBCHEM_MMFF94_ENERGY>
96.4843

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.443

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17986972764729999841
10254770 206 18341331180343379507
11135609 99 18408039619908938838
11136131 41 17619624022106750576
11211813 140 18260820518956128203
11227150 75 17054965385283940079
12422481 6 17775294897033483583
12838863 1 18270674390094926751
13690498 29 17530678792859572677
13782708 43 17894629275067966508
13944108 23 8787286471236631031
14068700 675 18335703866223891769
14347329 18 9583524191747292422
14705955 166 17202496502746917777
14844126 61 18337399249399631633
14856354 85 18272089341036350988
14950920 106 18131638893360238985
15163728 17 8574170353312726097
15320291 9 17689156037925750942
15320294 125 18187372004381197647
15728490 51 18336830896440427556
17913733 40 16415489233010075574
18603816 31 17967812730442564155
19611394 137 18272930510402072680
20028762 73 18413111683896234822
208703 8 18114463474126926203
21133410 171 16553094424051376959
21458453 9 17845367911448484178
21585480 29 17773021180191589958
22956985 138 18124310773089652081
23569914 152 12398785198044114712
2747138 104 18273214175991373824
2838139 119 9079118821599610052
32027 91 18196931287695965089
392239 28 18340778099691158097
397830 11 18342447171881139032
45377200 153 18337965502589883918
4616759 239 18057873663823597450
463206 1 18263656224300798915
484985 159 18334853866848488597
5080951 261 18115018607160136469
5104073 3 18272930561667581112
9896288 288 18197787591957369073

> <PUBCHEM_SHAPE_MULTIPOLES>
656.3
17.92
5.18
1.85
27.51
0.36
-0.1
20.78
-7.94
-7.82
-1.17
0.21
-0.1
-1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1415.351

> <PUBCHEM_SHAPE_VOLUME>
365

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$