69136458
  -OEChem-05102410203D

 33 33  0     0  0  0  0  0  0999 V2000
   -2.0281   -1.6832   -0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -0.2488   -0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829   -0.2526    0.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.9680    0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781   -0.6666    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678    0.2685    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804    0.1011    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -0.4705   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    0.3075   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0886   -0.8191    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -0.3424   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    1.6848    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    0.3848   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    2.4119    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    1.7621   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588    0.3089   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -0.7784    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680   -1.4417    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180   -1.1842   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    1.0351   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126    0.7448    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9850    0.8868   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8581    0.5945    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0312   -1.6002    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1583   -1.3018   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087   -0.2497    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -1.4150   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    2.2321    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    3.4852    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    2.3687   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079    1.0336   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    0.7668    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548   -0.9417    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  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 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69136458

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 0.34
17 0.66
2 -0.36
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
33 0.5
4 -0.57
6 0.06
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 17 anion
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
041EF04A00000002

> <PUBCHEM_MMFF94_ENERGY>
35.8375

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.584

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 17988919007325850010
10753850 27 17748819688445505298
11796584 16 17312824896116538699
13533116 47 18343584053449645088
13551218 46 18342458088781241494
13685833 64 18334858324623439723
13690532 89 18410295808999897621
13862211 1 18411419505757393975
14115302 16 17531538662492139374
14251752 14 17749383733584022941
14251764 18 18272372005418042313
15885798 251 18409731755108226828
18006028 8 18412825785097278052
1813 80 17822300037586689014
19141452 34 18130784594221275823
21267235 1 18410580556989633726
21637258 2 17095516314174987523
22079108 93 14405177370199052766
22224240 67 17131825482807347734
23218964 4 18333449846550372309
23253445 4 17561077025635538848
23402539 116 18131346410951872069
23536379 177 16443062785558089709
3004659 81 18113905957438210158
335352 9 18410856581863745247
3472631 163 10159397861293165386
4072396 5 18059859458425805407
4340502 62 14549023177989517845
4463277 17 18409730668418210396
465052 167 18410299124530209319
4990 188 13117997790653641696
5104073 3 18128262379636117347
5207 217 10087634906032143165
5374978 207 18413385445707053008
59682541 35 18339634634048460008
59755656 215 17676481727596050611

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
14.42
1.79
0.69
8.32
0.66
-0.01
-7.35
-3.05
-1.02
0
-0.17
-0.01
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.031

> <PUBCHEM_SHAPE_VOLUME>
189.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$