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Showing structure for CHEM041670: Irisolidone
5281781 -OEChem-10221922533D 37 39 0 0 0 0 0 0 0999 V2000 0.8951 2.2996 -0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9569 -1.4104 0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 -2.2742 0.3726 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 -1.6249 0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 1.2756 -0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3655 -0.4802 0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 -0.0108 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 0.6300 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8694 1.3428 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1695 -0.4429 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 0.3403 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6133 -0.9421 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9393 -0.5093 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 1.7730 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 1.8876 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 0.8451 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 0.0666 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 0.3373 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 -0.2087 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3241 0.0618 1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0328 -0.2110 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4466 -1.9938 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0285 -0.7513 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 2.8278 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 2.7471 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 0.0638 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4195 0.5470 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 -0.4125 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8308 0.0609 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 -2.4498 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1078 0.5127 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2744 -2.6612 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8172 -1.2232 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6627 -2.5809 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6366 -1.6560 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0029 0.1153 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0808 -0.9436 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 10 2 0 0 0 0 5 16 1 0 0 0 0 5 31 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 14 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281781 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 4 3 6 5 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.16 10 0.47 11 0.03 12 0.08 13 0.08 14 -0.15 15 -0.07 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.28 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.45 4 -0.57 5 -0.53 6 -0.36 7 0.09 8 -0.01 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 6 1 7 8 9 10 15 rings 6 11 17 18 19 20 21 rings 6 7 9 12 13 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 12 > <PUBCHEM_CONFORMER_ID> 005097F500000002 > <PUBCHEM_MMFF94_ENERGY> 91.3714 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.701 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17895747526414106352 10366900 7 17676212337939496656 10411042 1 18266176129137401306 11471102 20 18407760348266339864 11796584 16 16008748021785626833 12011746 2 18113340799391732467 12107183 9 17623300368567899201 12166972 35 18130788975341242473 12236239 1 17989208144671915969 12516196 113 18342173379820543025 12596602 18 17632578253635800779 13140716 1 18120655992333640688 13533116 47 18202563986263434560 13685833 64 18333735732574657587 13862211 1 18336826394956382042 14386348 63 17675927603657517123 14739800 52 16558175146564861432 15196674 1 18409730617147686624 15475509 35 14979689736896553164 17492 89 18122621656999424842 17844677 252 18408608028417997333 1813 80 18270976651821098364 18222031 100 18410852144471503290 19489759 90 16008744710851026817 19784866 240 18342459240528146423 200 152 18342454851024337377 20028762 73 18201999910813272102 20612939 158 18335706065210509805 20645477 70 18335135379983792150 21033648 29 17968642900355433869 21065198 48 18059582368895793961 21267235 1 18411705348795011406 21641784 216 17968111784705178476 21682296 61 18340495447656505622 221357 26 18260541217438136317 2215653 11 17967811656985271015 22224240 67 18340761654773357712 23522609 53 17981924932590341864 23559900 14 16877949360197145061 23569914 152 17183593535259038471 23569943 247 17841163151436264294 2871803 45 18186801353313530832 29717793 49 18202283580696748357 3004659 81 18186518787045777266 335352 9 18409733993846309588 34797466 226 15792025466736276238 3633792 109 18341045230363148055 42630746 31 18410574007190790032 4340502 62 16515678961958076512 46194498 28 17603584170460695549 465052 167 18343024397398744119 5104073 3 18338511929281313704 5283173 99 17677320607607495741 542803 24 17704073997342697945 59755656 215 18040151795009423259 602551 16 15554154969541465773 > <PUBCHEM_SHAPE_MULTIPOLES> 438.11 14.47 1.9 0.97 10.75 0.03 -0.04 -4.86 1.98 -2.86 0.16 1.08 -0.09 -0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 968.796 > <PUBCHEM_SHAPE_VOLUME> 234.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM041670: Irisolidone
