PC-Compounds ::= { { id { id cid 66574502 }, 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 }, element { cl, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 16, 18, 25, 19, 26, 24, 27, 6, 11, 12, 10, 13, 16, 9, 10, 11, 13, 14, 16, 28, 15, 29, 30, 17, 18, 31, 20, 21, 19, 32, 19, 22, 33, 23, 34, 24, 35, 24, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -3778, 10, -4 }, { -45584, 10, -4 }, { -59178, 10, -4 }, { 66402, 10, -4 }, { 12046, 10, -4 }, { 10151, 10, -4 }, { -22367, 10, -4 }, { -8002, 10, -4 }, { -20887, 10, -4 }, { -2267, 10, -4 }, { 1446, 10, -4 }, { 24597, 10, -4 }, { -27592, 10, -4 }, { -26838, 10, -4 }, { 35744, 10, -4 }, { -9764, 10, -4 }, { -40458, 10, -4 }, { -39726, 10, -4 }, { -46512, 10, -4 }, { 39588, 10, -4 }, { 42204, 10, -4 }, { 49893, 10, -4 }, { 52509, 10, -4 }, { 56353, 10, -4 }, { -37919, 10, -4 }, { -69884, 10, -4 }, { 69823, 10, -4 }, { 1667, 10, -4 }, { 2727, 10, -3 }, { 22963, 10, -4 }, { -20963, 10, -4 }, { -46086, 10, -4 }, { 34614, 10, -4 }, { 39357, 10, -4 }, { 52367, 10, -4 }, { 57512, 10, -4 }, { -35657, 10, -4 }, { -2892, 10, -3 }, { -44121, 10, -4 }, { -79308, 10, -4 }, { -69271, 10, -4 }, { -6974, 10, -3 }, { 77994, 10, -4 }, { 73596, 10, -4 }, { 61492, 10, -4 } }, y { { -42513, 10, -4 }, { 26888, 10, -4 }, { 6393, 10, -4 }, { 8339, 10, -4 }, { -5273, 10, -4 }, { -17594, 10, -4 }, { -23378, 10, -4 }, { -4227, 10, -4 }, { -125, 10, -4 }, { -17241, 10, -4 }, { 3187, 10, -4 }, { -2081, 10, -4 }, { -1085, 10, -3 }, { 12557, 10, -4 }, { 692, 10, -4 }, { -27044, 10, -4 }, { -8097, 10, -4 }, { 14728, 10, -4 }, { 4427, 10, -4 }, { 13838, 10, -4 }, { -9884, 10, -4 }, { 16409, 10, -4 }, { -7314, 10, -4 }, { 5833, 10, -4 }, { 36876, 10, -4 }, { 3442, 10, -4 }, { 22012, 10, -4 }, { 13378, 10, -4 }, { -10486, 10, -4 }, { 6529, 10, -4 }, { 20102, 10, -4 }, { -1591, 10, -3 }, { 22163, 10, -4 }, { -20178, 10, -4 }, { 26849, 10, -4 }, { -15593, 10, -4 }, { 33966, 10, -4 }, { 39531, 10, -4 }, { 45885, 10, -4 }, { 5576, 10, -4 }, { 9704, 10, -4 }, { -714, 10, -3 }, { 22152, 10, -4 }, { 26756, 10, -4 }, { 27573, 10, -4 } }, z { { -5706, 10, -4 }, { 827, 10, -4 }, { -12041, 10, -4 }, { -16397, 10, -4 }, { 13911, 10, -4 }, { 8833, 10, -4 }, { -6876, 10, -4 }, { 5839, 10, -4 }, { 1839, 10, -4 }, { 3727, 10, -4 }, { 12395, 10, -4 }, { 20297, 10, -4 }, { -472, 10, -3 }, { 3744, 10, -4 }, { 10518, 10, -4 }, { -2837, 10, -4 }, { -9189, 10, -4 }, { -929, 10, -4 }, { -7381, 10, -4 }, { 7876, 10, -4 }, { 4115, 10, -4 }, { -1166, 10, -4 }, { -4927, 10, -4 }, { -7567, 10, -4 }, { 7542, 10, -4 }, { -3101, 10, -4 }, { -18626, 10, -4 }, { 16017, 10, -4 }, { 26824, 10, -4 }, { 26892, 10, -4 }, { 8844, 10, -4 }, { -14294, 10, -4 }, { 12784, 10, -4 }, { 6115, 10, -4 }, { -2755, 10, -4 }, { -9876, 10, -4 }, { 17857, 10, -4 }, { 189, 10, -3 }, { 8066, 10, -4 }, { -8218, 10, -4 }, { 5856, 10, -4 }, { -305, 10, -4 }, { -25914, 10, -4 }, { -9503, 10, -4 }, { -23059, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F7D8A600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 110508, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45831, 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 { "10 15 12901550169909956078", "10591671 39 18408039624483526087", "10670039 82 18339920420313141680", "10674148 151 16487260945640035979", "107951 10 18342175595992578334", "10906281 52 18336265635952791761", "11796584 16 13542169620037340655", "12236239 1 17967245403722256571", "12390115 104 17988644031083447561", "12895836 83 18335138743418153078", "12895837 130 17897458413656127260", "13257819 37 18342177786472975615", "13383665 225 18269562642221108965", "13540713 4 17629189700833986178", "13668630 136 15482670199396933405", "13690498 29 17913495924360643566", "13782708 43 13469821798322893557", "14114211 68 18200596895874638987", "14251757 5 18269837678086547282", "1454969 45 18411693284817192613", "14790565 3 18341047415689456313", "14840074 17 17894630340172663045", "14848178 5 12751229312010139892", "15064981 194 18117857696074444701", "15131766 46 17096079311636832756", "15163728 17 18339652126516592375", "15183329 4 18272654541288624320", "15188451 53 11240007745683491878", "15575132 122 18114454570596151597", "15950262 2 16229102157153965527", "16991971 28 17914598700743820207", "17349148 13 12463292548423058800", "17857418 61 9943517527132680329", "19784866 240 13830137208546487418", "20567600 234 14996288015531209631", "20645477 70 15841546414574739106", "21756936 100 17604152640079691810", "21792934 111 8358269137638816695", "22061861 79 16415477168731374020", "22122407 14 16733255738621531493", "221357 26 17988916777937584849", "22849339 104 18200597033024091910", "23366157 5 17977375032978085363", "23536364 44 17131832019563118945", "23559900 14 17916862556007861264", "24771750 20 18128825135857672103", "255183 451 17190371427676814943", "27425 322 17821733866477009926", "3004659 81 18341047412101779930", "3298306 158 17774997977639329614", "3472631 163 18187087286703554998", "38570 142 17894919520890057210", "392239 28 9007059071751947676", "393628 194 16881616373901576332", "4058900 60 18264205816847985227", "4258327 124 17168437063606182351", "543368 44 18040435520380062092", "59755656 215 17417808431480058407", "6608658 132 18333447629646569821", "6898599 12 18193279813453387870" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52497, 10, -2 }, { 1629, 10, -2 }, { 349, 10, -2 }, { 141, 10, -2 }, { 998, 10, -2 }, { 133, 10, -2 }, { -4, 10, -2 }, { -1209, 10, -2 }, { 845, 10, -2 }, { -242, 10, -2 }, { 43, 10, -2 }, { 179, 10, -2 }, { -3, 10, -1 }, { -19, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1148557, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2881, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 12, 7, 6, 13, 14, 8, 11, 5, 9, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.29", "11 -0.3", "12 0.4", "13 0.31", "14 -0.15", "15 -0.14", "16 0.49", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 0.28", "26 0.28", "27 0.28", "28 0.15", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "5 0.31", "6 -0.71", "7 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "5 5 6 8 10 11 rings", "6 15 20 21 22 23 24 rings", "6 7 8 9 10 13 16 rings", "6 9 13 14 17 18 19 rings" } } }, count { heavy-atom 27, 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 1 } } }