5365959
  -OEChem-09042100253D

 30 29  0     0  0  0  0  0  0999 V2000
   -4.6931   -0.8547    0.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249   -1.6645   -0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    2.0195    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    0.6664   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579    2.1152   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -0.7571    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    0.5903    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    1.1394    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089    0.2275   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684   -2.1876    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -0.5426   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162   -0.7518   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    2.2091    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    2.8156   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    0.4858   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -0.1407    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996    1.9854   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    3.1272   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -0.6079    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945    1.3612   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    0.7497    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    1.1985    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    0.1756   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -2.9092    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -2.4094   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -2.3535    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966    0.4752    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -0.6998   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320   -1.2384    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775   -1.7366    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365959

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.66
2 -0.57
22 0.15
23 0.15
30 0.5
5 0.14
6 0.14
7 0.06
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 12 anion
3 6 10 11 hydrophobe
5 3 4 5 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051E0C700000002

> <PUBCHEM_MMFF94_ENERGY>
4.1156

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11806522 49 18335139791627660412
12006461 19 18412825789297137480
14123255 352 9871459924789732322
14251705 54 18339925892249039942
14251710 61 18408325492652572443
14251731 5 18267307525927552350
14252887 29 17846224332533444750
14350558 41 18335706056720782476
15352361 1 18410011030908785570
17834072 8 18187636991220720789
19107657 46 18340485578000637270
20281407 28 18339642244145354608
20281475 54 18338520729484504160
20291156 8 18410854352026612426
20621476 91 18266150951759531658
20645477 70 18116986879060544645
20671657 53 17022620866638857004
20871998 22 18271533000625842404
20871999 31 17967529030393329733
22485316 2 18337106778816084128
231179 274 11383841449955247760
23402539 116 17603864452085044628
23500284 5 18341051804813801361
2871803 45 18334290933974631454
4416823 128 18410011039519637228
449060 23 18261955154725632704
83771 10 18409730659865153560
94968 8 18334577953690616466

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.82
2.29
0.69
1.02
0.17
0
-5.55
-0.52
-0.11
0.12
0.01
0
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.506

> <PUBCHEM_SHAPE_VOLUME>
148.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$