25162000
  -OEChem-04182403433D

 54 55  0     1  0  0  0  0  0999 V2000
    3.3167    1.5606   -0.0133 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162   -0.3079    2.4685 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    1.2371    2.5529 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936    1.0339    0.7799 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -0.8583   -2.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.2691    1.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4755    1.6899   -0.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -2.3081    0.1942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    0.0601   -2.2534 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    1.9117   -0.9140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699   -1.0573   -0.2552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0686   -1.0891   -1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    0.1435    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    1.4045   -2.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    1.7808   -2.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    0.0762   -2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199   -3.3969    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -2.6261   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396    0.6810    1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367    0.7096   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -0.1633    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    1.7843    1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715    1.8129   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628   -0.6259    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    2.3501    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -1.0669   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -1.9919    1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.3147    1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -2.4329    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -2.8953    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -0.9578    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -1.9691   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -1.1044   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654    0.8785   -2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    1.3284   -3.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523    2.2005   -2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    2.7380   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    1.0142   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -3.1565    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -3.6687   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -4.2960    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -1.8310   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -3.4791   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016   -2.9388   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079    0.2410    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672    0.3250   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    2.5688   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979    2.1996    2.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5261    2.2521   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136    3.2080    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478   -0.7408   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -2.3745    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -3.1367   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -3.9589    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 34  1  0  0  0  0
 10 15  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  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
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 25  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 50  1  0  0  0  0
 26 29  1  0  0  0  0
 26 51  1  0  0  0  0
 27 30  1  0  0  0  0
 27 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25162000

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 1.45
10 -0.91
11 0.41
12 0.3
13 -0.14
14 0.06
15 0.36
16 0.57
17 0.27
18 0.27
19 -0.15
2 -0.34
20 -0.15
21 -0.01
22 -0.15
23 -0.15
24 -0.14
25 -0.15
26 -0.15
27 -0.15
28 1.16
29 -0.15
3 -0.34
30 -0.15
34 0.37
4 -0.34
45 0.15
46 0.15
47 0.42
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.65
7 -0.65
8 -0.81
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 9 donor
6 13 19 20 22 23 25 rings
6 21 24 26 27 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CONFORMER_ID>
017FF11000000001

> <PUBCHEM_MMFF94_ENERGY>
62.0004

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

> <PUBCHEM_SHAPE_FINGERPRINT>
11552529 35 18268702982181998687
12160290 23 14547022186853863725
12467345 10 18409735070669634713
12553582 1 16008745797208682359
12596599 1 17895466033381378187
12633257 1 18266169544013890562
12788726 201 17131284441218678513
13224815 77 16153417372290592943
133893 2 16227177109450423439
13583140 156 18201716318390732145
13726171 33 17201943593646624288
14251764 3 14548441497498991297
144659 39 17917727806596010569
14957384 54 17704067421558312156
15219462 58 18057025007960346323
15238133 3 17917144975349674058
15484559 13 15657140429730924692
15721738 202 17606408915128538859
17349148 13 14405179573527850855
17921350 177 17203325654229907944
17974551 9 18201710726274617642
20691752 17 17240757393784276042
21033648 29 18118949322648966081
22393880 68 18200882871845148408
23559900 14 17844543114297797150
25222932 49 17196275757704065567
35225 105 17988627593800383485
3633792 109 18261655014501419335
6287921 2 17896054293424315114
8509985 295 17631165295073384853

> <PUBCHEM_SHAPE_MULTIPOLES>
566.86
8.92
3.36
2.6
3.49
1.93
-0.65
-1.51
1.65
-0.05
-0.06
0
-1.22
-1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1176.374

> <PUBCHEM_SHAPE_VOLUME>
326.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$