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Showing structure for T3D0821: Heratomin
181312 -OEChem-10171906563D 34 36 0 0 0 0 0 0 0999 V2000 0.2855 2.6961 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 0.3293 -0.4179 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 0.0625 0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4889 -1.2136 0.3034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 1.3886 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 1.4107 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 0.1369 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4331 -1.0372 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 0.2687 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 -0.9634 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 2.7476 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 -2.3174 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 3.4978 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 -0.7597 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4512 -2.3693 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 -1.1512 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 -0.2656 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2877 -0.6727 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5254 -0.0515 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5623 -1.7367 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 -1.8942 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 3.1328 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 -3.2296 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 4.5589 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 -1.1910 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 -1.5332 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9672 -3.3230 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0118 0.5158 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1325 -0.8157 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 0.4156 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2924 0.7200 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1499 -2.5451 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6628 -2.1871 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1369 -1.3157 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 3 16 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 181312 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 18 11 10 46 38 31 1 12 43 25 14 40 45 37 23 6 39 41 5 34 4 28 9 24 36 48 32 26 42 21 44 22 20 33 27 7 17 13 8 49 19 35 15 47 30 29 3 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.28 10 -0.15 11 -0.15 12 -0.18 13 -0.01 14 0.42 15 -0.14 16 0.71 17 -0.29 18 -0.28 19 0.14 2 -0.36 20 0.14 21 0.15 22 0.15 23 0.15 24 0.15 27 0.15 28 0.15 3 -0.23 4 -0.57 6 0.14 7 0.08 8 0.03 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 4 acceptor 3 18 19 20 hydrophobe 5 1 5 6 11 13 rings 6 3 7 8 12 15 16 rings 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0002C44000000002 > <PUBCHEM_MMFF94_ENERGY> 51.6676 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.648 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18196635325932202938 10411042 1 18338234985389344583 11056379 131 18338242544526394108 11265709 11 18408605889550339177 12236239 1 17748826298389617390 12553582 1 18336250323556215635 12788726 201 18335719246802543380 13140716 1 18268154326153310739 13257819 101 13901363486295300849 13288520 33 18410012143305191807 13540713 5 17840033171974245151 13862211 1 18411136969960963839 14508225 48 18337659893268284333 14790565 3 17548138822650364944 15042514 8 18338520746326795693 15099037 37 18341894061085856340 16087824 20 18265050242337708477 17492 89 17834392707046224995 17804303 29 18342176665507148832 17844677 252 18412269398771471040 17980427 23 17417824958640911633 18006028 8 18410851088220895135 19141452 34 17988362667100919455 200 152 17894628162740028098 20510252 161 18270961220014003672 20600515 1 18201172038876067135 21033648 29 17417230067020621114 21065201 7 18268145371584647074 21236236 1 18343019943681123177 21267235 1 18336272314010232595 21304253 13 18343867731956075545 2297311 6 18412554193267551174 23175994 123 18335702788567129351 23366157 5 17754734162933126205 23402539 116 18343295968639721639 23557571 272 18272095955090346412 23559900 14 18411128156577283128 23845131 108 17478345136329333465 25147074 1 18189354457863048212 3004659 81 18041282144860886022 314173 85 18412270553258213930 335352 9 18410009949515510989 4214541 1 18339641123649084888 4409770 3 18261662676496390677 5104073 3 18054522558730775635 59755656 215 18337390439715267231 68521 5 18408885118169457316 7364860 26 17980202216622220297 8863177 126 17607259941576645875 9709674 26 18199469853496212566 > <PUBCHEM_SHAPE_MULTIPOLES> 388.11 11.61 3.17 0.71 17.51 2.53 0 -7.52 1.63 -3.08 -0.18 0.49 -0.08 0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 846.038 > <PUBCHEM_SHAPE_VOLUME> 212.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0821: Heratomin
