6539
  -OEChem-10091914583D

 43 42  0     0  0  0  0  0  0999 V2000
    0.0262    0.5828    0.9661 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475   -0.5216    1.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -0.1987    0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    1.2592    2.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    1.7308   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    2.4903   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    3.4065   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -1.3117   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.4230    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195   -2.5511    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582   -0.5171   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821   -3.4593   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602    0.0849   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688    4.1734   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -4.7165   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662   -0.8746   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    2.4463   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    1.1753   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    1.7746    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108    3.0776    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    2.8136   -2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    4.1191   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -0.7195   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -1.6007   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    1.3647   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    0.6412    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247   -2.2479    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -3.0969    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656   -1.4714    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -0.7534   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -2.9196   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -3.7458   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529    1.0183   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    0.3335    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    3.4886   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    4.8015    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    4.8221   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249   -4.4676    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -5.3516   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -5.2966    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6929   -1.1213   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629   -0.4226   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0221   -1.8056   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6539

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 1.24
2 -0.55
3 -0.55
4 -0.7
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 15 hydrophobe
1 16 hydrophobe
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000198B00000001

> <PUBCHEM_MMFF94_ENERGY>
-2.6081

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12788726 201 18260822700667139139
14004458 79 18337121158276719533
14251757 5 18335974342264254351
15806764 133 17611442509694508295
167882 2 17614285468305225674
17539 30 18410569617291134599
20388580 30 17836652189965162895
20602899 9 18054791680632280816
20671657 53 17979642556281717855
20871999 31 18340476764559369749
21426921 1 18409451392949655822
22620623 9 18411418410345405292
23557571 272 18046608260579312368
23598288 3 18115328725062669548
298252 57 17898292705993873896
3057174 1 17832130637532140799
458136 41 17763459518208173689
57003041 14 18129662031625023176
57262259 84 18338795718881055183
58779409 8 18337946784029650885
59755656 520 17985279481777241776

> <PUBCHEM_SHAPE_MULTIPOLES>
315.51
8.85
6.06
1.25
17.92
2.15
-0.5
2.88
4.01
-13.92
2.42
0.01
-0.48
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
556.391

> <PUBCHEM_SHAPE_VOLUME>
206.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$