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Showing structure for CHEM028973: Gibberellin A3
6466 -OEChem-09032120423D 47 51 0 1 0 0 0 0 0999 V2000 -1.1261 1.4832 -1.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4880 0.5458 -1.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -0.4457 1.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8281 0.9455 -2.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3975 -3.2870 -1.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 -3.0278 1.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 -0.3293 -0.0112 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7075 1.0373 0.6087 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2281 -0.3770 0.3683 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7999 1.0871 0.3403 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1030 -1.0981 -0.3955 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1327 -0.0873 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 -0.2285 -0.3166 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3186 0.5706 -0.4804 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1454 -1.0407 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 2.2624 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 2.0194 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 -0.3033 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6372 1.9259 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5789 0.4773 0.6698 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2367 0.7716 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 -2.5553 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1397 -1.5268 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 1.6213 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5265 -0.4408 1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 0.9964 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 -0.7626 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -1.0148 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 0.5474 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 -1.0270 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -2.0904 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 -0.9908 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 3.1230 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 2.5623 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3605 2.7203 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 2.2918 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 2.7745 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4385 0.8777 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -1.8958 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 -2.3138 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1489 -1.3769 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 2.2175 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 0.9858 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4382 0.1079 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5197 -1.1038 2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6843 -1.0500 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 -4.2450 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 43 1 0 0 0 0 3 20 1 0 0 0 0 3 46 1 0 0 0 0 4 21 2 0 0 0 0 5 22 1 0 0 0 0 5 47 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 19 1 0 0 0 0 11 22 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 25 2 0 0 0 0 19 24 2 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6466 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.43 10 0.42 11 0.06 13 0.06 14 0.42 15 0.14 18 -0.28 19 -0.29 2 -0.68 20 0.42 21 0.66 22 0.66 24 -0.29 25 -0.3 3 -0.68 37 0.15 4 -0.57 42 0.15 43 0.4 44 0.15 45 0.15 46 0.4 47 0.5 5 -0.65 6 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 22 anion 5 7 8 9 10 11 rings 8 1 9 10 13 19 20 21 24 rings 8 7 8 12 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 0000194200000001 > <PUBCHEM_MMFF94_ENERGY> 96.1651 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.051 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18192996152037499824 11132069 177 18273495662956239761 11578080 2 17972846346235852788 12173636 292 18272094919587009617 12403814 3 18040151838222444045 12553582 1 18413109455092602688 12592029 89 17968364642171681643 13140716 1 18195807598995952618 13172582 1 18410571756295669704 13224815 77 18333453140099425712 13538477 17 18262234542754360850 13583140 156 17603856836622810416 14178342 30 18200029521508745456 14223421 5 18195540185868574465 14787075 74 18130234873357560657 14790565 3 18268732591623532320 15209289 33 18271816725832983139 15309172 13 18409730655517107601 16945 1 18201155464644796517 17349148 13 18343291570703765690 17357779 13 17619618520580757247 17980427 23 17774707754141343024 18186145 218 18413386553349776916 18219364 16 18261387810967913533 200 152 18270382967382179029 20028762 73 17844249751437764663 20600515 1 18201992249224027744 2334 1 18197494241237601849 23402539 116 18131347493130701564 23559900 14 18272374200890051300 238 59 18047436059595719847 2748010 2 17837206344093963682 34934 24 17702941423162516865 352729 6 18269561687746247654 4340502 62 18262533481395086793 465052 167 17823152249224171275 469060 322 17027976793751346971 633830 44 18131073718640203036 81228 2 17759233390072675827 > <PUBCHEM_SHAPE_MULTIPOLES> 479.27 6.88 2.64 1.58 2.81 1.54 0.29 -1.15 -0.8 -0.26 -0.14 -0.63 -0.17 -0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 1083.824 > <PUBCHEM_SHAPE_VOLUME> 251.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028973: Gibberellin A3
