135241065
  -OEChem-06142410133D

 48 50  0     0  0  0  0  0  0999 V2000
    1.2805    0.6605   -1.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0019   -0.5321    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    2.1149   -0.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689    2.1883    0.8860 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    0.3375    0.5870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286   -0.1575   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0438    0.9656    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798   -1.5278   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    0.9686    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5401    0.7807   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2865   -1.6139   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422   -0.0253   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    0.8285   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9060   -0.2822    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508    0.6125    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    0.1686   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614   -0.0980    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579   -0.9790   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077    0.2167    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970    0.5364   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    0.2896   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943    0.0230    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2828   -2.2272   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -3.2484    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3867   -0.0720   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256    1.9404   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8673    0.9911    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5809   -1.7157    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2739   -2.3262   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7661    0.9097   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0989    1.5566    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6617   -2.5740    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5016   -1.5877   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.0001   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    1.7267   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8438   -0.6101    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -0.0574    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664   -0.9672    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -0.3164    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    1.4320    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    0.2268   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -0.2485    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4279   -0.3101   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   -1.2008   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    0.4358   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336   -0.0357    2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    0.2691    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2474   -4.1541    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 17 22  2  0  0  0  0
 17 42  1  0  0  0  0
 18 23  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  3  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135241065

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.27
11 0.27
12 -0.14
13 0.09
14 0.09
15 0.06
16 -0.15
17 -0.15
18 0.2
19 0.12
2 -0.9
20 0.57
21 -0.15
22 -0.15
23 -0.2
24 -0.18
3 -0.21
36 0.36
4 -0.21
41 0.15
42 0.15
45 0.15
46 0.15
47 0.37
48 0.18
5 -0.55
6 0.14
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 24 hydrophobe
1 5 donor
6 12 16 17 19 21 22 rings
6 2 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
39

> <PUBCHEM_CONFORMER_ID>
080F9D6900000001

> <PUBCHEM_MMFF94_ENERGY>
41.8841

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15985099730639123266
10066227 49 18410573950992945922
10299344 5 18411982463936772439
10666366 153 17894907386900616686
11315181 36 18335138739887946713
11638347 137 18410859862949967515
11719270 70 17561367270788035158
12236239 1 18273496792559155085
12616971 3 17561355189403643044
12838862 33 15123503667487179525
13533116 47 18413106165743350368
13668630 136 18408321069179506194
13885169 127 18410011009992942829
13914758 101 18340771446591923713
14216079 64 18260266309703797778
14251764 18 13984379981135674077
14251764 46 17676485073713164616
15131766 46 17842267357769139272
15183329 4 15574712499622469351
15510794 2 17894634773158784338
15716309 27 18272369802221086999
1577012 14 17418086667977666036
17093844 174 12967130515511264839
19301679 30 17702106864431594822
20165401 70 18343298142268564398
2026 5 18043244644690363130
21130935 74 18410575119165573658
21267235 1 16660368086846083805
21315763 28 18413388730829624137
21344244 78 17560794396082792016
21521721 280 10087639304031376716
21792934 111 15698002894539713162
2215653 11 17603589617212208898
23198884 109 18335139808839061545
23536379 177 18411418427783932161
23559900 14 18266174114455004489
23569943 247 18116430332883043162
28498 318 18335137561874664430
33532 11 18409165494120278558
34797466 226 17385725824917220772
5104073 3 15194743211293100438
5283156 175 17988926656203726603
59682541 35 13470398985544189927
59755656 215 17168142321633925362
59755656 520 18343013433033241303
6438161 24 18187922842990938090

> <PUBCHEM_SHAPE_MULTIPOLES>
468.12
26.65
2.05
1.05
4.97
1.17
0.03
12
-0.98
5.46
-0.14
-0.19
-0.12
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.774

> <PUBCHEM_SHAPE_VOLUME>
265.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
