6454514
  -OEChem-10151818583D

 48 47  0     1  0  0  0  0  0999 V2000
   -0.4498    2.8145   -0.0412 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731   -1.1532   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -2.7125   -1.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005    0.6243    0.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726    2.0490   -0.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    4.0891    0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    1.8703    1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563    3.1478   -1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881   -1.5761    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105   -1.3405   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -2.2552    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -0.6321    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -2.4601    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -0.3429   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -3.1666    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245    0.3872    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4597    0.5859   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -2.3399   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    0.9910   -0.3123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4597   -0.2803   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    1.7001    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604   -2.1989    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -0.6187    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372   -2.2988   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -0.7324   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -1.6362   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886   -3.2231   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.3143    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831   -1.2461    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -3.0672    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570   -1.4921    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -1.2915   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    0.2568   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322   -3.3475    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382   -4.1416    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.3621    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938   -0.1868    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316   -0.3754   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2925    1.1115   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1303    1.1798   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    1.6553   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3227   -0.7907   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -0.0539   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478    2.6065    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    1.0725    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784    0.0085    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    4.7751    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    2.0975    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 46  1  0  0  0  0
  5 21  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6454514

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.51
15 0.06
18 0.66
19 0.28
2 -0.43
20 0.28
21 0.28
3 -0.57
4 -0.68
46 0.4
47 0.5
48 0.5
5 -0.55
6 -0.77
7 -0.77
8 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 17 hydrophobe
1 3 acceptor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 6 7 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00627CF200000001

> <PUBCHEM_MMFF94_ENERGY>
-17.5649

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.633

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 18409724097893252772
10291535 26 18335708264677065666
10429389 16 17985568680001976062
10454371 7 18340218457765024828
10730089 173 18410576176323497246
10871710 139 18338510825337210525
1100329 8 18336550503152202477
12596602 18 17022901238062161058
12788726 201 18339356366837579056
12838862 33 18336246977945412469
14251757 5 18408885157256770746
14251764 75 17837214774867801265
14647877 51 18196931300338982160
14765038 42 18200327510740587785
14931854 50 18337095800774064375
17492 54 18337373964784624375
18336668 15 17968380142724483980
20101258 96 18048884287998299947
20765182 40 18411125945248926554
20765182 5 18408886243978643620
21141583 151 18128810837784377586
23402539 116 18410571821279666598
531348 171 18272371962891259406
5486654 2 18410573946734505608
59567204 34 18409169948365160020
6299153 45 18115298961862845042

> <PUBCHEM_SHAPE_MULTIPOLES>
394.93
12.26
4.56
1.12
26.98
2.1
-0.11
1.9
-2.66
-4.02
0.4
-0.34
-0.24
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
728.686

> <PUBCHEM_SHAPE_VOLUME>
249

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$