146152970
  -OEChem-06142410173D

 54 56  0     1  0  0  0  0  0999 V2000
    0.7627    2.3667    0.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    0.9091    0.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   -1.3736   -0.3338 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -0.6377    2.2787 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -1.4750    2.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -0.3868    0.3713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0438    1.8602    0.4354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2867    1.0496    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194   -0.4252   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    3.0944   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -2.7459   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1121   -1.2884    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824   -3.5636   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6693   -2.6052   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.2319    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    4.0217   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    2.6931   -1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    0.0834    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    0.5706    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -0.5380    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303   -1.0315   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.1181   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273   -0.6360   -1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5068   -1.0558   -2.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -0.5226    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    2.1520    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    1.1194   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    1.3743    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -1.2154    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -0.5486   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    3.6581   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   -2.8936    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -3.0476   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6127   -0.4379   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640   -1.2258    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639   -4.4414    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -3.9141   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0609   -2.4879   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827   -2.9749    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204    3.5719   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460    4.2909    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    4.9500   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236    2.3124   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    1.9595   -2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    3.5781   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -0.3793   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295   -0.6640    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    1.3262    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063    1.0861    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417   -1.1228   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294   -2.0465   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298   -0.0217    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    0.8913   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320   -1.4283   -3.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  3  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152970

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
11 0.27
12 0.27
15 0.57
18 0.06
19 0.09
2 -0.66
20 0.23
21 0.09
22 0.2
23 -0.2
24 -0.18
3 -0.81
4 -0.21
5 -0.21
54 0.18
6 0.27
7 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 24 hydrophobe
1 3 cation
3 10 16 17 hydrophobe
5 2 6 7 8 9 rings
5 3 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
08B61E0A00000001

> <PUBCHEM_MMFF94_ENERGY>
39.5287

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18199190757335343375
10622 236 17606373502891328754
10670039 82 18409174294708793550
10692045 39 9438589863562033076
11056379 131 18411422778242827173
11315621 246 18411143536728453070
11545043 162 17704076153627335594
12342043 65 17632303388819856638
12422481 6 17203048603228002319
12616971 3 17241890879046417008
12788726 201 18333168370935839339
13009979 54 18199762504225416241
131258 43 18050305939463128957
13402501 40 17703520938836844110
13540713 4 18201703068807391448
13673619 4 17203342100287353974
13690498 29 18408892827635773372
13757389 114 18192724345101693269
13782708 43 17561367283652169182
14556957 393 17240488000312861998
14767858 380 17749113326711705458
14866123 147 18338504245943003737
14930077 153 16805319960347515437
15042514 8 18409718561717676041
15250474 111 18115856430567578098
15324884 4 17702924969227364456
15537594 2 18334018276180950667
17539 30 18264467569456146325
1813 80 18188762980883851125
193927 3 18270961361916930859
20403669 9 18340197591911963563
20775530 9 18263919011663710243
21065201 7 18272082748066015218
21315759 148 17489588970110050826
21641784 216 17967532372088681524
22393880 68 18410013204969248404
22849339 104 18340488842091477325
23559900 14 18343012311419152720
249057 25 17530962467771966312
255183 451 18052542363874578455
268830 7 15719961194646876976
3004659 81 18335136548341809071
3421961 26 18122612023556052857
44880168 125 17632296795670979383
46194498 28 18059579126923329412
57262259 84 18115003278764819981
6058803 2 17606391065164971768
6700243 42 18269008505154827620
6823239 73 18130788958593688282
6898599 12 18188491259404148869
7237137 82 18186796963577626573
999808 66 16845023329584751166

> <PUBCHEM_SHAPE_MULTIPOLES>
468.12
14.61
4.09
1.89
16.74
1.84
-0.52
-12.3
-6.7
-8.53
-1.14
4.77
-0.35
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
951.661

> <PUBCHEM_SHAPE_VOLUME>
273.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
