71404190
-OEChem-12282222053D
38 42 0 0 0 0 0 0 0999 V2000
-0.6205 -0.5184 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6558 0.4104 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6553 0.2210 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 1.6973 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3003 1.6070 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9644 -1.8602 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0192 0.1067 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0098 -0.1662 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3254 -2.2244 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 -1.2580 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2499 2.6082 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9824 0.8748 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0219 2.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9047 1.2010 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5903 2.2316 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0680 -3.0414 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4030 2.5176 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4761 -1.4998 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7499 -3.6626 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3491 0.5526 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8409 -1.7974 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7764 -0.7728 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3937 -1.5559 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9751 3.6573 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6597 3.7957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9797 1.0401 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3444 3.0176 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4949 -3.0646 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5201 -4.0341 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4982 -3.0590 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0998 3.3523 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9093 -2.3820 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4145 -4.1784 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4097 -4.1800 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8434 -3.7510 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1021 1.3388 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1725 -2.8322 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8377 -1.0026 0.0014 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 6 2 0 0 0 0
2 4 1 0 0 0 0
2 7 2 0 0 0 0
3 5 2 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 13 2 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 18 2 0 0 0 0
9 10 2 0 0 0 0
9 19 1 0 0 0 0
10 23 1 0 0 0 0
11 15 2 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
12 20 2 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 21 1 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 22 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
71404190
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
10 -0.15
11 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 0.14
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
6 -0.14
9 -0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
5 1 2 3 4 5 rings
6 1 2 6 7 9 10 rings
6 2 4 7 13 14 17 rings
6 3 5 8 11 12 15 rings
6 8 12 18 20 21 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>
04418A9E00000001
> <PUBCHEM_MMFF94_ENERGY>
119.5741
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.694
> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18270094896068815170
10411042 1 18050287265035658819
10493431 412 18197786496762015545
10616163 171 18339645641411595358
10693767 8 17697293146163077255
10967382 1 18122343480171858501
1100329 8 18411982425324394961
11578080 2 17201905140983076009
12403259 226 18269552917333020833
12422481 6 18196400124558612651
12553582 1 17762618790753993799
13140716 1 18339651139133063339
138480 1 16825588091068373931
14178342 30 18266160890171364472
14223421 5 18268145551197748560
14790565 3 18123478167646034304
15042514 8 18337396032374167923
15196674 1 18410575076569016484
15442244 35 18410292514733503872
16728300 4 16595606602424566858
16752209 62 18410562985903905379
16945 1 18266458891681303589
17492 89 18337672039625850330
17804303 29 18412267228874321076
1813 80 17240483606973085972
19591789 44 18122063096137953035
19930381 70 17689717454738481423
20028762 73 18201433667342296503
20510252 161 18343303656436035169
20775438 99 16761644304850016327
20905425 154 18197505240538005860
21267235 1 18410020956673048186
21478907 32 18267020755540924375
21501502 16 18337675337891266548
221490 88 18265057006155974578
23184049 29 18339365282862442694
23227448 37 18412825763675312855
2334 1 18194683893891075367
23366157 5 18042121119604457380
23402539 116 18270390595112150012
23558518 356 18261394515258686920
23559900 14 18342736270393196458
238 59 17321505360329929925
2748010 2 18338515377981308813
3091708 16 9128224153694996873
3178227 256 18337686204997588353
335352 9 18338516326699674140
34934 24 18408880703517947106
350125 39 18410298016850562121
352729 6 18412549790683291029
4214541 1 18410575063446971616
46194498 28 16815143272092674951
484989 97 18336259137709672399
5104073 3 18412261744649321944
5309563 4 17688598581245719698
54173680 148 18338517542444333409
6138700 20 17907018379106862238
8809292 202 18408887360131738896
9709674 26 18342460335338995390
> <PUBCHEM_SHAPE_MULTIPOLES>
452.75
7.61
3.94
0.62
4.75
1.3
0
0.41
0
-2.61
0
0
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
1057.496
> <PUBCHEM_SHAPE_VOLUME>
213.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$