146149746
  -OEChem-06142410133D

 43 44  0     1  0  0  0  0  0999 V2000
   -5.4587   -2.2105    0.2836 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -3.4910   -0.4173 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048   -1.7768    0.8598 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477    0.3043   -1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257    0.8743   -2.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    1.3699   -1.5753 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    2.1294   -0.6498 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    1.4449    0.8311 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503    0.7743   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    0.5583   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695   -0.1564    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785    1.1368    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712   -1.4872   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    0.9004   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406    0.1530   -1.1236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5471    0.8063   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    1.4319    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -1.3318   -1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    0.8198   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -2.3786    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    1.4049    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630    2.0304    1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    2.0169    2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836   -2.2136   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8372   -3.1101    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    1.0200   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -0.5122   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801   -0.3380    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    0.3098    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    2.2178    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    0.6888    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585   -1.3082   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912   -1.9855   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124    0.2299   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    1.9108    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341   -1.7084   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -1.4318   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    0.3524   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2827    1.4025    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    2.5105    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630    2.4828    2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876    0.4680   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023   -3.7588    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  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 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 20  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  3  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149746

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.34
10 0.09
11 0.09
12 0.06
13 0.2
14 0.57
15 0.42
16 -0.14
17 0.12
19 -0.15
2 -0.34
20 -0.2
21 -0.15
22 -0.15
23 -0.15
24 1.02
25 -0.18
3 -0.34
35 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.4
43 0.18
5 -0.68
6 -0.21
7 -0.21
8 -0.55
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 25 hydrophobe
1 4 acceptor
1 5 acceptor
1 5 donor
1 8 donor
6 16 17 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B6117200000001

> <PUBCHEM_MMFF94_ENERGY>
49.4563

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 12324505576594657585
10912923 1 18342185457796223384
12107183 9 18193844743307656720
12616971 3 18337119956065911856
12760667 363 18059018423174481023
13073987 5 18341896320502625384
1361 4 18188493613257281690
14211702 104 18271811194553968310
14844126 61 17632290160483816455
15250474 111 18412263900717992738
15880784 105 18186237338208200796
17844677 252 16343709837279110048
17857418 61 18410572847723693506
18393751 57 9150630036559384223
18927931 339 17632305604949102893
19958102 18 17968373541275788590
20101258 96 17631744871399695377
21033648 29 15625942002241370856
21033650 10 16153978041748405644
220451 1 18335997414834083116
22061861 79 17385729063084983136
2303208 19 15841287990614296348
23559900 14 18270953665604828241
23569914 152 16450059901938870662
2838139 119 9582982128599684547
329604 57 18271248330045724804
34797466 226 15430902989307868860
3504750 166 18122900929079405952
4015057 19 17822582710744029208
439807 62 18335984263523117635
484985 159 18272373105510198103
497634 4 18336833086573601261
5104073 3 17917713509008896904
531348 171 17968935275811143453
5326457 24 18334013912852769630

> <PUBCHEM_SHAPE_MULTIPOLES>
465.99
17.45
3.25
1.72
24.24
2.82
-0.03
10.63
-0.95
-0.35
-1.02
-0.76
-0.5
-4.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.164

> <PUBCHEM_SHAPE_VOLUME>
266.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
