141729
-OEChem-12282222323D
40 43 0 0 0 0 0 0 0999 V2000
-0.6745 0.2711 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6744 -0.2708 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7197 -0.1903 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7197 0.1903 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9925 0.4213 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9925 -0.4213 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5299 -1.2451 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5299 1.2449 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8811 1.3202 1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8812 -1.3197 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1825 1.4763 1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1826 -1.4760 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0379 -0.0397 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0379 0.0394 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1328 1.9217 1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 -1.9211 1.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5798 -1.6908 -1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5798 1.6903 -1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2413 -1.9821 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2413 1.9817 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8314 -1.0890 -1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 1.0885 -1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0802 1.6866 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0801 -1.6859 2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1524 1.9614 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1524 -1.9611 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0244 0.4159 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0244 -0.4161 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2932 2.7386 2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2932 -2.7378 2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4517 -2.5057 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4517 2.5049 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0568 -2.5610 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3713 -2.7616 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5382 -1.3590 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0568 2.5610 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3714 2.7610 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5382 1.3585 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6486 -1.4357 -2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6485 1.4351 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 9 2 0 0 0 0
2 4 1 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 11 1 0 0 0 0
5 13 2 0 0 0 0
6 12 1 0 0 0 0
6 14 2 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
9 15 1 0 0 0 0
9 23 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 21 1 0 0 0 0
13 27 1 0 0 0 0
14 22 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 21 2 0 0 0 0
17 31 1 0 0 0 0
18 22 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
141729
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.14
20 0.14
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
39 0.15
40 0.15
7 -0.14
8 -0.14
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
6 1 3 5 9 11 15 rings
6 2 4 6 10 12 16 rings
6 3 5 7 13 17 21 rings
6 4 6 8 14 18 22 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <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>
000229A100000002
> <PUBCHEM_MMFF94_ENERGY>
107.4875
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.352
> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17822010964396385483
11370993 70 17560530508168827158
11578080 2 18050248605850372528
11640471 11 18338812142630474360
11725454 13 15719938267462091132
12035758 1 15312380428325749603
12035759 4 18410856572524691774
12202030 40 15697726990066915749
12236239 1 18410573967971582096
12714826 92 16343440473772037756
12788726 201 18131360738730701769
13009979 54 18341604859278883722
13134695 92 17313935317383154490
13583140 156 17967827041595360609
14294032 229 17916030045771514009
16752209 62 18060413599928796975
16945 1 18194682806863396944
1813 80 17901381191644700914
18186145 218 17749115512702158310
18219364 16 17095816511035532056
19862831 5 18410574028101124415
19930381 70 17315082288320573461
20600515 1 17417513779374892025
20645476 183 18336262427106241663
21639500 275 17749110006385299248
21756936 100 18047508692136360428
22112679 90 18341330007035903968
22149856 69 11821485463136692743
23175994 123 16806722863858889410
23419403 2 16831424641984968881
23557571 272 16845570924301971777
23559900 14 17060063605968323732
23598291 2 18336549296113073730
238 59 17096632378538345574
25 1 17458343078478012326
4409770 3 9717598704084217585
474 4 17968662738977899780
495365 180 16371269087227294011
633830 44 18043558090896222356
77492 1 18410575058893275435
81228 2 17275113838059741627
8272917 22 17822859667208636683
90525 40 18341902848520307023
9981440 41 17405145618177949256
> <PUBCHEM_SHAPE_MULTIPOLES>
452.75
6.79
2.2
2.07
0
0
0.32
0
-2.21
0
0.03
0
0
-2.81
> <PUBCHEM_SHAPE_SELFOVERLAP>
1034.669
> <PUBCHEM_SHAPE_VOLUME>
218.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$