PC-Compounds ::= { { id { id cid 60167855 }, 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, 59, 60, 61 }, element { 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, 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, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32 }, aid2 { 13, 16, 44, 11, 13, 15, 26, 27, 11, 20, 30, 32, 7, 9, 10, 33, 8, 12, 11, 14, 34, 35, 36, 37, 38, 39, 17, 40, 15, 19, 41, 20, 18, 42, 43, 19, 45, 21, 22, 46, 47, 24, 48, 25, 49, 24, 25, 28, 50, 51, 52, 53, 54, 55, 56, 57, 29, 30, 31, 58, 59, 32, 60, 61 }, order { single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 12375, 10, -4 }, { 20532, 10, -4 }, { 28551, 10, -4 }, { 36908, 10, -4 }, { -67914, 10, -4 }, { 10433, 10, -4 }, { 20233, 10, -4 }, { 28931, 10, -4 }, { -4148, 10, -4 }, { 12994, 10, -4 }, { 28782, 10, -4 }, { 20562, 10, -4 }, { 20646, 10, -4 }, { 37957, 10, -4 }, { 28506, 10, -4 }, { 3678, 10, -4 }, { 2959, 10, -3 }, { -9041, 10, -4 }, { 38287, 10, -4 }, { 36519, 10, -4 }, { -17286, 10, -4 }, { -12691, 10, -4 }, { -32832, 10, -4 }, { -29182, 10, -4 }, { -24586, 10, -4 }, { 37744, 10, -4 }, { 19351, 10, -4 }, { -45175, 10, -4 }, { -46432, 10, -4 }, { -56111, 10, -4 }, { -58419, 10, -4 }, { -68762, 10, -4 }, { 11196, 10, -4 }, { -5971, 10, -4 }, { -11075, 10, -4 }, { -661, 10, -3 }, { 2327, 10, -3 }, { 6227, 10, -4 }, { 11435, 10, -4 }, { 13891, 10, -4 }, { 44807, 10, -4 }, { 8842, 10, -4 }, { 1227, 10, -4 }, { 11259, 10, -4 }, { 29847, 10, -4 }, { 45314, 10, -4 }, { 4308, 10, -3 }, { -14569, 10, -4 }, { -6384, 10, -4 }, { -35167, 10, -4 }, { -27166, 10, -4 }, { 38377, 10, -4 }, { 34466, 10, -4 }, { 47851, 10, -4 }, { 18494, 10, -4 }, { 22822, 10, -4 }, { 9302, 10, -4 }, { -38254, 10, -4 }, { -56126, 10, -4 }, { -59609, 10, -4 }, { -78308, 10, -4 } }, y { { 25943, 10, -4 }, { 4322, 10, -4 }, { 36291, 10, -4 }, { 479, 10, -4 }, { 37, 10, -2 }, { -21861, 10, -4 }, { -26416, 10, -4 }, { -17475, 10, -4 }, { -24265, 10, -4 }, { -28311, 10, -4 }, { -3457, 10, -4 }, { -39953, 10, -4 }, { 174, 10, -2 }, { -22071, 10, -4 }, { 22695, 10, -4 }, { 21608, 10, -4 }, { -44549, 10, -4 }, { 15985, 10, -4 }, { -35609, 10, -4 }, { 13674, 10, -4 }, { 23845, 10, -4 }, { 2864, 10, -4 }, { 5463, 10, -4 }, { 18584, 10, -4 }, { -2397, 10, -4 }, { 45525, 10, -4 }, { 41499, 10, -4 }, { 6, 10, -4 }, { -13576, 10, -4 }, { 8148, 10, -4 }, { -18531, 10, -4 }, { -9559, 10, -4 }, { -11068, 10, -4 }, { -20112, 10, -4 }, { -19495, 10, -4 }, { -34932, 10, -4 }, { -26442, 10, -4 }, { -24113, 10, -4 }, { -3915, 10, -3 }, { -47122, 10, -4 }, { -15239, 10, -4 }, { 14572, 10, -4 }, { 30284, 10, -4 }, { 35418, 10, -4 }, { -55089, 10, -4 }, { -39188, 10, -4 }, { 16808, 10, -4 }, { 34082, 10, -4 }, { -3363, 10, -4 }, { 24973, 10, -4 }, { -12569, 10, -4 }, { 55041, 10, -4 }, { 4762, 10, -3 }, { 41317, 10, -4 }, { 52401, 10, -4 }, { 38874, 10, -4 }, { 37361, 10, -4 }, { -20591, 10, -4 }, { 18803, 10, -4 }, { -2907, 10, -3 }, { -12915, 10, -4 } }, z { { -10469, 10, -4 }, { -671, 10, -3 }, { 1002, 10, -3 }, { 10547, 10, -4 }, { 6823, 10, -4 }, { 13868, 10, -4 }, { 3535, 10, -4 }, { -2706, 10, -4 }, { 9568, 10, -4 }, { 27606, 10, -4 }, { 556, 10, -4 }, { 189, 10, -4 }, { -3388, 10, -4 }, { -12296, 10, -4 }, { 6641, 10, -4 }, { -2119, 10, -3 }, { -9401, 10, -4 }, { -15809, 10, -4 }, { -15642, 10, -4 }, { 13339, 10, -4 }, { -7759, 10, -4 }, { -18822, 10, -4 }, { -5733, 10, -4 }, { -2722, 10, -4 }, { -13785, 10, -4 }, { 3565, 10, -4 }, { 20007, 10, -4 }, { -511, 10, -4 }, { 219, 10, -3 }, { 1956, 10, -4 }, { 7204, 10, -4 }, { 9326, 10, -4 }, { 15538, 10, -4 }, { -377, 10, -4 }, { 16587, 10, -4 }, { 9216, 10, -4 }, { 30922, 10, -4 }, { 3513, 10, -3 }, { 27437, 10, -4 }, { 4895, 10, -4 }, { -17265, 10, -4 }, { -27838, 10, -4 }, { -27444, 10, -4 }, { -7029, 10, -4 }, { -1201, 10, -3 }, { -23109, 10, -4 }, { 21401, 10, -4 }, { -5318, 10, -4 }, { -25111, 10, -4 }, { 3715, 10, -4 }, { -16605, 10, -4 }, { 8947, 10, -4 }, { -6669, 10, -4 }, { 318, 10, -3 }, { 1943, 10, -3 }, { 30053, 10, -4 }, { 18623, 10, -4 }, { 799, 10, -4 }, { -112, 10, -4 }, { 9445, 10, -4 }, { 13241, 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 "039616AF00000001" }, { 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 { 1327907, 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 { 50892, 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 { "10169797 241 18114757004691390171", "10864689 126 17969503711166230683", "10928967 22 17680434351353958931", "114674 6 18260828189440066931", "11513181 2 17978804724332276566", "12035758 1 18266435738440916032", "12156800 1 16034150880994096770", "12778500 126 17845946121763514907", "12788726 201 16683704907339100036", "13150687 139 17315667190347594396", "13402501 40 18186521003317785738", "13533116 47 18411989061718656685", "13583140 156 18341598318492351285", "13692114 37 18050006898296667054", "14363568 33 18341611478202957350", "14863182 85 18188776187687292916", "15392192 104 17752502103659278985", "16992610 120 17828494901427836412", "17909252 39 17981046311030586774", "19319366 153 17916298518784635824", "1979834 28 18335422434513501369", "20775530 9 18192426377275686783", "21133410 38 18128256895037551503", "21197605 99 18119532287065649411", "23559900 14 18187650172396081653", "3117164 225 18196943171697127417", "3178227 256 18411695522252866072", "3886686 26 17908714930107037097", "392239 28 18263629809787379897", "394071 54 18407758149554126017", "5776283 40 18265914599814487348", "57816373 69 18129385913042847567", "6287921 2 18411412938372713839", "6823239 73 18193270797752816586", "86090 222 17967823742881298715", "9777508 108 17405700866901366504" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63364, 10, -2 }, { 1201, 10, -2 }, { 609, 10, -2 }, { 19, 10, -1 }, { 2516, 10, -2 }, { 72, 10, -2 }, { -26, 10, -2 }, { -318, 10, -2 }, { -272, 10, -2 }, { -1001, 10, -2 }, { -102, 10, -2 }, { -97, 10, -2 }, { -7, 10, -2 }, { 288, 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 { 1377408, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3424, 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, 12, 27, 35, 52, 34, 18, 25, 9, 7, 54, 24, 16, 43, 37, 49, 42, 47, 50, 19, 11, 51, 5, 15, 4, 32, 23, 48, 20, 41, 28, 6, 10, 22, 13, 45, 8, 2, 30, 31, 21, 40, 29, 26, 14, 53, 44, 33, 46, 36, 3, 39, 17, 38 } } } } }, 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 { "41", "1 -0.87", "11 0.62", "12 -0.15", "13 0.41", "14 -0.15", "15 0.1", "16 0.51", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.62", "20 0.16", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 0.37", "27 0.37", "29 -0.15", "3 -0.84", "30 0.16", "31 -0.15", "32 0.16", "4 -0.62", "40 0.15", "41 0.15", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "58 0.15", "59 0.15", "6 0.14", "60 0.15", "61 0.15", "7 -0.14" } }, { 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 { 7, 10, 0 } }, { 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 { "10", "1 1 donor", "1 3 cation", "1 5 acceptor", "3 1 2 13 cation", "3 2 4 11 cation", "3 6 9 10 hydrophobe", "6 18 21 22 23 24 25 rings", "6 2 4 11 13 15 20 rings", "6 5 28 29 30 31 32 rings", "6 7 8 12 14 17 19 rings" } } }, count { heavy-atom 32, 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 3 } } }