146152618
  -OEChem-06142410153D

 52 55  0     1  0  0  0  0  0999 V2000
   -0.1037    1.0268    0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -0.2953    0.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -1.2853    0.9120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257   -2.1031    1.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265    0.9734   -0.6815 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605   -1.6906    0.6740 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -1.3784   -0.3649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304    0.7998   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160    0.2580   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2948    1.6289    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2244    1.1544   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8001    1.4097    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -0.4591   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -0.0342   -1.3742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8272    0.3828   -1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -1.5597   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -1.6093    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -2.1835    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174    0.7153   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545   -0.2869    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    0.7053    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    1.6627    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324    0.1913   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655    0.2492    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255    0.6855    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570    1.0424   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072    1.4566   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3111   -0.7815   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591    0.2872   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845    1.3645    1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952    2.6901    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2084    0.6818   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2548    2.0952   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3153    2.2672    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0097    0.5287    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693    0.2728   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485    0.2243   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    1.4472   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -1.7967   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -2.0502   -2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -1.9785    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -3.2710   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    0.1766    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    1.2857    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    2.3826    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383    2.2268   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    0.6516   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    1.1794   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -0.4714   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -0.7377    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040    0.9344    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    1.3590   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  3  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152618

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
13 -0.33
14 0.06
15 0.18
17 0.05
18 0.18
19 0.57
2 0.31
20 0.23
21 0.09
22 0.3
23 0.09
24 0.2
25 -0.2
26 -0.18
3 -0.42
4 -0.23
47 0.37
5 -0.73
52 0.18
6 -0.21
7 -0.21
8 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 26 hydrophobe
1 5 donor
5 2 3 4 13 17 rings
5 8 9 10 11 12 rings
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61CAA00000001

> <PUBCHEM_MMFF94_ENERGY>
34.1072

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.542

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17749389256352789528
10066227 112 18335700563700541868
10674148 151 18409164421005695960
11089746 13 17704348887786605065
11135926 11 18260533525679450494
11315181 36 18411702110284123297
12107183 9 18261111863724830713
12166972 35 11095880484581707002
12788726 201 17845938438035432584
12838862 33 18341596128237585384
13583140 156 17701814603895153227
13914758 101 16271933674956346649
14251764 18 18413383233091838305
14617045 38 18335417959395046710
14767858 380 11527942361771035641
15183329 4 18341328920572617745
15461852 350 17346596413122700661
15537594 2 16732977626419006075
17093844 174 18410008874892796738
17349148 13 12895072928992633267
1813 80 16008468737337403143
19489759 90 12751241419248458670
21033648 29 17988066885640374018
21150785 3 15482670182417536948
21279426 13 18122342376734483645
21298829 104 18202004291858553857
21403212 168 18114457878147645689
21521721 280 18335980983011947080
23035841 295 12179848290542113481
23559900 14 18411696629568470984
2838139 119 17703787008124371337
335352 9 18411416232602028525
3633792 109 16415205550767618958
4017518 198 16845577530742519262
4073 2 18041845133516375586
4169191 19 18411136914010383509
4325135 7 17458343049046315532
5104073 3 18114743857732972449
5385378 56 18337677391444959387
6009941 240 18113902679929848641
6081469 158 14333129659329278784
6328613 192 18410578426633542524
6371380 46 18272365408516912320
6394761 36 18060420210041896456
7226269 152 18201440251194643969

> <PUBCHEM_SHAPE_MULTIPOLES>
499.31
21.8
1.92
1.14
22.54
0.72
0.09
-10.67
-1.88
-1.16
-0.36
-0.66
0.03
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1040.917

> <PUBCHEM_SHAPE_VOLUME>
283.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
