445639
-OEChem-02282313303D
54 53 0 0 0 0 0 0 0999 V2000
7.2438 0.3284 -0.6585 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1472 -0.1564 1.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1503 -1.5706 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4422 -1.3743 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0942 -2.3907 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0012 1.9226 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2016 1.3600 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5251 -0.6197 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2513 1.9525 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4597 1.3590 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8105 -2.6942 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1402 0.7880 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4879 2.4841 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6695 0.8265 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2198 -3.5599 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 1.7249 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7267 2.4473 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9376 0.7868 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4531 -3.8707 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1374 0.2564 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7120 -0.6036 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3866 -2.0763 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8429 -2.3555 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2198 -0.8479 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8271 -1.8633 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5439 -3.3435 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2219 2.9375 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1945 1.3077 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3799 1.9612 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9826 0.3378 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4239 -0.5581 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8056 -1.2134 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 2.5759 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4527 0.9403 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6694 2.3772 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2904 0.7391 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0849 -3.1921 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3395 -1.7440 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9916 1.2045 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3225 0.7258 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6205 1.9282 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3101 3.5260 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4503 -0.1828 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8442 1.4521 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5302 -3.0521 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2500 -4.5038 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6389 1.8410 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 3.0866 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7734 0.1451 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1730 1.8000 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9701 -2.9499 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1520 -4.4899 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1825 -4.4129 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0434 0.0024 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 54 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 2 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
445639
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
68
39
4
35
2
30
83
41
74
29
71
63
49
76
89
33
44
52
78
7
69
45
40
77
70
79
37
6
51
28
9
86
88
43
19
5
60
87
18
53
3
20
36
10
58
81
22
62
31
26
38
64
16
72
57
8
75
61
65
32
27
14
55
34
84
82
47
21
67
12
73
50
11
66
15
56
25
24
85
54
48
23
59
80
46
13
42
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.14
13 0.14
16 -0.29
17 -0.29
18 0.06
2 -0.57
20 0.66
47 0.15
48 0.15
54 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
3 1 2 20 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
20
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0006CCC700000001
> <PUBCHEM_MMFF94_ENERGY>
0.3555
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354
> <PUBCHEM_SHAPE_FINGERPRINT>
10939801 23 18264205993131333872
11200772 71 17972900312905648404
11513181 2 18058729096576158679
13402501 40 18413673521420763246
14251740 79 18343305889887535969
14251757 5 17976274743443601644
14466204 15 18411700993186262400
14647877 51 18196376909706723006
15183329 4 18333730230246674216
16719943 64 18408885169925804018
20609170 92 18043242454214117013
20721686 56 18336271163460215915
21236236 1 18411983571969847456
23559900 14 18269267036126962521
338550 245 18335145284748167198
373842 8 18336821971177341442
5085150 59 18341322336820639650
559249 180 18334574637971030873
59755656 215 18412829071179880454
6138700 20 18339078294055156679
6437827 68 18410856555761703106
> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
15.31
4.41
0.86
20.96
4.45
-0.04
-4.69
0.16
-2.29
-0.04
0.25
-0.03
-0.25
> <PUBCHEM_SHAPE_SELFOVERLAP>
732.772
> <PUBCHEM_SHAPE_VOLUME>
252.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$