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Showing structure for FDB020472 (Artonin J)
44258663 -OEChem-03252301583D 56 60 0 1 0 0 0 0 0999 V2000 -2.9659 2.9297 -0.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 -0.9661 -0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7494 0.6868 -0.8088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -2.1542 -0.6466 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 2.2826 0.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7618 0.9332 0.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -3.5441 -0.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 2.7653 -0.3036 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7595 3.6194 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 1.4544 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 2.6336 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 1.6197 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 0.2224 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 1.3446 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 3.7988 1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 4.9936 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 0.2245 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 0.5324 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 -0.8923 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 -0.7334 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 1.3090 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 0.0439 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 -1.9416 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 -1.0302 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9854 -0.0829 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 -2.2380 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4370 -2.3229 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6132 -1.2916 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8675 -2.3671 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3655 -3.4706 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1672 -3.7870 2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4354 -4.5720 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 3.0418 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 2.6132 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 3.5126 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9744 2.8329 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 4.3156 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 4.3800 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 5.5762 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 4.8946 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 5.5636 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3930 -1.7253 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0806 -2.7674 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9575 1.6345 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -2.1267 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 -3.0774 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1455 -1.5758 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6868 -1.3905 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 1.7224 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5024 -4.0055 3.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8114 -4.6548 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8081 -2.9477 2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -4.4570 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2938 -4.6257 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 -5.5483 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4357 -3.4565 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 44 1 0 0 0 0 4 19 1 0 0 0 0 4 45 1 0 0 0 0 5 21 2 0 0 0 0 6 25 1 0 0 0 0 6 49 1 0 0 0 0 7 29 1 0 0 0 0 7 56 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 30 2 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44258663 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.36 10 -0.14 11 0.14 12 0.08 13 0.03 14 -0.12 17 0.05 18 0.08 19 0.08 2 -0.16 20 -0.14 21 0.47 22 0.09 23 0.28 24 0.08 25 0.08 26 -0.15 27 -0.29 28 -0.15 29 0.08 3 -0.53 30 -0.28 31 0.14 32 0.14 4 -0.53 44 0.45 45 0.45 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.57 56 0.45 6 -0.53 7 -0.53 8 0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 3 30 31 32 hydrophobe 3 9 15 16 hydrophobe 5 1 8 9 10 12 rings 6 10 12 13 18 19 20 rings 6 2 14 17 21 22 24 rings 6 22 24 25 26 28 29 rings 6 8 10 11 13 14 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 372 > <PUBCHEM_CONFORMER_ID> 02A3556700000001 > <PUBCHEM_MMFF94_ENERGY> 102.7356 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.315 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18339077206985715615 1100329 8 17258775915309615239 11014199 57 18335143098394009900 11135609 12 18261677085837193003 11578080 2 16628237070894489344 12422481 6 17917165939312347235 12788726 201 18334569170446021570 13140716 1 18413394245963050149 13690498 29 18271258153184830630 138480 1 15818189071969139181 14363568 33 17907580577076886441 14790565 3 17263850179100550992 14866123 147 18195811760835307259 15042514 8 18410015420976921565 15196674 1 18199461057503358316 15475509 84 18054812812900006361 15927050 60 17621313538525488317 17492 89 18411135827700077694 17909252 39 18338803441485311648 18608769 82 18411139182164260514 19315092 285 16412087537966699311 19611394 137 17899693754912300848 19958102 18 18118672219447322804 21033648 29 16699173043319468490 21796203 349 17831326121486148003 221490 88 18412823595143706196 23466295 7 18337400352826132297 23559900 14 18270946956744566144 23845131 108 17834969572883232649 2747138 104 18339641261241052218 283562 15 18124307213152613877 335352 9 18055066558502717508 350125 39 18199183997057098388 3737641 26 18269562795868642702 4058900 60 17403462866638534257 4073 2 18408601461824354370 5104073 3 18200303309237639202 5309563 4 18194681690409913383 56633871 153 18196938996820376811 613672 6 18193535960680899379 6695519 79 17273960493697499858 79837 15 18124321501912026697 86090 222 17025997634700493115 9709674 26 18342450401264035116 > <PUBCHEM_SHAPE_MULTIPOLES> 617.46 11.75 6.28 1.14 9.51 1.48 0.43 -12.97 2.05 -6.65 1.44 -1.09 -0.29 2.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 1388.312 > <PUBCHEM_SHAPE_VOLUME> 327.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB020472 (Artonin J)
