5283141
  -OEChem-09042100353D

 48 47  0     1  0  0  0  0  0999 V2000
    2.8067    4.0730    0.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -2.5817   -1.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   -3.5464    0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    0.3214   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    1.7530    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758   -0.7556    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    2.8210   -0.1670 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7733   -2.1742   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464   -3.2172    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    2.5304    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -2.1224    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186   -1.0683    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    2.4400   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -1.6712   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977   -0.6868   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    1.7920   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    2.1675    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455    0.5626   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    2.0773   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -2.7143   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    0.0431    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    0.2961   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763    1.7698    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    2.0370   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0755   -0.4704   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -0.7599    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    2.9308   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -2.4524    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -2.1913   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695   -2.9910   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251   -3.2537    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829   -4.2093   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    2.4004    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787   -2.4026    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -3.0365    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    3.9745    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259   -1.4801    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -0.2104    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    2.5749   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943   -1.4379   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -0.7711    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0470   -1.4731   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478    1.7673    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063    2.6510   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    2.0256    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308    0.7161   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    2.2223   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -3.2360   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 36  1  0  0  0  0
  2 20  1  0  0  0  0
  2 48  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 14 20  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  2  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  2  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283141

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 -0.29
12 0.14
13 -0.15
14 0.06
15 -0.29
16 0.28
17 -0.15
18 -0.29
19 -0.29
2 -0.65
20 0.66
3 -0.57
33 0.15
36 0.4
39 0.15
42 0.15
45 0.15
46 0.15
47 0.15
48 0.5
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
3 2 3 20 anion
4 11 12 14 15 hydrophobe
4 4 5 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509D4500000002

> <PUBCHEM_MMFF94_ENERGY>
10.4927

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 17833271196015184044
10759866 29 18115884043049292140
107951 10 17458615766489744993
12422481 6 18265075612276185065
12645989 146 18270961215656688166
13402501 40 18338797793128667431
14251764 38 18413110563114569741
14466204 15 18265046925789278826
14617045 38 18193007134031862613
15006816 218 18412267216332076781
19591789 44 18410008832191108317
20621476 13 18411419522641974402
23559900 14 18410567370986854584
3014063 31 18338235955804066114
6433294 58 18338237171416999976

> <PUBCHEM_SHAPE_MULTIPOLES>
393.98
9.71
5.48
0.89
1.07
0.51
-0.05
-2.87
0.49
4.15
0.24
-0.37
-0.35
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.22

> <PUBCHEM_SHAPE_VOLUME>
243.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$