16061135
  -OEChem-06042102483D

 59 58  0     1  0  0  0  0  0999 V2000
   -6.4931    1.6362   -0.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6323    3.5111    0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -2.1663    0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -3.3158    0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -3.2348   -0.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    1.3683    0.5319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6499   -0.1641    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624    2.1102    0.3653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0084   -0.6808    1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    1.6973   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -1.5179    1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -2.1160    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -2.4089    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    1.2996   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -0.8133   -0.0008 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9908    0.0260    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163    0.2897    1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -0.7690   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.9048   -1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272    1.3943    2.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -3.0278    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470    2.4999    1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -0.3725   -1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    0.4931   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528    3.5573    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -0.2999   -2.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    0.0994   -2.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2652    1.7889    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6792   -0.5482    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1859   -0.5836   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    2.0036    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749   -0.3593    2.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    1.7383   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6735   -1.8177    3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   -1.4617    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -3.0553    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5722    2.6021   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403    3.7874    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -1.4792    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043   -3.1043    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844    1.2519    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314   -0.4883    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8286    0.9660   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7821   -0.4970   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1582   -0.4648    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659   -1.0739   -2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    0.9548   -2.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588    1.5109    3.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436    2.1230    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.9604    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -0.0860   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    0.4630   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235   -2.2010    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    3.1458   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205    3.9932    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    4.3671    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -0.5827   -3.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.1327   -3.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -3.7060   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 37  1  0  0  0  0
  2  8  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  1  0  0  0  0
  3 53  1  0  0  0  0
  4 21  1  0  0  0  0
  4 59  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 32  1  0  0  0  0
 10 14  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 21  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 19  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 17 45  1  0  0  0  0
 18 23  2  0  0  0  0
 18 46  1  0  0  0  0
 19 24  2  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  2  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16061135

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.68
10 -0.29
11 -0.29
12 0.14
13 0.06
14 -0.15
15 0.42
16 0.14
17 -0.29
18 -0.29
19 -0.15
2 -0.68
20 -0.29
21 0.66
22 0.14
23 -0.15
24 -0.15
26 -0.15
27 -0.15
3 -0.68
32 0.15
33 0.15
34 0.15
37 0.4
38 0.4
4 -0.65
41 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.57
51 0.15
52 0.15
53 0.4
57 0.15
58 0.15
59 0.5
6 0.28
7 0.14
8 0.42
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 21 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00F512CF00000001

> <PUBCHEM_MMFF94_ENERGY>
32.9358

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.814

> <PUBCHEM_SHAPE_FINGERPRINT>
10939801 23 17752227194985704172
11112241 14 18130510743380818215
11479125 193 17487882609589494120
12422481 6 17822581507694003495
12712778 12 18333740130357443993
14951699 99 18338804536908076972
15160629 35 18046335337278796537
21641784 216 13183021795749925890
255183 451 10589460805212297917
3459 110 18197774612776917480
3882209 13 17618499222033730783
397830 11 18410012178071176976
4173938 306 17968363547693850741
5085150 59 18040153994665337223
513202 73 14706925134029570255
5364581 5 18340768259784718865
6034566 193 16558467612367857364
6443934 186 17823140189273054188
7064713 232 18115317678280157751

> <PUBCHEM_SHAPE_MULTIPOLES>
526.3
18.4
3.95
2.48
12.9
0.17
1.03
-11.84
-11.24
-1.03
-1.3
1.51
0
3.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1014.418

> <PUBCHEM_SHAPE_VOLUME>
316.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
