PC-Compounds ::= { { id { id cid 70815561 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 17, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 9, 10, 13, 11, 12, 14, 14, 15, 14, 16, 15, 16, 16, 18, 44, 18, 24, 19, 27, 50, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 39, 40, 41, 17, 20, 42, 43, 19, 22, 45, 46, 47, 22, 23, 24, 48, 25, 26, 49, 28, 51, 29, 52, 53, 54, 55, 30, 56, 30, 57, 58 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 40866, 10, -4 }, { 33949, 10, -4 }, { 40595, 10, -4 }, { 1736, 10, -3 }, { 2382, 10, -3 }, { 1193, 10, -4 }, { -9796, 10, -4 }, { -23338, 10, -4 }, { 51334, 10, -4 }, { 28771, 10, -4 }, { 46744, 10, -4 }, { 23428, 10, -4 }, { 45561, 10, -4 }, { 30474, 10, -4 }, { 36516, 10, -4 }, { 14785, 10, -4 }, { 47166, 10, -4 }, { -10766, 10, -4 }, { -22769, 10, -4 }, { 53923, 10, -4 }, { -33947, 10, -4 }, { -34535, 10, -4 }, { -45986, 10, -4 }, { -21444, 10, -4 }, { -45855, 10, -4 }, { -57742, 10, -4 }, { -34212, 10, -4 }, { -57484, 10, -4 }, { -6937, 10, -3 }, { -6924, 10, -3 }, { 60365, 10, -4 }, { 54095, 10, -4 }, { 30807, 10, -4 }, { 20923, 10, -4 }, { 45612, 10, -4 }, { 54697, 10, -4 }, { 14972, 10, -4 }, { 19661, 10, -4 }, { 54377, 10, -4 }, { 48168, 10, -4 }, { 3788, 10, -3 }, { 54695, 10, -4 }, { 42916, 10, -4 }, { 179, 10, -4 }, { 46655, 10, -4 }, { 61613, 10, -4 }, { 58699, 10, -4 }, { -44075, 10, -4 }, { -2003, 10, -3 }, { -15025, 10, -4 }, { -37003, 10, -4 }, { -58239, 10, -4 }, { -36409, 10, -4 }, { -31599, 10, -4 }, { -43259, 10, -4 }, { -57404, 10, -4 }, { -78512, 10, -4 }, { -78294, 10, -4 } }, y { { -39299, 10, -4 }, { -11698, 10, -4 }, { 10677, 10, -4 }, { 4721, 10, -4 }, { 27829, 10, -4 }, { 21708, 10, -4 }, { 813, 10, -4 }, { 35277, 10, -4 }, { -29152, 10, -4 }, { -35298, 10, -4 }, { -1556, 10, -3 }, { -21903, 10, -4 }, { -52356, 10, -4 }, { 1858, 10, -4 }, { 23471, 10, -4 }, { 179, 10, -2 }, { 33897, 10, -4 }, { 14297, 10, -4 }, { 21212, 10, -4 }, { 35747, 10, -4 }, { -8, 10, -3 }, { 13812, 10, -4 }, { -8046, 10, -4 }, { -6043, 10, -4 }, { -20597, 10, -4 }, { -3191, 10, -4 }, { 42625, 10, -4 }, { -28294, 10, -4 }, { -10887, 10, -4 }, { -23439, 10, -4 }, { -32108, 10, -4 }, { -28207, 10, -4 }, { -34553, 10, -4 }, { -42846, 10, -4 }, { -15929, 10, -4 }, { -8354, 10, -4 }, { -19092, 10, -4 }, { -22967, 10, -4 }, { -55504, 10, -4 }, { -52306, 10, -4 }, { -59998, 10, -4 }, { 31111, 10, -4 }, { 43469, 10, -4 }, { 31763, 10, -4 }, { 3873, 10, -3 }, { 43508, 10, -4 }, { 26475, 10, -4 }, { 18959, 10, -4 }, { -16801, 10, -4 }, { 40457, 10, -4 }, { -24657, 10, -4 }, { 6393, 10, -4 }, { 39266, 10, -4 }, { 53245, 10, -4 }, { 41821, 10, -4 }, { -38043, 10, -4 }, { -714, 10, -3 }, { -29432, 10, -4 } }, z { { 1223, 10, -4 }, { -1273, 10, -4 }, { -1549, 10, -4 }, { -875, 10, -4 }, { -1154, 10, -4 }, { -49, 10, -3 }, { -104, 10, -4 }, { 165, 10, -4 }, { -519, 10, -4 }, { -6068, 10, -4 }, { 4808, 10, -4 }, { -935, 10, -4 }, { -34, 10, -2 }, { -1228, 10, -4 }, { -149, 10, -3 }, { -861, 10, -4 }, { -1829, 10, -4 }, { -123, 10, -4 }, { 196, 10, -4 }, { 11737, 10, -4 }, { 589, 10, -4 }, { 558, 10, -4 }, { 96, 10, -3 }, { 252, 10, -4 }, { 7044, 10, -4 }, { -4762, 10, -4 }, { -5558, 10, -4 }, { 7405, 10, -4 }, { -4402, 10, -4 }, { 1682, 10, -4 }, { 4958, 10, -4 }, { -11109, 10, -4 }, { -16837, 10, -4 }, { -4749, 10, -4 }, { 15719, 10, -4 }, { 2573, 10, -4 }, { -7332, 10, -4 }, { 9317, 10, -4 }, { 2294, 10, -4 }, { -14046, 10, -4 }, { -1766, 10, -4 }, { -9296, 10, -4 }, { -5074, 10, -4 }, { -1095, 10, -4 }, { 19369, 10, -4 }, { 1111, 10, -3 }, { 15081, 10, -4 }, { 1219, 10, -4 }, { -35, 10, -4 }, { 269, 10, -3 }, { 11864, 10, -4 }, { -9859, 10, -4 }, { -15746, 10, -4 }, { -6081, 10, -4 }, { 549, 10, -4 }, { 12192, 10, -4 }, { -8912, 10, -4 }, { 1961, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04388F4900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1088597, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 60944, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18338234868966778877", "10411042 1 18194965141762806630", "10693767 8 18270101540352359031", "10835480 77 18335975459293731413", "11135926 11 18267291221877671830", "11136131 41 18335692897643082146", "11409948 41 18127112278148549791", "11443803 9 17897728893870656540", "117089 54 18196943162490631686", "11719270 70 18265892639420232328", "11963148 33 18192988446592721699", "12107183 9 18054238626610804337", "12202916 173 17897997177794084680", "13073987 5 18341055202892581193", "13533116 47 18411138056265513975", "13911852 28 18411980291495827423", "13989917 61 18338239383341871699", "140371 6 18043260226287912789", "14068700 686 18410574032412851133", "14347332 77 18410292472084485381", "14840074 17 17845938554184094381", "14866123 147 18195251010580102065", "15320467 1 18410294670866323483", "15361156 5 18115326491795706865", "15419008 42 18043785672623290469", "15537594 2 17987518289583596365", "15803439 3 16957927960866912830", "17492 89 18411136892165826983", "17909252 39 18411703188051785754", "18393751 57 17908969243463239728", "19301676 85 18408881833565279823", "19301679 30 18410301332992491819", "19311894 1 17761777269295776210", "19319366 153 18127409171192065500", "20286276 3 18337957779098735037", "21133410 32 16447903940479590010", "21197605 99 18265335195362092778", "21279426 13 18260822688562672943", "21307412 95 17835801893798582414", "21703447 108 18336256877723314546", "22224240 67 18055630870372202056", "22311459 1 18266740379485387572", "22956985 138 18336823084169281210", "23559900 14 18196081149937694184", "23569914 152 17689682326949931527", "23572383 38 18114466785451427907", "3004659 81 18113333133006906427", "32027 91 18192984929024113855", "3421961 26 18411136922679049418", "345986 75 17560808744814186353", "3534868 343 18263374731712371797", "50009960 94 18042665265869680994", "5104073 3 18343868805449927977", "59755656 215 18336832016641005908", "6441014 3 17762616192690098898", "7970288 3 18049159960896024074", "9709674 26 18335988575289890234" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57754, 10, -2 }, { 1679, 10, -2 }, { 657, 10, -2 }, { 74, 10, -2 }, { 1449, 10, -2 }, { 197, 10, -2 }, { 7, 10, -2 }, { 1014, 10, -2 }, { 103, 10, -2 }, { -89, 10, -1 }, { -25, 10, -2 }, { -2, 10, -2 }, { -3, 10, -2 }, { 187, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 123684, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3075, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 26, 19, 24, 23, 10, 21, 4, 22, 16, 28, 20, 15, 7, 13, 3, 6, 30, 25, 5, 27, 18, 29, 9, 12, 2, 8, 11, 14, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "36", "1 -0.81", "10 0.27", "11 0.37", "12 0.37", "13 0.27", "14 0.72", "15 0.48", "16 0.72", "17 0.14", "18 0.41", "19 0.1", "2 -0.84", "22 -0.15", "24 0.16", "25 -0.15", "26 -0.15", "27 0.37", "28 -0.15", "29 -0.15", "3 -0.62", "30 -0.15", "4 -0.62", "44 0.4", "48 0.15", "49 0.15", "5 -0.62", "50 0.4", "51 0.15", "52 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.6", "7 -0.62", "8 -0.87", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 1 cation", "1 20 hydrophobe", "1 6 donor", "1 7 acceptor", "1 8 cation", "1 8 donor", "4 2 3 4 14 cation", "4 4 5 6 16 cation", "6 1 2 9 10 11 12 rings", "6 23 25 26 28 29 30 rings", "6 3 4 5 14 15 16 rings", "6 7 18 19 21 22 24 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 13 } } }