92265
-OEChem-10012102503D
44 46 0 1 0 0 0 0 0999 V2000
1.3436 2.0687 0.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9097 0.1622 -0.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8902 0.3905 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5506 4.2138 0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7809 -1.5518 1.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6299 0.9154 -0.2628 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7778 0.7622 0.2914 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6360 -0.2995 -0.4057 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5587 -0.2084 0.1927 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9902 2.3225 0.2263 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1497 -0.2642 0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2130 -1.7514 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2841 -1.5183 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0263 -2.2867 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3541 3.0086 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5150 -1.7156 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4414 -2.5036 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0001 3.0517 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5032 0.3594 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3043 -3.7553 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8565 -0.7541 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0338 -0.6461 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5998 0.9456 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 0.5735 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5810 -0.1076 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4612 -0.3519 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3170 2.3087 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2663 -1.3189 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1246 -2.2129 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5271 -2.0816 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5081 -3.5793 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 4.0842 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6673 3.0978 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9819 2.5729 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9159 -0.0673 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5644 0.2005 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3703 1.4453 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6821 -4.2217 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0626 -3.8663 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 -4.3282 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7794 -0.1072 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7216 -0.8583 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4695 0.3537 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7916 -1.3784 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 11 1 0 0 0 0
3 41 1 0 0 0 0
4 15 2 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 20 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
92265
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
6
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.06
11 0.42
12 -0.14
13 0.14
14 -0.28
15 0.66
16 -0.29
17 -0.15
2 -0.43
20 0.14
21 0.66
22 0.06
3 -0.68
30 0.15
31 0.15
4 -0.57
41 0.4
5 -0.57
7 0.28
8 0.14
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
5 1 6 7 10 15 rings
5 8 11 12 16 17 rings
7 6 7 8 9 12 13 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0001686900000001
> <PUBCHEM_MMFF94_ENERGY>
64.1335
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.567
> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18339642213827739695
104564 63 18340494343817690309
10616163 171 18122908624874829598
10688039 33 18113624452507738509
10967382 1 18339360872068199086
1100329 8 18194403522847651320
11578080 2 17344032257696911889
11680986 33 17978515561247443803
12011746 2 18411985775462130870
12403259 226 18199462161067230370
12553582 1 18339640143758426502
12788726 201 18261395516503109850
13140716 1 18051405472713103040
138480 1 14663862331361837661
14022347 108 18409173225003187794
14178342 30 17832131728739118354
14223421 5 18124876755052308558
14787075 74 17968949719712534130
14790565 3 18338814414605422596
15196674 1 18339642230896286887
16945 1 18339072795879832782
17357779 13 18337376172339786133
17492 54 18262249918357368684
18785283 64 18046354303679392281
19591789 44 18412263895879199726
20028762 73 17986113135489428879
20510252 161 18270398287525125704
20645477 70 18191576661478387881
20739085 24 18196679356918510771
20905425 154 17982170019912699686
21421861 104 17827926122490429363
22182313 1 18341034234361036500
2334 1 18339923706094426702
23402539 116 18271796917586771702
23419403 2 17970319672614479773
23558518 356 17903079932518507666
23559900 14 17907569238837692690
2748010 2 18268988687637522878
2871803 45 18338233765223084719
3091708 16 9067117699274490505
34934 24 18339635754412879426
350125 39 18267306435253493182
352729 6 17907857310314217580
589210 1 17690278634991244998
5939293 188 18268428112832664636
6443956 14 18410573964236076381
7364860 26 18196092368070361945
7832392 63 18197777910863986190
81228 2 18118978987655445449
9709674 26 17694215573834400470
> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
6.62
4.37
0.85
3.2
2.24
-0.1
-2.71
-0.1
0.49
-0.01
-0.1
-0.01
0.47
> <PUBCHEM_SHAPE_SELFOVERLAP>
904.938
> <PUBCHEM_SHAPE_VOLUME>
237
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$