7016064
  -OEChem-12282219053D

 28 27  0     1  0  0  0  0  0999 V2000
    2.5217   -1.3481    0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    1.5251    1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959    1.3745   -1.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -2.1176    0.1142 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7039   -1.0562    0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    1.4314    0.1688 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3754    0.1757   -0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    0.6095   -0.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3843   -0.8745   -0.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7098    0.8346    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024    0.2326    0.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6800   -1.1456   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    1.4666   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -1.1080    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436    0.9853   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -1.4728   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    2.4188    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    1.4085   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    1.1057    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    0.3568    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -0.3212   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496   -0.7304   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -2.2255   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -0.7426   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    1.5778    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    2.3820    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -1.3368    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    1.2616   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7016064

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.57
11 0.19
13 0.28
14 0.91
17 0.45
18 0.45
19 0.45
2 -0.57
21 0.37
27 0.4
28 0.4
3 -0.68
4 -0.9
5 -0.9
6 -0.85
7 -0.73
8 0.56
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
3 4 5 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
006B0E8000000001

> <PUBCHEM_MMFF94_ENERGY>
20.0973

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.882

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18338806615107453671
12186901 62 17749674000390209615
12716758 59 18409164377138345545
12932764 1 18113625547091240136
13296908 3 18272373057521337126
15219456 202 18413387652592346756
15279308 100 18188766124351811372
16945 1 18193556662312398896
18186145 218 18337111163851053828
20201158 50 18270685388534713946
20645477 56 18333446543357252445
20645477 70 18272370888468238767
20671657 53 18270975535677824484
20871999 31 18187374207150209701
22802520 49 18411132515742267821
23552423 10 18260553363098915584
23557571 272 18260545658102231764
23559900 14 18270116800233562882
2748010 2 18412539929148203044
31174 14 17915739984421045961
3248919 1 18131347475523596984
58051976 100 18187089420970010815
58051976 378 18264490774779240340
74978 22 18338235968541222968
8030462 33 16877941641803440625
81228 2 18115581694832105409
93112 12 18334576810950000892

> <PUBCHEM_SHAPE_MULTIPOLES>
248.8
6.18
1.93
1.04
0.77
0.23
0.13
1.53
1.29
-0.36
-0.13
0.13
-0.21
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.499

> <PUBCHEM_SHAPE_VOLUME>
150.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$