6436548
-OEChem-09042107183D
34 34 0 1 0 0 0 0 0999 V2000
-1.0721 -0.2055 -1.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4260 -1.0206 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 -0.0746 0.6619 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9658 -0.5691 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4041 0.8977 -1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.3966 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 -2.4842 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 -0.9839 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5307 1.8142 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 -0.3288 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2468 2.3742 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1879 -0.7388 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4304 -0.4225 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7317 0.3453 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1059 -0.2420 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2107 -0.7269 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8179 -1.1951 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4289 1.2427 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4293 0.9815 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7854 -3.1556 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5003 -2.8154 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2069 -2.6246 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4088 -1.6058 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9455 0.0272 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2155 -1.3666 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7251 2.8782 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1485 2.1633 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3049 2.3127 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 3.4083 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0110 -1.2600 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2683 -0.7307 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0801 1.2144 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7524 0.7391 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 -0.3015 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 2 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6436548
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
12
15
11
18
6
9
19
4
8
7
17
14
10
3
16
2
13
20
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.49
11 0.14
12 -0.14
13 -0.29
14 0.14
26 0.15
3 0.2
30 0.15
31 0.15
5 0.14
6 -0.28
9 -0.29
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 7 8 hydrophobe
6 2 3 4 5 6 9 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <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>
13
> <PUBCHEM_CONFORMER_ID>
006236C400000001
> <PUBCHEM_MMFF94_ENERGY>
28.9459
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18336261245884318057
10353120 184 18200054887569797052
10980938 120 18410296947160839371
11031198 65 18334861666350576117
12326174 3 18271805760923881814
12423570 1 8282775711244392568
12654215 9 18335416876451404021
12725867 57 18131060515852505000
12932764 1 18337112379838423551
13380536 243 17346606287220911021
14817 1 8888837902217037852
14993402 34 17632304492441504421
15001771 113 18048604720112655466
15219456 202 17749103413520770591
15490181 7 17761211411459143098
15557651 10 17899416668896326284
15775835 57 18115030838905131446
16945 1 18335992982026601579
17775402 16 18338809990851800545
18186145 218 18265635331723290980
20201158 50 18261106323211971419
20559304 39 18342457032577333163
20820808 20 18263092169923545100
21501502 16 18114457967830645803
21524375 3 17264677505338109481
22112679 90 18049742727891027728
22802520 49 18040995107838262429
23402539 116 18272375286994453574
23419403 2 17614230617309433328
25 1 18125736817947880708
2748010 2 17980492478611187464
3060560 45 18341054111379947239
353137 74 18339380628955060688
4369600 1 18200603604238872232
528886 8 17773895249080379556
549884 4 18129668641653700285
63268167 104 18129111180584067913
81228 2 17833550093979381795
> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.57
2.15
1.3
4.51
0.33
0.08
-0.54
0.82
-1.04
-0.54
-0.3
0.2
-0.29
> <PUBCHEM_SHAPE_SELFOVERLAP>
567.492
> <PUBCHEM_SHAPE_VOLUME>
165.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$