16126783
  -OEChem-06042102493D

 59 58  0     1  0  0  0  0  0999 V2000
    6.7417   -0.5376   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -1.6824    2.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -2.2636    1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457    1.8568   -1.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    1.2172   -2.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    0.2512    0.7809 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3172    1.3544   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -0.7141    1.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4768    2.4010    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375   -1.4378    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234    2.7643    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    2.1879   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    2.2978   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961   -1.4091    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -1.3343    0.7027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6621   -0.3142    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9744    0.9104   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230   -2.0942   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -2.1325   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122    2.0365    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    1.7378   -1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2949    2.2140    1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830   -2.1259   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -2.1738   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7126    2.7642    1.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -2.8765   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971   -2.8976   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4531    0.6942    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805    1.8647   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    0.8979   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -0.1262    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.9452    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   -2.0438   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    3.5857    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    1.1407   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    2.7399   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1152   -1.2265    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120   -1.1989    2.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496    1.7451    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    3.3488   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.8147    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164   -0.8322    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281   -0.0545    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2345   -0.7745   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5854    0.8680   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -2.6540   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130   -2.7053   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110    2.8808   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405    1.2812    2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212    2.9130    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -1.5514    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -1.5830    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8435   -2.8897    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    2.0834    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7733    3.7308    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0323    2.9129    2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -3.4435   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -3.4805   -2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    1.4783   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 37  1  0  0  0  0
  2  8  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  1  0  0  0  0
  3 53  1  0  0  0  0
  4 21  1  0  0  0  0
  4 59  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 32  1  0  0  0  0
 10 14  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 21  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 19  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 17 45  1  0  0  0  0
 18 23  2  0  0  0  0
 18 46  1  0  0  0  0
 19 24  2  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  2  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16126783

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.68
10 -0.29
11 -0.29
12 0.14
13 0.06
14 -0.15
15 0.42
16 0.14
17 -0.29
18 -0.29
19 -0.15
2 -0.68
20 -0.29
21 0.66
22 0.14
23 -0.15
24 -0.15
26 -0.15
27 -0.15
3 -0.68
32 0.15
33 0.15
34 0.15
37 0.4
38 0.4
4 -0.65
41 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.57
51 0.15
52 0.15
53 0.4
57 0.15
58 0.15
59 0.5
6 0.28
7 0.14
8 0.42
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 21 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00F6133F00000001

> <PUBCHEM_MMFF94_ENERGY>
33.0035

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.814

> <PUBCHEM_SHAPE_FINGERPRINT>
12422481 6 18334007276785172036
12467345 10 18411699928103042393
13111901 51 17986687986849416657
14784336 7 17045406329654120551
16110190 28 18335139778362612621
16120349 21 18410854335506236820
22033318 11 18263924350212776776
22122407 14 18336550507299555442
229767 44 18410854408209392631
3117164 225 18340482373918273628
338550 245 18261955262284594156
3680242 22 18261669277686895026
4144715 1 18261966214309332819
7064713 232 18343577447510297227

> <PUBCHEM_SHAPE_MULTIPOLES>
526.3
17.16
4.38
1.74
3.19
0
0.13
6
-10.24
2.74
0.32
0.19
0.24
-2.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1014.68

> <PUBCHEM_SHAPE_VOLUME>
316.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
