21627506
  -OEChem-04262423463D

 54 53  0     0  0  0  0  0  0999 V2000
    7.2440    0.3288   -0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470   -0.1563    1.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501   -1.5704   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -1.3740    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940   -2.3908    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249   -0.6196   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -2.6948   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    1.9226   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.3597    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    1.9525    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402    0.7881   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    1.3590   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    2.4847   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196   -3.5607    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    0.8265    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    1.7252    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267    2.4478    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    0.7870   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523   -3.8722   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375    0.2568    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -0.6035   -0.5696 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.3867   -2.0761   -1.2508 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.8425   -2.3551    0.7732 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.2194   -0.8475    1.4252 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -1.8634    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -3.3434    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056   -1.2134   -1.1701 H   1  0  0  0  0  0  0  0  0  0  0  0
   -6.4237   -0.5580    0.3361 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -1.7447   -0.6206 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -3.1928   -1.2769 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.2222    2.9376   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    1.3079   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    1.9605    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    0.3373    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    2.5755    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    0.9403    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917    1.2045   -1.3153 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.3226    0.7259   -1.4841 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.2907    0.7393   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    2.3772   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    1.9292   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    3.5268   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -3.0527    1.3099 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.2505   -4.5042    0.6908 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -0.1829    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    1.4519    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6386    1.8413    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032    3.0871    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    0.1451   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730    1.8001   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696   -2.9518   -0.7332 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.1811   -4.4146   -1.3552 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -4.4914    0.1267 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.0437    0.0028   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  ISO  8  21   2  22   2  23   2  24   2  27   2  28   2  29   2  30   2
M  ISO  7  37   2  38   2  43   2  44   2  51   2  52   2  53   2
M  END
> <PUBCHEM_COMPOUND_CID>
21627506

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
11 0.14
13 0.14
16 -0.29
17 -0.29
18 0.06
2 -0.57
20 0.66
47 0.15
48 0.15
54 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
3 1 2 20 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
15

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
014A027200000001

> <PUBCHEM_MMFF94_ENERGY>
0.3553

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
10939801 23 18264205993126065608
11200772 71 17972900312905648404
11513181 2 18058729092302290367
13402501 40 18413673521420763246
14251740 79 18343305889892817209
14251757 5 17976274743443601644
14466204 15 18411700988933551632
14647877 51 18196376909701448246
15183329 4 18333730230246674216
16719943 64 18408885169920529266
20609170 92 18043242454214117013
20721686 56 18336271163460202907
21236236 1 18411983571969847464
23559900 14 18269267036121687777
338550 245 18335145284748160694
373842 8 18336821971177334946
5085150 59 18341322336820639650
559249 180 18334574637981580377
59755656 215 18412829071179880454
6138700 20 18339078294060431431
6437827 68 18410856555756428354

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
15.31
4.41
0.86
20.96
4.46
-0.04
-4.7
0.15
-2.29
-0.04
0.25
-0.03
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.761

> <PUBCHEM_SHAPE_VOLUME>
252.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$