66229565
  -OEChem-04242407263D

 29 28  0     1  0  0  0  0  0999 V2000
   -0.0539    0.5158    0.7046 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771    1.0352   -0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    0.2939    1.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    1.0752   -0.9451 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    0.9153    0.1360 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2794    0.7391   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -0.2788    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.2549   -0.4507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3782   -1.1191   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -1.6148    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   -2.3431   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    0.5264    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    1.8281    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    1.6342   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   -0.1068   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525   -0.0982    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -0.3515    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    1.0341   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -1.2149   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -1.1656   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743   -1.9125   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -2.3984    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -1.5963   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    1.9058   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    1.2352   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -2.3181    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -2.4185    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061   -3.2542   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285    1.1916   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66229565

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
12 0.66
2 -0.65
24 0.36
25 0.36
29 0.5
3 -0.57
4 -0.99
5 0.27
6 0.23
8 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 12 anion
4 1 6 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03F2953D00000001

> <PUBCHEM_MMFF94_ENERGY>
9.6214

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.663

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18113891620415493308
12500047 106 18341884212678406096
12932764 1 18409728503955159720
13380535 21 18411428336025635662
14144814 61 18273495671556860240
15279307 12 18410294743964338582
15775835 57 18409168835356401868
18186145 218 17275387577489414385
18511873 20 18339917121846362410
18522851 12 18335989748153734470
18522853 266 18411976983690352246
18619055 16 18411415103162688440
20279233 1 15357964694465485576
20645476 183 18410861000688832039
20645477 70 18187640263279009130
20711985 344 16772974509779912928
23598291 2 18334289877412618510
3248919 1 18264190552169906190
528862 383 18191860128908941691
53748568 43 18335424616388451958
74978 22 18200871880644133656

> <PUBCHEM_SHAPE_MULTIPOLES>
234.08
6.49
1.76
1.13
1.36
1.25
-0.11
-1.08
-0.24
-0.12
0.18
-0.08
-0.07
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
419.914

> <PUBCHEM_SHAPE_VOLUME>
152.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$