6428570
-OEChem-09042103193D
23 22 0 1 0 0 0 0 0999 V2000
1.6082 -1.6829 0.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4257 0.1830 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5728 -0.2561 0.1884 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9122 -0.2469 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2109 0.1796 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8813 0.6081 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8929 0.2332 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2279 -0.0234 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7326 1.0055 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5391 -0.2688 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4518 1.2717 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3997 0.0988 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0876 -1.3158 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5704 0.9390 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1064 -0.7508 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7194 1.6778 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1814 -0.0701 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3763 0.8977 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1942 -0.3177 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9092 -0.8095 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7251 -2.0124 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6753 1.3228 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4979 1.3331 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 21 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
4 6 2 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
7 9 2 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6428570
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
42
26
39
40
49
35
46
20
24
45
22
43
30
29
16
33
11
47
28
48
8
41
38
25
37
18
9
4
34
2
5
19
36
27
31
13
21
23
44
10
1
6
32
3
17
15
12
14
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
13 0.15
16 0.15
17 0.15
2 0.14
21 0.4
22 0.15
23 0.15
3 0.42
4 -0.29
5 0.14
6 -0.29
7 -0.29
9 -0.3
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 8 hydrophobe
1 9 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
0062179A00000007
> <PUBCHEM_MMFF94_ENERGY>
3.7919
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17967535683497786764
11062470 55 17095522902892176797
12932764 1 13542176135402611845
14325111 11 18341615876090939487
14390081 3 18273216391466725808
170605 34 18202285805600518798
17834076 25 18114184133679661621
20279233 1 17167866352910607531
20645477 70 18263356997965953095
20828058 21 15913330195330279773
21119208 17 8718831981070816937
21293036 1 14979959189737542224
22485316 2 14201397213516954905
23402539 116 16225758649947193375
3248919 1 17240779353957068821
449060 50 18408608088504996973
581208 293 18187083948965579670
> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
7.42
1.02
0.79
2.69
0.28
-0.02
-1.53
0.37
-0.68
0.12
0.14
-0.03
-0.06
> <PUBCHEM_SHAPE_SELFOVERLAP>
325.361
> <PUBCHEM_SHAPE_VOLUME>
114.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$