6441454
  -OEChem-06042102463D

 58 57  0     0  0  0  0  0  0999 V2000
    1.3694   -1.9975   -2.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374   -3.8622   -1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    2.8053   -1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    2.5376   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792    1.5475   -1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127    3.8024   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    1.7934   -1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    3.5532   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    1.6646   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    1.2600    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108    0.0033    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813   -1.4783    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -1.1571    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -2.4770   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261    0.4948    2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -1.0758    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -1.2146    2.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -0.3533    3.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -1.7515   -1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -1.5572   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399   -0.9333    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    0.8816    2.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.1814    2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -2.6672   -1.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.5503   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    3.2524   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    1.7991   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    2.0927   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    0.7476   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    1.1609   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    4.2441    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    4.5439   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    2.1135   -2.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417    3.1426   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    4.4882   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    2.8462    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    1.8828   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289    2.0619    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    1.1882    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    0.0534    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -0.9577    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -2.5450    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -1.9606    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -3.0090   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016   -3.2676   -1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    0.0580    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290    1.4375    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -1.4383    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -1.8520    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -1.7531    3.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -0.2279    4.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -1.2792   -2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -0.9719   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217   -1.3964   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -0.3141    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851    0.5307    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429    1.7715    3.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -2.5849   -2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 58  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  2  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  2  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  2  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 24  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  2  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  2  0  0  0  0
 22 57  1  0  0  0  0
 23 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6441454

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.65
10 0.28
11 -0.29
12 0.28
13 -0.29
14 0.14
15 0.28
16 0.28
17 -0.29
18 -0.29
19 0.06
2 -0.57
20 -0.29
21 -0.29
22 -0.29
23 -0.29
24 0.66
33 0.15
37 0.15
40 0.15
43 0.15
5 0.14
50 0.15
51 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.5
7 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 24 anion
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
006249EE00000001

> <PUBCHEM_MMFF94_ENERGY>
12.9193

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 18271242729277385576
11112662 9 17614252508694749421
12156800 1 17174649076474670762
12355185 1 17978248367423082476
12539773 59 18052571960061568873
13512321 179 14672599072295625152
17921350 177 17902237710774619200
19930381 70 17390238366212742905
20600515 1 17628341985399410997
238 59 16738869002983738102
35225 105 17488154136914946692
445580 8 18338812202939143669
6438718 38 17829013590855463576

> <PUBCHEM_SHAPE_MULTIPOLES>
482.17
6.21
4.54
3.43
1.28
3.22
0.96
0.83
0.86
-2.01
-3.07
0.01
-2.35
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
911.248

> <PUBCHEM_SHAPE_VOLUME>
295

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
