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Showing structure for #
23724507 -OEChem-10081920533D 33 33 0 1 0 0 0 0 0999 V2000 2.9557 0.8870 -0.4473 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 0.2839 0.8654 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 -1.2738 -1.3285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 -3.5508 -0.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 -0.2215 -0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1546 -2.4140 1.8354 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 1.1385 -0.7196 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6684 3.4984 0.6894 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 0.3278 0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1975 2.1371 0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6563 1.2042 -1.7361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 0.2036 -0.1316 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6211 -1.2223 -0.2440 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4807 -2.2108 -0.4944 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6295 -2.0332 0.5428 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0756 -0.5742 0.6243 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1575 1.1989 0.2543 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6182 2.6212 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 0.5080 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 -1.5066 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 -2.0651 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 -2.6914 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -0.4584 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5943 0.9429 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 2.7265 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 2.9408 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 -1.0294 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 -4.1416 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 -2.3448 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8735 1.7884 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 4.3977 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7327 0.8097 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6756 2.9880 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 14 1 0 0 0 0 4 28 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 29 1 0 0 0 0 7 17 1 0 0 0 0 7 30 1 0 0 0 0 8 18 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23724507 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 7 3 15 10 4 8 9 13 16 5 6 12 2 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 1.51 10 -0.77 11 -0.7 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.28 2 -0.56 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.5 33 0.5 4 -0.68 5 -0.55 6 -0.68 7 -0.68 8 -0.68 9 -0.77 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 10 acceptor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 4 1 9 10 11 anion 6 2 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 1 > <PUBCHEM_CONFORMER_ID> 016A01DB00000001 > <PUBCHEM_MMFF94_ENERGY> 11.0694 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.292 > <PUBCHEM_SHAPE_FINGERPRINT> 12173636 292 18341610395480873437 13544592 271 17260733569971837848 14648413 74 17690009933695386489 15490181 8 18260835890764977418 15775835 57 18260830388700731764 16945 1 18341331209811447454 17134986 127 18194410982784130948 20510252 161 17899136297736903146 20511035 2 17266921158031168831 20671657 1 17695068795105616997 21524375 3 18261956254126321640 22802520 49 17984988356114167466 23402539 116 18199170953298832454 23419403 2 16474103055689081127 23557571 272 17986388017453144408 23558518 356 18335987493111703514 23559900 14 18273214219205057400 2748010 2 18338810995879370646 305870 269 18192429675879102736 3060560 45 17550108060975684005 353137 74 18337096969052556535 53812653 8 18410283735862925627 5939293 188 17040072035800821801 7364860 26 17836083368785699064 81228 2 18121787397960925128 > <PUBCHEM_SHAPE_MULTIPOLES> 315.59 4.94 3.73 1.17 3.24 0.36 0.01 -3.94 1.24 -2.35 -0.47 0.37 0.28 -1.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 620.928 > <PUBCHEM_SHAPE_VOLUME> 188.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xabf99204>