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Showing structure for FDB018037 (Fumitremorgin C)
403923 -OEChem-03252318233D 53 57 0 1 0 0 0 0 0999 V2000 2.9501 -1.5525 -1.6794 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 2.4857 1.7417 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5417 0.8298 -0.3874 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 -0.1600 -0.3819 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 1.2952 0.1521 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0183 -1.0205 -0.5952 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 1.2620 0.0358 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7507 0.6504 -1.1491 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4982 -1.1820 -0.2975 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2008 0.2258 -1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 1.5109 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7609 -0.4949 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 1.5671 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 1.7293 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9824 1.2952 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 0.7299 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8216 -0.5115 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 0.9965 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 -2.0953 0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 -0.1183 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2595 2.0727 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 -3.4140 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4010 -0.2047 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 1.9978 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 0.8760 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -4.2712 2.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 -4.1556 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0558 -0.3438 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 1.8439 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 1.3779 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 -1.7262 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4728 0.1805 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 -0.7595 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1353 2.5826 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 1.2009 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3241 0.8682 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 2.5903 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9930 0.9766 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 2.2001 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 -1.9194 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 -1.6221 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 2.9541 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7768 -1.1020 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2713 2.8292 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 -3.6908 2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0278 -4.7130 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 -5.0778 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 -4.9316 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0141 -4.6460 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4257 -3.5419 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8986 -1.2333 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6599 -0.4672 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1385 -0.2105 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 40 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 403923 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.57 11 0.18 12 0.57 13 0.3 14 0.57 16 -0.18 17 -0.33 19 -0.29 2 -0.57 20 -0.15 21 -0.15 22 -0.28 23 -0.15 24 -0.15 25 0.08 26 0.14 27 0.14 28 0.28 3 -0.36 4 -0.66 40 0.27 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.66 6 0.03 7 0.36 8 0.36 9 0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 cation 1 6 donor 3 22 26 27 hydrophobe 5 5 8 10 13 15 rings 5 6 16 17 18 20 rings 6 18 20 21 23 24 25 rings 6 4 5 7 8 12 14 rings 6 4 7 9 11 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 000629D300000001 > <PUBCHEM_MMFF94_ENERGY> 84.6268 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.132 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18260832600582398756 10190108 129 18190749829093860867 10305334 12 17477993619130578416 10693767 8 18059855004640243654 10906281 52 18129402521675982064 11421498 54 12966866601949024252 11578080 2 17752477664789262157 12236239 1 16343709828652069985 13540713 4 17840593918556722232 13540713 5 18125717886560033361 13692114 37 18129084770778060430 13968360 50 18114176415249287179 14790565 3 18410578353334138552 14931854 50 18201164273401675180 14955137 171 18051125896170979362 15131766 46 16155978260417766452 15927050 60 18410007767066651611 18222031 100 10231754479011002636 18608769 82 18340211916049537843 19319366 153 18335981995564231063 19784866 34 18408888408140688807 20554085 129 18336532885048415089 20567600 347 18261393325600530730 21033648 29 18337951315373428128 21049683 118 18193533761741833034 21054139 6 18410006676460605799 21267235 1 17988931093627948029 21421861 104 18047474417827444320 21796203 349 17328337669777261683 221357 26 17846500326768577209 22393880 68 18270680853508328373 22956985 138 17753032909255135706 23558518 356 17904755935994374116 23559900 14 17917423289025460809 23569917 315 18335707134895626866 24893989 43 13418429507617027641 27425 322 17241892184658770472 3004659 81 18341621374303407892 335352 9 18343587352644164988 3380486 145 17043454709399810266 34797466 226 16702306775438032228 3545911 37 18273496792970891205 3759504 43 18187089506774658002 404807 78 17823985735347964763 4058900 60 18188501176398491785 4258327 124 17679600084137715124 4340502 62 18333734619365997863 474 4 18260835907754858069 59755656 215 18273216408514732997 59755656 520 18335134323659675870 67856867 119 18191300477674870595 70251023 43 17911250416009271814 9709674 26 17984702483433999432 > <PUBCHEM_SHAPE_MULTIPOLES> 543.68 12.85 3.79 1.35 10.82 5.92 0.19 -8.57 -4.57 -1.52 2.24 -1.01 0.5 -0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 1197.933 > <PUBCHEM_SHAPE_VOLUME> 292.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB018037 (Fumitremorgin C)
