146153062
  -OEChem-06142410173D

 48 50  0     1  0  0  0  0  0999 V2000
   -2.4800    0.7579   -1.0669 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121   -1.2548   -0.8395 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    0.5112   -1.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    1.6084   -1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    1.4455    1.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3261   -3.7192    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    1.3947    0.3964 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.2310    2.2882   -0.4880 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127   -0.5744   -2.3570 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    0.5780   -2.0915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -2.8836    0.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    2.5810    0.3315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4601    3.5146    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802    2.5968    2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    1.6096    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873   -0.0127   -1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    2.0446    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    0.4604   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    1.8512   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597   -0.5008    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -0.7783   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -1.9370    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -1.7461   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -1.7587    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835   -2.8470   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340   -2.4170    1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226   -2.8125    2.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    3.0913   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718    4.2446    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    4.0672    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    2.0793    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    3.1339    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    0.6734    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014    2.0443    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    0.4701   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -0.2533   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709    2.5866   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969    1.8783    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    2.7827   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626    0.1601    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8569   -0.4508    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -1.9999    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284   -2.6000   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -3.6967    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -1.8489    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -0.8694   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -2.6174   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   -3.1631    3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  5 17  2  0  0  0  0
  6 25  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 27  3  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153062

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.45
10 -0.21
11 -0.54
12 0.42
15 0.36
16 0.23
17 0.57
18 0.09
19 0.3
2 -0.24
20 0.09
21 0.08
22 0.2
23 -0.03
24 0.14
25 0.77
26 -0.2
27 -0.18
3 -0.65
39 0.37
4 -0.65
44 0.37
48 0.18
5 -0.57
6 -0.57
7 -0.85
8 -0.73
9 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 11 donor
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
5 2 11 21 23 25 rings
5 7 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
08B61E6600000002

> <PUBCHEM_MMFF94_ENERGY>
36.4621

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18187916258231397866
10928967 22 18044105566314675522
12422481 6 16844472508397160495
12633257 1 18266186032830735468
12788726 201 18341061786724108790
12824470 246 18410298042235400100
12977781 61 17755538816988524844
13135754 10 17702965663741534169
13383661 66 16883319533806659539
13631057 29 18341344383072146204
14480069 147 17821738229488530858
14866123 147 18129682811220055097
14931854 50 18188496877659001046
15163728 17 11026060344934021687
15664445 248 17316753597397465029
20775530 9 18268431411357148343
20832881 197 18127420162440507075
21033648 29 16702018639378131546
21049683 118 16336951985163679336
21223535 225 9870880543072802330
21279426 13 18340766057330698159
21703447 108 18129098003688233832
23559900 14 18265612272471270445
345986 75 18342180019834610635
376196 1 15979767953321338353
4017518 198 16604894108978586734
437795 139 18262221275484456474
437815 12 18129106791654810879
484985 159 18341909462981076039
5309563 4 18058460970135971631
613672 6 18060411434758826286
633830 44 15791735157433811532
9961470 85 17765988403040716314

> <PUBCHEM_SHAPE_MULTIPOLES>
514.96
12.35
4.46
2.22
11.76
0.95
-0.45
12.15
0.41
-3.91
-2.46
2.64
-0.37
-3.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1038.807

> <PUBCHEM_SHAPE_VOLUME>
302.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
