7009567
  -OEChem-06042102473D

 36 35  0     1  0  0  0  0  0999 V2000
    1.9015    3.5082   -0.2014 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -1.6896   -1.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631   -1.5560    1.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759   -0.7546   -0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -0.4337   -1.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    0.0189    0.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -1.1027    0.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    1.4493    1.4314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -0.6463   -0.5108 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9774    0.8407   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.8140    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -1.9886    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878    0.3707    0.5375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2238   -1.5906   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    1.7761    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -0.9652    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -0.0136   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    3.5908   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -1.2262   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    1.0004   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    1.0850   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -1.1787    2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -0.4815    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -2.4259   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -2.7823    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    0.7682   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -1.0800    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    1.5499    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    1.6710    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746    2.2672    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327    1.7392    2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113   -1.7669    1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    4.6062   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    3.3605    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    2.9049   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -0.6934   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
  5 36  1  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  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>
7009567

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.46
12 0.06
13 0.33
14 0.57
15 0.23
16 0.66
17 0.66
18 0.23
2 -0.57
27 0.37
3 -0.65
30 0.36
31 0.36
32 0.5
36 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.73
8 -0.99
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
3 3 4 16 anion
3 5 6 17 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
006AF51F00000002

> <PUBCHEM_MMFF94_ENERGY>
22.4737

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.942

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18120659033080542380
12507557 5 18410013251675558899
13134695 92 18334571318008400636
13583140 156 18113622321877152731
13618510 140 18051138282550374325
15279308 10 18127132107046352382
15295992 7 18187370960450423891
18981168 100 18046065123103948140
192875 21 18343299258368340329
20671657 1 18267308805706396476
20681677 76 18117282664694465891
21130352 189 18408603660567846580
23402539 116 18270955761395517311
23557571 272 16343706499914941091
305870 269 17975696413692516228
3286 77 18259982678378860471
3524813 1 17894621535594999861
4175511 71 18410867551030799372
474 4 18342185427630712539
5939293 188 18339936925856564472
6438718 38 17985264062813188773
74978 22 18337955704877314474
9981440 41 17546436139100783112

> <PUBCHEM_SHAPE_MULTIPOLES>
334.97
6.79
3.43
1.26
2.15
3.87
0.05
-0.75
-0.33
-2.54
0.01
0.52
-0.35
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
633.742

> <PUBCHEM_SHAPE_VOLUME>
207.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
