16746584
  -OEChem-04262422013D

 68 68  0     1  0  0  0  0  0999 V2000
   -5.1811    1.0936   -0.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778    0.1116    1.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810   -0.0032   -0.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -0.5617   -1.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896    1.5702   -1.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    0.7412   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -0.7126    0.5195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -1.7317    2.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    0.5980    0.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857   -1.0204    1.9964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910   -1.8267   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381   -1.6669   -1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -0.5103   -0.2837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1899    1.8506    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437    0.2573    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9546   -3.0122   -2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713   -0.8860   -2.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160    2.7205    1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8897    2.7196   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1794    0.8787    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036   -0.7233   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2393   -0.4544   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -0.9747    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289    1.4458   -0.7869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3982   -0.5465    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707   -0.9503   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582   -1.5919    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440    0.7123    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    1.0241   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    0.2831   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236    2.8967   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -1.7300    2.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3681   -2.4236    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -2.4172   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121   -1.1133   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    0.1171   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419   -3.5751   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8529   -2.8712   -2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472   -3.6227   -2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -1.3536   -3.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    0.1518   -2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8219   -0.8527   -3.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046   -0.8647    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163    2.1838    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185    3.2050    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993    3.5084    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3295    2.0995   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1735    3.3865   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6830    3.3301   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4917    0.1075    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057    0.3624    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0799    1.4132    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084    1.3345   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7683   -1.5876   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7365   -0.1582   -2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938   -1.5420   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6736   -2.4097    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748   -1.2505    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3758   -1.9934    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    1.4478   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7364    1.2513    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1413    0.3471    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    0.2280    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -2.2115    2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    3.0349    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657    3.5588   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    3.2254   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -2.2621    3.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  3 29  1  0  0  0  0
  4 21  2  0  0  0  0
  5 29  2  0  0  0  0
  6 30  2  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 43  1  0  0  0  0
  8 23  1  0  0  0  0
  8 32  1  0  0  0  0
  8 64  1  0  0  0  0
  9 24  1  0  0  0  0
  9 30  1  0  0  0  0
  9 63  1  0  0  0  0
 10 25  1  0  0  0  0
 10 32  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  2  0  0  0  0
 24 29  1  0  0  0  0
 24 31  1  0  0  0  0
 24 53  1  0  0  0  0
 25 30  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16746584

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 -0.57
13 0.36
14 0.28
15 0.66
2 -0.57
21 0.71
22 0.28
23 -0.24
24 0.36
25 0.14
29 0.66
3 -0.43
30 0.72
32 0.04
4 -0.57
43 0.37
5 -0.57
6 -0.57
63 0.37
64 0.27
68 0.15
7 -0.73
8 0.03
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
3 12 16 17 hydrophobe
3 8 10 32 cation
4 14 18 19 20 hydrophobe
4 22 26 27 28 hydrophobe
5 8 10 23 25 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12

> <PUBCHEM_CONFORMER_ID>
00FF885800000001

> <PUBCHEM_MMFF94_ENERGY>
70.4006

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.913

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14996282526652624113
10670039 82 18130781275002495927
10674148 151 18187369823070216720
11135926 11 17385719179832712899
12082328 90 18272650181875889399
12120059 9 15841544138136701190
13782708 43 16558180648117338503
13914758 101 18343868805670914688
15183329 4 18259981592000333614
15301273 46 15791734091849112720
15328829 1 18339081488925224224
1577012 14 18412267272298871468
21033648 144 17385436610346444299
21033650 10 17988924466561891763
21223535 225 18334857186399539021
21756936 100 18334580153215311555
23081809 10 18410577327153089476
23191077 185 18270673293885455981
23559900 14 16559024996212422915
25223398 141 17274252976163226095
2838139 119 18408888468302191241
3009799 131 15195286408981571224
3178227 256 16515692130623405840
397830 11 13334733509915060146
4093350 32 18339080394173319690
4098825 35 18273218594948602567
4339292 15 17060046117241693223
504579 68 18338785789296533575
5385378 56 17385723561226726546
57035037 87 17418369204307366264
59755656 520 17894635880627694739

> <PUBCHEM_SHAPE_MULTIPOLES>
603.41
24.93
2.74
2.16
20.27
0.62
0.4
5.22
-6.27
-4.88
-0.73
-0.84
-1.04
-4.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1226.716

> <PUBCHEM_SHAPE_VOLUME>
352

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$