69277657
  -OEChem-04192422383D

 36 36  0     1  0  0  0  0  0999 V2000
    2.1929   -0.5078   -0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    1.7801    0.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    1.2308    1.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    1.3201   -1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582   -0.1897    0.4745 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7435   -1.4662    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989   -0.5239    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509    0.3241   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7397   -0.0500    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -0.2334   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640    0.6144    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -0.9847   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    1.3541   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -2.1345   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -1.2634   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427    1.0754   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430    0.8658    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7193   -1.2113    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    0.2395    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759   -2.1876    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -1.2498    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585   -1.2529    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   -1.0029   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9990    0.6778   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384    0.4656    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266   -1.8178   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    2.3821    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537   -3.0562    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -2.3976   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -1.4850   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -2.2846   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    1.8898   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5064   -1.9376    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6685   -1.7275   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7430   -0.8495    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    1.9038    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 36  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69277657

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 0.08
11 0.42
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 0.66
2 -0.57
26 0.15
27 0.15
3 -0.65
31 0.15
32 0.15
36 0.5
4 -0.57
5 0.34
7 0.06
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 14 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 17 anion
6 8 10 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
042117D900000001

> <PUBCHEM_MMFF94_ENERGY>
40.6419

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.66

> <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 16805603703029872267
12107183 9 17687742740349621793
12236239 1 18335421262156039709
12596602 18 18272653437566419675
12670546 56 17385719162832100397
12916748 109 17775570844349996577
13073987 5 18341330019994736969
13167823 11 18336262362370450267
13533116 47 18408322164032293458
13675066 3 18187645786532819486
13760787 5 18412255134325381311
13862211 1 18341891905566505927
14123238 8 18343303682464112993
14366163 111 11239993460321838326
15183329 4 8142093069880085651
15196674 1 18411700946179187329
17834072 33 18334294279638052055
18186145 218 18040429954629791662
18222031 100 16081092562652046254
200 152 18412261749345026589
20645477 70 18334294228256972870
21150785 3 17530976782170509862
21267235 1 18411143497978924830
23402539 116 18408037408507053479
23557571 272 14979693086770635281
23559900 14 18187088351750104818
34797466 226 16630250302512947925
3545911 37 18410855473730475484
4340502 62 17386002909603736138
465052 167 18411422803912709567
474 4 17677622019975310132
474229 33 18413389856570063119
5104073 3 18341331093804970817
5374978 207 18412821383040363650
537710 114 18413110575862763140
542803 24 14980240656366937393
59682541 35 18338513174341495744
7364860 26 18342734093029406710
8988823 20 16153702158998442164

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
13.49
1.78
0.82
10.84
0.18
0.02
2.93
2.12
-1.24
0.04
-0.64
-0.01
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.769

> <PUBCHEM_SHAPE_VOLUME>
201.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$