66218140
  -OEChem-04182403223D

 23 22  0     1  0  0  0  0  0999 V2000
   -0.7175   -1.4218    0.5088 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -0.2313   -0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    1.4767    0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937    1.2546    0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    0.4150   -0.2495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1013   -0.3288    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184   -0.5219   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -0.1631    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -0.7628   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    0.2834   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320    1.0764   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711   -0.9629    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    0.3702    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    0.5739   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    0.3601    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434   -1.2362   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -1.0880   -1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176    0.0445   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -1.4965    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489   -1.2569   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    1.9271    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    1.8008   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    0.4624   -0.5223 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 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66218140

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.46
10 0.66
2 -0.65
21 0.36
22 0.36
23 0.5
3 -0.57
4 -0.99
5 0.27
6 0.23
8 0.23
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03F2689C00000002

> <PUBCHEM_MMFF94_ENERGY>
5.3703

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 15625932158534790605
12251169 10 12324250468089854707
124424 183 18113334211275754474
12932764 1 17095235951737211858
14325111 11 18408042918043018691
14390081 3 18260265256840419099
14445660 50 11025795375268859143
15775835 57 18412261705809843231
177051 138 10159699092501940288
18186145 218 18334572434356973646
190213 19 16630807707636839668
20211469 26 8286193934176465577
20281407 28 10087645900673719355
20653085 51 18413392029522626683
20671657 53 15195563515554769771
20765181 27 17748820834605583022
20871999 31 17417799661362288981
21119208 17 17561082479779767861
21293036 1 18131347539979741907
23402539 116 18272927202965972468
23402655 69 18201721717212030932
23500284 214 17967821522308989369
3248919 1 17489602176891911890
528716 315 16917067776347801719
6333449 129 18114181973089708603

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
7.5
1.28
0.96
2.52
0.03
-0.16
2.28
-1.5
-0.15
0.16
-0.77
-0.13
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.317

> <PUBCHEM_SHAPE_VOLUME>
127

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$