220301
  -OEChem-10101916333D

 28 27  0     0  0  0  0  0  0999 V2000
    2.7678    0.4916    0.1075 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    0.2593    0.5239 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    1.5220   -0.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968    0.0584    0.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778    0.7294   -0.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    0.2583    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -0.4623   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -0.5661   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -0.6682   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584   -0.9456   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   -0.1453   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786   -0.5314    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    0.4324    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019   -0.5920   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -1.4474    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -1.5565    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -0.6846   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734   -1.6165   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535   -0.8403   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586   -1.0113   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -1.9266    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    2.0173   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    0.8036   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1107   -0.8635   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5165   -0.4602    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0887   -1.2679   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899   -0.7951    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5941    0.9461   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
220301

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.46
10 0.23
11 0.28
12 0.28
2 -0.46
22 0.4
27 0.4
28 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.23
8 0.23
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00035C8D00000001

> <PUBCHEM_MMFF94_ENERGY>
17.1032

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18412545414090556359
12815109 37 18411138034685234455
13533116 47 15554175779154205342
14123238 8 13686300175100103106
1420 363 17917999381604642095
14251718 22 18412546521949486675
14251752 14 17168414978910765365
14251764 46 15574714707641776451
17834072 33 18131351955237718724
17834072 8 18408599258801251445
17834076 25 16660363684135216651
187816 3 17095526196973850376
20605781 2 8502372222264307862
20621476 66 18269282270882116665
20645477 70 17131562626772426038
20719005 15 18342460343685972758
20767249 13 18113620088398745042
20767249 213 13542462077234968210
21354914 41 12685091488359756534
23218964 4 18113335306270751767
23402539 116 18411696604114853495
42788 4 18410576192769929039
4463277 17 18335140907849607132
68521 5 18261394408122479125

> <PUBCHEM_SHAPE_MULTIPOLES>
237.05
14.24
1.01
0.77
0.2
0.12
0.06
-1.24
0.53
-0.34
-0.11
0.33
0.03
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.005

> <PUBCHEM_SHAPE_VOLUME>
159.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$