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Showing structure for CHEM019333: Furazabol
14708 -OEChem-03112018253D 54 58 0 1 0 0 0 0 0999 V2000 -5.4368 1.2454 -0.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8793 1.0222 0.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7201 1.8107 0.3719 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5728 -0.3372 0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 -0.6997 0.3135 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0493 0.5778 -0.2633 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9803 -0.9475 -0.2123 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0857 0.2775 0.1551 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4051 0.0894 -0.3134 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4800 0.4784 0.3514 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1872 1.7760 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 1.6216 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 -1.2718 0.2943 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4609 -1.7721 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 -2.2456 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8027 -1.0372 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 -2.4686 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 1.2744 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1435 0.5705 -1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 0.0859 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 -1.5764 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 0.9560 1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 0.9325 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2432 -0.3620 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3084 -0.5905 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 -1.0639 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 0.3168 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 1.8773 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 2.7105 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 1.7379 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 2.4581 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 -1.1633 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 -2.5993 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 -2.1954 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 -3.1047 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 -2.2240 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4621 -1.2547 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 -1.3984 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -3.3717 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 -2.6668 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 1.5032 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 2.1826 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 0.4536 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7854 -0.2338 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5695 1.5141 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 -0.0724 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 -0.6949 -2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 1.0430 -2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 -1.9251 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -2.3834 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6192 0.7930 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9132 0.4437 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4279 2.0354 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3219 1.0112 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 54 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14708 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.68 10 0.28 18 0.18 2 0.24 21 0.18 23 0.11 24 0.11 3 -0.41 4 -0.41 54 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 acceptor 5 2 3 4 23 24 rings 5 5 6 10 14 16 rings 6 5 6 7 8 11 12 rings 6 7 8 9 13 15 17 rings 6 9 13 18 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 0000397400000001 > <PUBCHEM_MMFF94_ENERGY> 86.2537 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.912 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18040718086347044320 10366900 7 13686294665047426847 10411042 1 17545883092978747818 11132069 177 18259708895767743399 11578080 2 16735219401884913919 11595378 159 17023169501556126468 12011746 2 18410858755101307582 12107183 9 17763747585563376442 12236239 1 17775565321159008793 12403259 415 18260547779841962724 12403814 3 17603868901755397301 12633257 1 18410844478456124424 12788726 201 17059501712323722033 13140716 1 18191032398453132345 13224815 77 18410575072020997531 13402501 40 18409729577438209256 13675066 3 17967256386095803859 14341114 176 18410297990890743808 14341114 328 18202002118399250096 14787075 74 18412259575226658514 14790565 3 18411423946532272320 15163728 17 15265678153173491913 15196674 1 18410292514496360938 15536298 74 18412829057851879582 15788980 27 17676207970110853921 1601671 61 18335138700573780196 16945 1 18193268599045896599 17349148 13 17603590733270560020 17980427 23 17967818305019698133 1813 80 16805605858876523398 19489759 90 16081363046944466341 200 152 17989202650944514225 21033648 29 18187909686525207572 21236236 1 18340204202061700139 21267235 1 18409175423651916378 21279426 13 18339643326682646862 21421861 104 18042683888572881242 22182313 1 17823412704124604567 23227448 37 18342454902078804406 23402539 116 18343014523268677165 23557571 272 18129948991317571303 23559900 14 18413388722841076166 2838139 119 16772939467601005896 296302 2 18272652342017442471 335352 9 18411136936054613990 34797466 226 16343428409108929576 34934 24 18411133607196366535 350125 39 18409167706165326196 351380 180 18413387652898113464 3545911 37 18408323276264740372 3633792 109 18267860598210294301 3680242 22 18336544920026897890 392239 28 18411984662886201448 4214541 1 18410011052404285841 474 4 18342176674086534032 474229 33 18410291436554508610 5104073 3 18409730655485817138 542803 24 17489872630602583536 5486654 2 18411704309106814796 59755656 215 18336549317888967638 633830 44 18131354081151611086 9709674 26 18410580595491819742 > <PUBCHEM_SHAPE_MULTIPOLES> 472.21 11.57 2.15 1.09 4.02 0.69 0.29 -3.14 -2.14 0.18 -0.2 -0.84 -0.25 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 1023.683 > <PUBCHEM_SHAPE_VOLUME> 258 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019333: Furazabol
