5281542
  -OEChem-04262404193D

 65 68  0     1  0  0  0  0  0999 V2000
   -1.6338   -2.2388    0.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -2.7240   -2.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -1.8529    1.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -0.3619   -0.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -3.9000   -1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078    1.8632   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    0.4232   -0.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    3.2079   -1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    4.9691    0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -0.1379    1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    3.4619    0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -2.0107   -0.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3343   -2.7293    0.8237 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3943   -3.1484   -0.8917 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3185   -4.2391   -0.9634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2894   -4.2232    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -1.1252    0.6081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2105   -2.5472    2.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -3.6364   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -3.0095    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    0.9108    0.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1184    1.3309   -0.6200 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5344    2.7534   -0.2450 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3511    3.7173   -0.3328 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1377    3.1570    0.4130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8545   -0.9263    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    4.0455    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -0.6093    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    0.6381    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0457    1.0784    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0430    0.1337   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    2.4284   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3161    0.5503   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5604    2.8450   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5749    1.9058   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -1.3757   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -5.2208   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -4.7839    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -4.6766    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -0.4309    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -3.1049    2.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026   -2.9372    2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -1.5218    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -4.5457   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -3.5121   -2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -3.3809    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -4.5985   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    0.8312    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    1.2548   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831    2.7718    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    3.8903   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    3.0687    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175    4.1278   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    5.0494    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -0.4715   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -1.4138   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745    4.1172   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    5.6289   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713    1.4110    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    2.5692    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935   -0.9282    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068    3.1719   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1078   -0.1798   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7622    3.9005   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5665    2.2303   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  2 45  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  1  0  0  0  0
  5 47  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7 22  1  0  0  0  0
  7 55  1  0  0  0  0
  8 23  1  0  0  0  0
  8 57  1  0  0  0  0
  9 24  1  0  0  0  0
  9 58  1  0  0  0  0
 10 26  2  0  0  0  0
 11 27  1  0  0  0  0
 11 60  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 32 34  2  0  0  0  0
 32 62  1  0  0  0  0
 33 35  2  0  0  0  0
 33 63  1  0  0  0  0
 34 35  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281542

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.43
10 -0.57
11 -0.68
13 0.28
14 0.42
15 0.28
17 0.56
19 -0.29
2 -0.68
20 -0.07
21 0.56
22 0.28
23 0.28
24 0.28
25 0.28
26 0.71
27 0.28
28 -0.14
29 -0.18
3 -0.36
30 0.03
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
4 -0.56
44 0.15
45 0.4
46 0.15
47 0.4
5 -0.68
55 0.4
56 0.15
57 0.4
58 0.4
59 0.15
6 -0.56
60 0.4
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 10 acceptor
1 11 acceptor
1 11 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
5 12 13 14 15 16 rings
6 3 12 14 17 19 20 rings
6 30 31 32 33 34 35 rings
6 6 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050970600000001

> <PUBCHEM_MMFF94_ENERGY>
120.8697

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.87

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18339372864334197702
10673678 19 18411138039581471665
10675989 125 18411420579394509345
10864689 126 18339369686043613612
11135609 127 18338224969884306669
12769317 202 18410004417165487009
1361 2 18412542124393611981
13944108 23 18264491693575856661
14117953 113 18412262797069244044
14705955 166 17171532304660058235
15082195 135 18269816723753324599
15198563 99 17691990167544776846
15219462 58 17752502098658482898
15320467 1 18410011027131205121
15400415 2 18266176317642351957
15439362 3 18408885144287524656
15484559 13 18341614784921775223
15664445 248 18195529182136352011
15979999 66 17981612559149425486
16067689 302 18410011032459595381
16988056 13 18194404389993078788
17899979 129 18411428280360086669
18681886 176 18196362633625983859
20028762 73 18272090440352935908
21857420 4 17688867536487013540
21860390 5 18268995289166053847
23559900 14 18056464073090450643
2838139 119 18337672034919095079
3298306 158 18338524139245087685
3411729 13 18333448729326177345
34797466 226 18268993099539613743
376196 1 18334857242539971555
38695281 34 18412263969146994241
4066623 53 17910967846475225926
46194498 28 18266736879861774127
5109719 28 18335427846826377233
513532 50 18130508526824558430
5265222 85 18046356489512785061
53794403 172 18410294679703086783
550186 72 16248003190936707221

> <PUBCHEM_SHAPE_MULTIPOLES>
655.72
13.9
7.37
1.29
30.9
1.43
0
15.11
3.9
-8.85
0.79
-0.41
-1.23
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1405.086

> <PUBCHEM_SHAPE_VOLUME>
355.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$