6479089
-OEChem-10012102113D
48 50 0 1 0 0 0 0 0999 V2000
-1.4637 1.3287 0.3624 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2122 2.2983 0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6749 -2.1199 -0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2245 -0.1904 2.7467 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3966 -0.0266 -1.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1454 2.2873 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6746 2.0775 -0.4621 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0505 0.6579 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1417 -0.3468 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9216 0.0390 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5638 2.2010 -1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7804 3.6643 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5060 -1.7004 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0970 -0.9118 0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6765 -2.6489 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4739 -2.2537 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1719 -0.5347 1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4076 -0.5431 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6310 -2.4961 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 -0.1770 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8545 -0.1381 0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 -0.8675 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9063 0.6282 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1618 -0.8300 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1024 0.6659 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2301 -0.0632 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1611 2.7999 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0915 0.4544 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9616 0.5571 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4810 2.3734 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7012 1.2091 -2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0227 2.9405 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0795 3.7440 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6953 3.8207 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2562 4.4755 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1801 2.2296 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9626 -3.6970 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8373 -3.0011 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2668 -0.8333 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2295 -1.6891 -2.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6512 -2.7132 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0248 -3.3988 -2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6641 0.1310 2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1691 -1.4943 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8218 1.2028 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2508 -1.4061 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9310 1.2654 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3082 -0.5877 -2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 36 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 17 2 0 0 0 0
5 26 1 0 0 0 0
5 48 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6479089
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
5
11
29
4
16
25
18
26
13
28
6
27
14
3
23
2
12
21
24
7
8
17
20
15
22
10
19
9
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
10 0.08
13 0.08
14 0.09
15 -0.15
16 -0.15
17 0.47
18 -0.14
19 0.28
2 -0.68
20 -0.18
21 0.03
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.08
3 -0.36
36 0.4
37 0.15
38 0.15
39 0.15
4 -0.57
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.45
5 -0.53
6 0.28
7 0.28
8 0.14
9 -0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
3 6 11 12 hydrophobe
6 1 6 7 8 9 10 rings
6 21 22 23 24 25 26 rings
6 9 10 13 14 15 16 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
26
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0062DCF100000001
> <PUBCHEM_MMFF94_ENERGY>
99.3284
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.776
> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18187082854371314102
10871710 139 17749383720498810493
10937287 8 17759800347199494241
11049842 53 18048855425970831434
12390115 104 18269277859634036913
12596602 18 14851893538923595264
12788726 201 18260819415043629019
13540713 5 18044634439823796499
13757389 114 18271243812511055405
13761468 95 17608373437448846644
13782708 43 17989202685721653158
13994607 96 17168157714627870129
14713325 29 18336275578196005483
14790565 3 17907858405974957929
14840074 17 17676771955484158133
14910302 57 17988914617632357442
14955137 171 18264218062099965475
15064981 113 18114169819055506494
15183329 4 17603587388488497282
15463212 79 18041276586725085146
15475509 8 18342450474827228759
15575132 122 17750229202033394261
15961568 22 18045214097596072668
16994733 274 14996823452562560719
17492 54 17823112594149732197
19958102 18 18335696118551977766
20642791 239 17241593074593230839
21033650 10 18116169796298433520
21304303 64 16009021758001267047
21403212 168 11599740475744943135
21756936 100 17313678078738051720
22122407 14 14779264211402100166
22393880 68 18342179917441444414
22907989 373 18119783886396892599
2297311 6 18410295851976178259
23198884 109 18201162040145106168
235170 7 18202285797263908902
23557571 272 18341045306776001096
23559900 14 18339633550931418776
255183 451 17834389404459091359
3268164 11 18334571347988775670
3610482 184 18187943733173399308
46194498 28 18129373977270384232
469060 322 14418433121243935179
484985 159 17060628780525322371
497634 4 17632305591826486298
5283173 99 18412263909434248768
531348 171 18342458097814391646
6608658 132 17821726109465179348
7237137 82 18408035212987604181
> <PUBCHEM_SHAPE_MULTIPOLES>
505.72
14.15
3.11
1.78
26.39
1.5
-0.06
-1.36
-7.26
-6.06
-0.52
0.35
-0.41
-0.41
> <PUBCHEM_SHAPE_SELFOVERLAP>
1093.952
> <PUBCHEM_SHAPE_VOLUME>
277.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$