16061136
  -OEChem-06042102483D

 59 58  0     1  0  0  0  0  0999 V2000
   -6.7183    2.1588   -1.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267    3.3557    0.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665   -3.6322   -0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757    3.8867    0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    3.3105   -0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300    1.3780   -0.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6215    1.9637    0.0161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1579   -0.1140   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705   -0.5510   -1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    1.3188    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984   -1.7894   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443   -1.6312   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455   -2.2647   -0.2605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0985   -2.8966   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    0.7506    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -1.2869   -1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    1.0523   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689   -0.0907   -2.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764   -2.2391    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024    1.9282   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879   -2.9222   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    0.1169    1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -1.6763    1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263   -0.4498    1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -1.6693    2.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019    3.0976   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -1.1044    2.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5942    1.5361    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710    1.9089   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2249   -0.3400   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8079   -0.6906    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3718    0.1766   -2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564    1.3284    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   -0.7459    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663   -2.3280    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6325    1.8315   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107   -2.0143   -2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -1.7668   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2436    3.7669   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -3.8481   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0195   -2.8296   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    0.7510   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -2.0649   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    1.6537   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    0.6998   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    0.0760   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -2.7216    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862    2.3272   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2785    1.3442    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -2.0201    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480   -3.7818    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -3.0070   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    0.1017    2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.2191    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693   -4.0028   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.4092    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330   -2.1440    3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078   -1.1352    3.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    4.6490    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 36  1  0  0  0  0
  2  7  1  0  0  0  0
  2 39  1  0  0  0  0
  3 13  1  0  0  0  0
  3 55  1  0  0  0  0
  4 26  1  0  0  0  0
  4 59  1  0  0  0  0
  5 26  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 10  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  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 15  2  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  1  0  0  0  0
 13 38  1  0  0  0  0
 14 21  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 22  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  2  0  0  0  0
 19 47  1  0  0  0  0
 20 26  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  2  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  2  0  0  0  0
 25 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16061136

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.68
10 -0.29
11 -0.29
12 0.14
13 0.42
14 0.14
15 -0.15
16 -0.29
17 0.14
18 -0.29
19 -0.29
2 -0.68
20 0.06
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.66
27 -0.15
3 -0.68
32 0.15
33 0.15
36 0.4
37 0.15
39 0.4
4 -0.65
42 0.15
43 0.15
46 0.15
47 0.15
5 -0.57
53 0.15
54 0.15
55 0.4
56 0.15
57 0.15
58 0.15
59 0.5
6 0.28
7 0.42
8 0.14
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 21 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 26 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00F512D000000001

> <PUBCHEM_MMFF94_ENERGY>
33.0785

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.814

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 234 17767673224406877607
10319926 262 11025793163519048619
11200772 71 18410854369692376079
12422481 6 9439137449942435891
14017579 90 18272940410249988598
14428016 6 18410578405121705240
15082195 135 18342177748182286250
15530120 55 18343021133265590046
21968339 14 18261966129137577546
25122255 55 16128364957461498867
2748736 6 17095250223902948076
2838139 119 18260269620659034930
3459 39 16153430575436903018
44317340 157 18335990791461581115
58902169 19 18264489481888913822
77296 10 18341620338356466213
7918774 8 15339121242614013091
9980921 177 7997425969958788671

> <PUBCHEM_SHAPE_MULTIPOLES>
526.3
20.85
4.65
2.45
2.64
2
-0.75
8.67
13.23
-3.4
0.22
-0.17
-1.22
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1016.896

> <PUBCHEM_SHAPE_VOLUME>
316.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
