49842364
  -OEChem-08092309383D

 35 34  0     1  0  0  0  0  0999 V2000
    2.8453    2.2574   -0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -0.6093    0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051    2.3930    1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -2.6128    1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -1.5500   -0.7906 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    0.7971    0.3968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450    0.6389   -0.2873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4918    1.6022   -0.5340 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.1781    2.4825   -0.7686 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.5274   -0.8770   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -0.6594    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591   -2.2177   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    0.6701   -0.2989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5777   -2.5060   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805    1.8562    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038   -1.6793    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -0.6162    1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358    0.6304    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -0.8101   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354   -0.0757   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463   -1.4904   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -0.6982    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -3.0263   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -2.2495    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194    0.7133   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -3.5052   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764   -2.4917   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -0.7235   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224    0.0147    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2986    1.6380    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015   -1.5126    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -0.6320    2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    3.0150   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074    1.5219    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    0.6458    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
49842364

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
13 0.33
14 0.3
15 0.66
16 0.78
17 0.28
18 0.25
2 -0.43
28 0.37
29 0.36
3 -0.57
30 0.36
33 0.5
4 -0.57
5 -0.73
6 -0.99
7 -0.56
8 0.69
9 -0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 1 3 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
02F888BC00000001

> <PUBCHEM_MMFF94_ENERGY>
8.7011

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10730089 43 18040725774348839612
10763959 59 18337117765410830670
122479 349 18339650056770260050
12596602 18 15141257553953703501
12633257 1 16733542848737245462
12769317 202 18271523113347337419
12778500 126 17241038787320054360
13103583 49 14923952257962730011
13402501 40 18335700503349518749
14123255 352 18411703183841298331
14251764 30 9799683805865665141
14251764 38 18264490757483053933
14774955 27 18343303634992866351
14957384 54 18340204206372258058
15003188 100 18341895177830061999
15537594 2 11386663922015725658
17834072 32 18343308088779097722
20621476 13 18271525411266234200
20715895 44 18411698751224182385
212916 134 16877952594682306091
21315763 76 18202001006002837688
21475661 188 18333453140078170750
22765269 38 18337387154581522749
2838139 119 18412819196706896063
2916195 48 18261114028989565491
474 4 18342177726485760459
5312510 48 18269274569762973313

> <PUBCHEM_SHAPE_MULTIPOLES>
322.05
13.63
3.25
1.07
9.66
0.06
-0.12
12.9
0.28
-0.07
0.36
0.52
0.03
1.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.087

> <PUBCHEM_SHAPE_VOLUME>
195.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
