PC-Compounds ::= { { id { id cid 4530306 }, 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 }, element { s, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 19, 25, 15, 22, 7, 8, 12, 14, 15, 47, 16, 20, 22, 9, 31, 32, 10, 33, 34, 11, 35, 36, 11, 37, 38, 39, 40, 13, 41, 42, 14, 43, 44, 45, 46, 17, 18, 19, 18, 21, 48, 23, 26, 49, 50, 23, 51, 24, 52, 25, 27, 28, 53, 54, 55, 29, 56, 30, 57, 30, 58, 59 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 42746, 10, -4 }, { -13929, 10, -4 }, { 31195, 10, -4 }, { -4858, 10, -3 }, { -23213, 10, -4 }, { 18111, 10, -4 }, { -46684, 10, -4 }, { -62678, 10, -4 }, { -5512, 10, -3 }, { -71636, 10, -4 }, { -69869, 10, -4 }, { -40098, 10, -4 }, { -4116, 10, -3 }, { -36963, 10, -4 }, { -12446, 10, -4 }, { 16197, 10, -4 }, { 838, 10, -4 }, { 3406, 10, -4 }, { 26327, 10, -4 }, { 6722, 10, -4 }, { 10962, 10, -4 }, { 29613, 10, -4 }, { 23625, 10, -4 }, { 40258, 10, -4 }, { 47301, 10, -4 }, { 7364, 10, -4 }, { 43909, 10, -4 }, { 57913, 10, -4 }, { 54438, 10, -4 }, { 61449, 10, -4 }, { -4925, 10, -3 }, { -36151, 10, -4 }, { -6438, 10, -3 }, { -66061, 10, -4 }, { -5388, 10, -3 }, { -51549, 10, -4 }, { -69235, 10, -4 }, { -82125, 10, -4 }, { -7388, 10, -3 }, { -75565, 10, -4 }, { -42923, 10, -4 }, { -29642, 10, -4 }, { -51072, 10, -4 }, { -34403, 10, -4 }, { -38166, 10, -4 }, { -43208, 10, -4 }, { -21653, 10, -4 }, { -4394, 10, -4 }, { 7093, 10, -4 }, { -3054, 10, -4 }, { 9194, 10, -4 }, { 31369, 10, -4 }, { -942, 10, -4 }, { 6748, 10, -4 }, { 16714, 10, -4 }, { 38626, 10, -4 }, { 63502, 10, -4 }, { 57208, 10, -4 }, { 69671, 10, -4 } }, y { { 7146, 10, -4 }, { 37618, 10, -4 }, { -30715, 10, -4 }, { -5275, 10, -4 }, { 17898, 10, -4 }, { -11529, 10, -4 }, { -19819, 10, -4 }, { -1618, 10, -4 }, { -27168, 10, -4 }, { -8372, 10, -4 }, { -23514, 10, -4 }, { 1627, 10, -4 }, { 16771, 10, -4 }, { 21205, 10, -4 }, { 26426, 10, -4 }, { 2731, 10, -4 }, { 2155, 10, -3 }, { 7825, 10, -4 }, { 11978, 10, -4 }, { -19548, 10, -4 }, { 30537, 10, -4 }, { -18598, 10, -4 }, { 25781, 10, -4 }, { -11964, 10, -4 }, { -853, 10, -4 }, { -22054, 10, -4 }, { -17954, 10, -4 }, { 4278, 10, -4 }, { -12744, 10, -4 }, { -1647, 10, -4 }, { -23456, 10, -4 }, { -22313, 10, -4 }, { 9101, 10, -4 }, { -4306, 10, -4 }, { -3799, 10, -3 }, { -24628, 10, -4 }, { -4516, 10, -4 }, { -587, 10, -3 }, { -27575, 10, -4 }, { -28051, 10, -4 }, { -96, 10, -3 }, { -1442, 10, -4 }, { 20683, 10, -4 }, { 21437, 10, -4 }, { 32068, 10, -4 }, { 16698, 10, -4 }, { 9065, 10, -4 }, { 1151, 10, -4 }, { -29266, 10, -4 }, { -15489, 10, -4 }, { 41258, 10, -4 }, { 33002, 10, -4 }, { -28442, 10, -4 }, { -12657, 10, -4 }, { -27001, 10, -4 }, { -26701, 10, -4 }, { 12967, 10, -4 }, { -17381, 10, -4 }, { 2408, 10, -4 } }, z { { 1549, 10, -3 }, { -4706, 10, -4 }, { 5236, 10, -4 }, { -5914, 10, -4 }, { 3207, 10, -4 }, { 7531, 10, -4 }, { -6851, 10, -4 }, { -7889, 10, -4 }, { 3579, 10, -4 }, { 2504, 10, -4 }, { 2352, 10, -4 }, { -15627, 10, -4 }, { -13758, 10, -4 }, { 227, 10, -4 }, { 514, 10, -4 }, { 7116, 10, -4 }, { 3876, 10, -4 }, { 4069, 10, -4 }, { 1034, 10, -3 }, { 12127, 10, -4 }, { 6911, 10, -4 }, { 3497, 10, -4 }, { 1019, 10, -3 }, { -4343, 10, -4 }, { 339, 10, -4 }, { 27052, 10, -4 }, { -16486, 10, -4 }, { -7229, 10, -4 }, { -23994, 10, -4 }, { -19359, 10, -4 }, { -16888, 10, -4 }, { -5073, 10, -4 }, { -6587, 10, -4 }, { -17983, 10, -4 }, { 2386, 10, -4 }, { 13641, 10, -4 }, { 12496, 10, -4 }, { 549, 10, -4 }, { -7015, 10, -4 }, { 10536, 10, -4 }, { -25915, 10, -4 }, { -14365, 10, -4 }, { -16228, 10, -4 }, { -21056, 10, -4 }, { 1033, 10, -4 }, { 8003, 10, -4 }, { 7947, 10, -4 }, { 577, 10, -4 }, { 7038, 10, -4 }, { 9578, 10, -4 }, { 6911, 10, -4 }, { 12711, 10, -4 }, { 30215, 10, -4 }, { 32641, 10, -4 }, { 29876, 10, -4 }, { -20202, 10, -4 }, { -3827, 10, -4 }, { -33416, 10, -4 }, { -25182, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0045208200000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 867847, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40614, 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 18339916129867088778", "10864689 126 18336257964962463415", "11227688 84 18191039918693006850", "11315621 136 18336265733877761637", "117089 54 17772764770733905054", "12422481 6 17275386512717197261", "13103583 49 13901900107450668949", "13383661 66 18201168723119811707", "1361 87 17968663860513204899", "13690498 29 18340488876725704477", "14767858 380 18187655695280905972", "14931854 50 18187358818878935063", "15064986 96 17845670239452019223", "15361156 5 18040439910854717565", "15537594 2 18264493892936176665", "15721738 202 17676494981616719511", "17909252 39 18201722825651197026", "19319366 153 17967806133078158610", "20775530 9 18337378418876609557", "21716022 299 18191322656865837373", "22393880 68 18336254661673521005", "25269216 80 16153707653253241043", "2838139 119 15213019332308842172", "329604 57 18335136475264009519", "354706 132 17749678384971895327", "3737641 26 18341325708459546581", "404807 78 17096662074427748379", "437795 70 18338526334037296723", "439807 62 18334573508457662791", "4435113 14 17987252052956037263", "44880168 125 17418370273253108647", "46194498 28 18272090538925615564", "484989 97 18263091058022699338", "59755656 215 18408039636894018739", "6823239 73 18341321237039460497", "6898599 12 17971754376702647869", "8217 86 18411422803970498237", "86090 222 18335412521533706777" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59455, 10, -2 }, { 172, 10, -1 }, { 387, 10, -2 }, { 181, 10, -2 }, { 1987, 10, -2 }, { 14, 10, -1 }, { 9, 10, -2 }, { -1055, 10, -2 }, { 73, 10, -1 }, { 177, 10, -2 }, { -73, 10, -2 }, { -229, 10, -2 }, { -84, 10, -2 }, { 194, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1253065, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3338, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 25, 11, 74, 56, 105, 89, 91, 50, 63, 26, 38, 64, 69, 80, 45, 8, 28, 79, 85, 22, 52, 99, 90, 102, 10, 98, 101, 71, 67, 13, 49, 87, 93, 54, 53, 55, 15, 86, 23, 51, 35, 36, 44, 43, 42, 88, 29, 33, 70, 2, 57, 14, 47, 95, 77, 40, 58, 94, 3, 31, 41, 97, 59, 32, 7, 61, 66, 100, 84, 39, 83, 76, 19, 60, 62, 108, 4, 37, 104, 24, 103, 9, 106, 96, 48, 27, 78, 18, 46, 73, 17, 30, 12, 81, 82, 65, 21, 1, 34, 6, 107, 72, 68, 16, 20, 75, 92 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.2", "12 0.27", "14 0.3", "15 0.54", "16 0.12", "17 0.09", "18 -0.15", "19 0.1", "2 -0.57", "20 0.3", "21 -0.15", "22 0.54", "23 -0.15", "24 0.09", "25 0.1", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.81", "47 0.37", "48 0.15", "5 -0.73", "51 0.15", "52 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.48", "7 0.27", "8 0.27" } }, { 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 { 86, 10, -1 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "6 16 17 18 19 21 23 rings", "6 24 25 27 28 29 30 rings", "6 4 7 8 9 10 11 rings", "7 1 6 16 19 22 24 25 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 2 } } }