4369484
  -OEChem-05042413523D

 22 21  0     0  0  0  0  0  0999 V2000
   -0.3718   -1.2190    0.0943 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046    0.9585    1.3964 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620    0.9297   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    1.3529   -0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161   -0.3817    0.4753 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -0.0754   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -0.6993    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -0.9126   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -0.2089   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390    0.0390   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    0.2169    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    0.2271   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    0.8275    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241   -1.6058   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -0.9896    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -1.4579   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -1.6541    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    0.7656   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776   -0.5238   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993    0.1119    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -1.3259    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369   -0.1095    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4369484

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.37
10 0.23
11 0.57
2 -0.41
20 0.37
21 0.37
22 0.18
3 -0.57
4 -0.57
5 -0.8
6 0.23
7 0.06
8 0.06
9 0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 acceptor
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0042AC4C00000001

> <PUBCHEM_MMFF94_ENERGY>
13.2207

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14261350275713192534
114248 4 14045737132080147875
12346645 44 18272654506981769955
12932764 1 15697707151650191199
14123260 362 17775017768927146761
14445660 50 18411705387365217059
17834072 33 18201151157098515023
18186145 218 18411982429698334022
190213 19 14405187295720864886
20645477 70 17823398423527643547
20711983 171 17417816102164794905
21119208 17 14476961194320861402
22485316 2 10665223765365047458
23402539 116 17703782617881232948
449060 50 18343310236763639235

> <PUBCHEM_SHAPE_MULTIPOLES>
217.35
9.7
1.22
0.93
3.44
0.09
0.08
2.47
1.58
-0.5
0.1
-0.49
0.2
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
383.51

> <PUBCHEM_SHAPE_VOLUME>
142.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$