PC-Compound ::= { id { id cid 56959 }, 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, 62, 63, 64 }, element { o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 14, 47, 15, 18, 16, 23, 31, 8, 9, 12, 10, 11, 13, 16, 17, 48, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 14, 40, 41, 16, 42, 43, 15, 44, 45, 46, 19, 20, 23, 26, 21, 24, 22, 25, 27, 49, 27, 50, 28, 51, 52, 53, 54, 55, 56, 29, 57, 58, 30, 59, 30, 60, 61, 62, 63, 64 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 12, bottom 15, below 44, parity any, type tetrahedral } }, 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, 62, 63, 64 }, conformers { { x { { -54972, 10, -4 }, { -48161, 10, -4 }, { 36118, 10, -4 }, { -28289, 10, -4 }, { -19315, 10, -4 }, { 8472, 10, -4 }, { 35354, 10, -4 }, { -8541, 10, -4 }, { -14728, 10, -4 }, { 3887, 10, -4 }, { -2306, 10, -4 }, { -31154, 10, -4 }, { 20301, 10, -4 }, { -43914, 10, -4 }, { -46542, 10, -4 }, { 31479, 10, -4 }, { 45402, 10, -4 }, { -44223, 10, -4 }, { 58614, 10, -4 }, { 42093, 10, -4 }, { 68517, 10, -4 }, { 51997, 10, -4 }, { -34266, 10, -4 }, { 62472, 10, -4 }, { 28031, 10, -4 }, { -50261, 10, -4 }, { 65208, 10, -4 }, { -30347, 10, -4 }, { -4634, 10, -3 }, { -36385, 10, -4 }, { -18204, 10, -4 }, { -5919, 10, -4 }, { -11763, 10, -4 }, { -22507, 10, -4 }, { -12444, 10, -4 }, { 11536, 10, -4 }, { 1657, 10, -4 }, { -4953, 10, -4 }, { 103, 10, -3 }, { -30067, 10, -4 }, { -32516, 10, -4 }, { 24003, 10, -4 }, { 18064, 10, -4 }, { -43538, 10, -4 }, { -38422, 10, -4 }, { -55901, 10, -4 }, { -62982, 10, -4 }, { 28247, 10, -4 }, { 78852, 10, -4 }, { 496, 10, -2 }, { 61068, 10, -4 }, { 7305, 10, -3 }, { 56903, 10, -4 }, { 24708, 10, -4 }, { 21291, 10, -4 }, { 27056, 10, -4 }, { -58087, 10, -4 }, { 72919, 10, -4 }, { -22685, 10, -4 }, { -51053, 10, -4 }, { -33342, 10, -4 }, { -1457, 10, -3 }, { -22263, 10, -4 }, { -9614, 10, -4 } }, y { { 25115, 10, -4 }, { -367, 10, -4 }, { 22189, 10, -4 }, { -15111, 10, -4 }, { 19966, 10, -4 }, { 24012, 10, -4 }, { 3562, 10, -4 }, { 13891, 10, -4 }, { 32489, 10, -4 }, { 11496, 10, -4 }, { 30091, 10, -4 }, { 22261, 10, -4 }, { 21703, 10, -4 }, { 23266, 10, -4 }, { 10866, 10, -4 }, { 161, 10, -2 }, { -4896, 10, -4 }, { -12516, 10, -4 }, { -472, 10, -4 }, { -17665, 10, -4 }, { -8814, 10, -4 }, { -26006, 10, -4 }, { -19887, 10, -4 }, { 13151, 10, -4 }, { -22694, 10, -4 }, { -17512, 10, -4 }, { -21581, 10, -4 }, { -32253, 10, -4 }, { -29877, 10, -4 }, { -37247, 10, -4 }, { -23261, 10, -4 }, { 20286, 10, -4 }, { 4271, 10, -4 }, { 36688, 10, -4 }, { 4002, 10, -3 }, { 7302, 10, -4 }, { 3934, 10, -4 }, { 23741, 10, -4 }, { 39744, 10, -4 }, { 31175, 10, -4 }, { 14002, 10, -4 }, { 3119, 10, -3 }, { 15185, 10, -4 }, { 32101, 10, -4 }, { 9318, 10, -4 }, { 12155, 10, -4 }, { 26027, 10, -4 }, { -1365, 10, -4 }, { -5501, 10, -4 }, { -35984, 10, -4 }, { 20569, 10, -4 }, { 13382, 10, -4 }, { 16134, 10, -4 }, { -23645, 10, -4 }, { -15952, 10, -4 }, { -32565, 10, -4 }, { -11921, 10, -4 }, { -28074, 10, -4 }, { -38516, 10, -4 }, { -33775, 10, -4 }, { -46876, 10, -4 }, { -17946, 10, -4 }, { -32821, 10, -4 }, { -24549, 10, -4 } }, z { { -11596, 10, -4 }, { -2796, 10, -4 }, { -5905, 10, -4 }, { -15539, 10, -4 }, { -2847, 10, -4 }, { 404, 10, -3 }, { 8366, 10, -4 }, { -10756, 10, -4 }, { 3288, 10, -4 }, { -2115, 10, -4 }, { 1194, 10, -3 }, { -11102, 10, -4 }, { 12308, 10, -4 }, { -271, 10, -3 }, { 5808, 10, -4 }, { 3683, 10, -4 }, { 3094, 10, -4 }, { 2141, 10, -4 }, { 2448, 10, -4 }, { -1449, 10, -4 }, { -2739, 10, -4 }, { -6635, 10, -4 }, { -427, 10, -3 }, { 7234, 10, -4 }, { -883, 10, -4 }, { 13681, 10, -4 }, { -7281, 10, -4 }, { 861, 10, -4 }, { 18811, 10, -4 }, { 12401, 10, -4 }, { -2148, 10, -3 }, { -19296, 10, -4 }, { -14812, 10, -4 }, { 9758, 10, -4 }, { -4377, 10, -4 }, { -8742, 10, -4 }, { 5537, 10, -4 }, { 20504, 10, -4 }, { 15939, 10, -4 }, { -17432, 10, -4 }, { -18221, 10, -4 }, { 1639, 10, -3 }, { 20841, 10, -4 }, { 3749, 10, -4 }, { 13021, 10, -4 }, { 1137, 10, -3 }, { -6157, 10, -4 }, { 13733, 10, -4 }, { -3331, 10, -4 }, { -10213, 10, -4 }, { -677, 10, -4 }, { 10111, 10, -4 }, { 16172, 10, -4 }, { 9506, 10, -4 }, { -6263, 10, -4 }, { -5536, 10, -4 }, { 18737, 10, -4 }, { -11324, 10, -4 }, { -3577, 10, -4 }, { 27786, 10, -4 }, { 16404, 10, -4 }, { -30338, 10, -4 }, { -24956, 10, -4 }, { -14804, 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 "0000DE7F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 109992, 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 { 55832, 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 { "10010297 198 17978514470247084493", "10391435 84 18411410709928311176", "10462674 125 14972594871461331310", "10462674 296 17696460059725644790", "10864689 126 18120092775975968438", "10928967 22 17984989455420074085", "11135609 12 18261679267596345713", "11135609 99 18269271271729035726", "11524674 6 17917704674408686605", "117089 54 18191316068148173171", "11756154 5 18340763754737740392", "12422481 6 17918278666559664206", "12643181 29 18336260146277848568", "13402501 40 18342737377629810166", "14251751 18 18407764729027519364", "14251757 5 18336264548645928171", "14279260 333 18262232219404661098", "14461889 52 18342725331269860376", "14950920 106 16988003932923489147", "15064986 96 17845674619865090631", "15230672 131 18044087952057786834", "15274700 232 17192082860892099854", "15351339 4 18114734945650012099", "15361156 5 18342172258892004140", "15721738 202 17896048792267164790", "15799311 1 18336564766844087668", "16110190 28 18341902913029361979", "16112460 7 17983586208485570849", "17627616 140 17972594386232033619", "18608769 82 18411981382480434416", "20721686 56 18411417353889471607", "21196832 93 18409177614839416478", "23559900 14 18411129234340190192", "3383291 50 18340758296267395215", "338550 245 18408886252536676532", "354706 132 17604156930578518814", "3737641 26 18267024036494505304", "373842 8 17909545065391370718", "4058900 60 17617091413442766301", "4073 2 18410289207957216008", "437795 96 18342462516971956919", "4435113 14 18341062856160636902", "469060 322 16732704921892653518", "484989 97 18340776971033007682", "4874694 18 18339062848820445456", "508706 21 18335411374877918067", "513202 73 18260838145912698571", "54583773 228 18335711551471395566", "56633871 153 18122071068552777563", "6009941 240 18261108547951899959", "6431902 208 18338232768864479458", "6437827 68 18411699859341400108" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59955, 10, -2 }, { 1685, 10, -2 }, { 5, 10, 0 }, { 139, 10, -2 }, { 1729, 10, -2 }, { 64, 10, -2 }, { 12, 10, -2 }, { 779, 10, -2 }, { -86, 10, -2 }, { -447, 10, -2 }, { -59, 10, -2 }, { -147, 10, -2 }, { 55, 10, -2 }, { 309, 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 { 1251796, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3408, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 45, 30, 48, 17, 6, 33, 21, 51, 24, 27, 40, 38, 23, 43, 25, 29, 16, 37, 9, 18, 46, 12, 19, 50, 28, 15, 47, 35, 42, 7, 32, 49, 4, 20, 31, 11, 3, 10, 34, 8, 26, 39, 14, 22, 36, 52, 5, 13, 44, 1, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "40", "1 -0.68", "10 0.27", "11 0.27", "12 0.27", "13 0.33", "14 0.28", "15 0.28", "16 0.57", "17 0.12", "18 0.08", "19 -0.14", "2 -0.36", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.08", "24 0.14", "25 0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.28", "4 -0.36", "47 0.4", "48 0.37", "49 0.15", "5 -0.81", "50 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "7 -0.55", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 112, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 7 donor", "6 17 19 20 21 22 27 rings", "6 18 23 26 28 29 30 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }