146152638
  -OEChem-06142410153D

 45 46  0     1  0  0  0  0  0999 V2000
    2.8595    0.8538   -1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207    0.1322   -1.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235    2.1055   -0.5659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    1.0470    1.6567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646    1.7706    0.6534 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790   -1.5010    0.7438 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    0.4275   -0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9603    0.7519    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    1.8287   -0.7683 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2562    2.0354    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    0.7040    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -1.0453   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296    1.0735    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816    1.2505   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266    1.7715   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -0.4916   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -1.7980    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -1.0748    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105   -2.9575    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978   -2.9642   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -3.9198   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    1.0451   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156    0.8633    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.0187    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    2.7531   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    2.2402    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556    2.8737    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -1.5956   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889   -1.2417   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    1.7299    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    0.1770    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718    2.7080   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    1.1440   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -0.4976   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006   -0.4374   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793    3.0167   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4649   -1.7943    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -1.8876    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857   -1.4592   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948   -1.4302    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589    0.0153    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233   -3.2970    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530   -3.4708   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -3.2777    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9062   -4.7672   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  3  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152638

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
11 0.23
12 0.27
13 0.09
14 0.57
15 0.3
16 0.09
17 0.2
18 0.27
19 0.27
2 -0.57
20 -0.2
21 -0.18
3 -0.73
36 0.37
4 -0.21
45 0.18
5 -0.21
6 -0.81
7 0.28
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 donor
1 6 cation
5 1 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61CBE00000001

> <PUBCHEM_MMFF94_ENERGY>
28.7054

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.461

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18335420175376651390
10622 236 18266731562386975791
11552529 35 18201158857911624873
11796584 16 18342746178265531052
12107183 9 18338524019413810889
12174731 88 17899684670556206202
12523318 42 18060418045251727011
12596602 18 17988923375566020650
12633257 1 18201450142245785689
12839892 36 18201721742997912919
12892183 10 18058160803150299977
13103583 49 18343026549214198112
13167823 11 18334301993504947201
14178342 30 18200893841508230933
14251751 18 18410292489011134170
14848178 5 18264757926003043487
14950920 106 18060700602164583761
15188451 53 18131343142328714087
15250474 111 18409732880257796263
15537594 2 18115040639946517850
17492 89 18193559089296137651
17780758 139 18272367546957243665
17857418 61 18408319969208663150
19141452 34 18410579448898789637
193927 3 17458920231799078504
20281475 54 18335707182160690629
20681677 274 18343300396392755873
20843269 155 18197494241285815415
21033648 29 15769507443283424217
21637258 2 17677047937487450952
22620623 9 16661189374296847517
23503958 8 18342459296236231153
235170 7 13406793320145537273
23559900 14 17916608473626105037
2838139 119 9439393645422110898
2916195 48 13038890102114855184
312425 54 18272646814383873296
314194 84 18114190735150020472
316301 35 18410851101063553546
3472631 163 8862402915581796555
351380 3 17676775287940631056
393628 179 8572983937465473502
4098825 35 10953727876983820192
4259306 186 16950849094443167752
4283 87 18113894927387610026
46194498 28 13696454199389929750
5104073 3 18059861705015760185
559249 180 18334859394919589905
56633871 153 18337675200589619107
5924683 9 18343021133956535983
633830 44 16805326612956722909
76465 3 18335983146520040189
7808743 9 8574448512553624143
9981440 41 16414928422830685141

> <PUBCHEM_SHAPE_MULTIPOLES>
400.51
14.13
3.77
1.24
3.22
3.73
-0.01
11.04
-3.39
-3.05
0.31
-0.15
-0.19
-2.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.625

> <PUBCHEM_SHAPE_VOLUME>
238.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
