79457
-OEChem-09042104313D
45 44 0 0 0 0 0 0 0999 V2000
-4.2769 -0.2042 -0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1903 1.7576 0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8858 0.4634 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1348 -0.4008 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6097 -0.3342 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4074 0.3909 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6397 0.5240 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6889 -0.4360 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9331 -0.2555 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9592 0.3504 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6773 -0.5470 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1778 0.5792 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5398 0.4423 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0302 0.1497 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6067 -1.7472 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1811 -0.5091 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2049 -0.2234 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 1.3293 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 0.8507 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0805 -1.2754 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1752 -0.7739 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6223 -0.7058 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5725 -1.2095 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4648 1.2592 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3495 0.7825 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 1.3936 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6373 0.9185 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7538 -0.8169 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6199 -1.3137 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9774 -1.1053 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9474 -0.6343 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9073 0.7119 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0244 1.2343 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5716 -0.9301 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6007 0.8226 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6122 1.2874 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1034 0.9870 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8477 -0.5443 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1838 0.5409 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4274 -2.4451 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6686 -2.2973 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6760 -1.4315 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2355 -1.4076 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0648 -0.8823 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2050 0.6643 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
79457
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
62
22
44
47
14
7
9
50
31
58
18
68
23
26
65
29
42
56
27
11
28
17
25
39
40
43
16
10
34
5
49
30
8
36
66
70
48
13
59
37
63
41
38
52
19
4
51
32
67
24
46
3
6
21
45
64
15
2
57
12
69
61
33
20
60
55
53
54
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
12 0.66
13 0.28
16 -0.29
17 -0.3
2 -0.57
43 0.15
44 0.15
45 0.15
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 17 hydrophobe
1 2 acceptor
3 11 14 15 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <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>
0001366100000001
> <PUBCHEM_MMFF94_ENERGY>
6.9858
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 13551196571736126845
11638347 137 15841557354252107094
12091667 2 17704351070452742277
13073987 5 17417820478509648610
13885169 127 18334857186747438373
13964095 4 8862944978676370059
14123256 10 18335138687272205282
14251764 18 18409446973402122866
14251764 46 15697999635250229375
15716309 27 18130785672247160078
16120349 18 17095528439965040604
17093844 174 9727630618527415165
18006028 8 14851603280426982486
20621476 8 9583523122822291328
21095086 128 17203607086288503606
21150785 3 16950000331432471310
21267235 1 18342740723731164984
21315763 28 18409166602511789824
22224240 67 17385441034172879954
232437 2 18342457049852505071
23521765 1 18341892991327704556
246663 6 18060139843129558558
33532 11 18187642471604661498
33684 2 18410854356321566726
4325135 7 18411699885111138990
59682541 35 18202280334044299122
67123 10 18333169479817674804
8209 1 18260547823049961732
> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
30.03
1.08
0.69
23.89
0.07
0
5.82
0.75
-1.57
-0.16
0.09
0.04
0.37
> <PUBCHEM_SHAPE_SELFOVERLAP>
621.69
> <PUBCHEM_SHAPE_VOLUME>
214.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$