PC-Compound ::= { id { id cid 16229 }, 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 }, element { o, o, o, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 14, 14, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 15, 18, 20, 54, 9, 11, 12, 10, 16, 17, 13, 18, 21, 12, 13, 15, 18, 23, 10, 29, 30, 31, 32, 13, 15, 14, 19, 33, 34, 20, 35, 36, 22, 37, 38, 24, 25, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 26, 50, 27, 51, 28, 52, 28, 53, 55 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -22939, 10, -4 }, { 12351, 10, -4 }, { -42062, 10, -4 }, { -3017, 10, -4 }, { -35112, 10, -4 }, { 16672, 10, -4 }, { 1826, 10, -3 }, { -5422, 10, -4 }, { -1504, 10, -3 }, { -23227, 10, -4 }, { -1646, 10, -4 }, { 9235, 10, -4 }, { 11458, 10, -4 }, { 11526, 10, -4 }, { -11208, 10, -4 }, { -42741, 10, -4 }, { -43519, 10, -4 }, { 8264, 10, -4 }, { 25807, 10, -4 }, { -34227, 10, -4 }, { 30702, 10, -4 }, { -55951, 10, -4 }, { -14243, 10, -4 }, { 35007, 10, -4 }, { 29108, 10, -4 }, { 4809, 10, -3 }, { 42191, 10, -4 }, { 51682, 10, -4 }, { -20328, 10, -4 }, { -12176, 10, -4 }, { -16578, 10, -4 }, { -25847, 10, -4 }, { 9092, 10, -4 }, { 4747, 10, -4 }, { -51436, 10, -4 }, { -46609, 10, -4 }, { -38361, 10, -4 }, { -4641, 10, -3 }, { -25546, 10, -4 }, { -3083, 10, -3 }, { 32574, 10, -4 }, { 33347, 10, -4 }, { 36924, 10, -4 }, { -53565, 10, -4 }, { -60719, 10, -4 }, { -63464, 10, -4 }, { -24452, 10, -4 }, { -14388, 10, -4 }, { -10126, 10, -4 }, { 32293, 10, -4 }, { 21779, 10, -4 }, { 55481, 10, -4 }, { 44991, 10, -4 }, { -44779, 10, -4 }, { 61871, 10, -4 } }, y { { 24482, 10, -4 }, { 51529, 10, -4 }, { -38165, 10, -4 }, { 2162, 10, -4 }, { -16771, 10, -4 }, { 28989, 10, -4 }, { 4917, 10, -4 }, { 38224, 10, -4 }, { -444, 10, -3 }, { -9983, 10, -4 }, { 15354, 10, -4 }, { -3705, 10, -4 }, { 16769, 10, -4 }, { -18083, 10, -4 }, { 25947, 10, -4 }, { -22641, 10, -4 }, { -751, 10, -3 }, { 40395, 10, -4 }, { -22623, 10, -4 }, { -32604, 10, -4 }, { 29995, 10, -4 }, { -14461, 10, -4 }, { 49846, 10, -4 }, { -22116, 10, -4 }, { -27108, 10, -4 }, { -26277, 10, -4 }, { -3127, 10, -3 }, { -30855, 10, -4 }, { 2945, 10, -4 }, { -1245, 10, -3 }, { -16817, 10, -4 }, { -1939, 10, -4 }, { -20485, 10, -4 }, { -24156, 10, -4 }, { -28267, 10, -4 }, { -14943, 10, -4 }, { -3947, 10, -4 }, { 1259, 10, -4 }, { -28192, 10, -4 }, { -40793, 10, -4 }, { 233, 10, -2 }, { 40188, 10, -4 }, { 2703, 10, -3 }, { -24029, 10, -4 }, { -8153, 10, -4 }, { -16111, 10, -4 }, { 47508, 10, -4 }, { 53856, 10, -4 }, { 57522, 10, -4 }, { -18546, 10, -4 }, { -27441, 10, -4 }, { -25947, 10, -4 }, { -34828, 10, -4 }, { -30878, 10, -4 }, { -34092, 10, -4 } }, z { { 6169, 10, -4 }, { -8804, 10, -4 }, { -25333, 10, -4 }, { 5965, 10, -4 }, { 3885, 10, -4 }, { -4971, 10, -4 }, { -96, 10, -4 }, { -1337, 10, -4 }, { 10497, 10, -4 }, { -1126, 10, -4 }, { 2724, 10, -4 }, { 4108, 10, -4 }, { -949, 10, -4 }, { 6649, 10, -4 }, { 2846, 10, -4 }, { -7148, 10, -4 }, { 11498, 10, -4 }, { -5316, 10, -4 }, { 3958, 10, -4 }, { -14856, 10, -4 }, { -8793, 10, -4 }, { 16784, 10, -4 }, { -1638, 10, -4 }, { 14226, 10, -4 }, { -8665, 10, -4 }, { 11762, 10, -4 }, { -11127, 10, -4 }, { -913, 10, -4 }, { 16548, 10, -4 }, { 17406, 10, -4 }, { -6456, 10, -4 }, { -813, 10, -3 }, { 17081, 10, -4 }, { 523, 10, -4 }, { -3579, 10, -4 }, { -13961, 10, -4 }, { 20453, 10, -4 }, { 5572, 10, -4 }, { -19789, 10, -4 }, { -8432, 10, -4 }, { -17245, 10, -4 }, { -11714, 10, -4 }, { -292, 10, -4 }, { 21558, 10, -4 }, { 24375, 10, -4 }, { 8999, 10, -4 }, { 146, 10, -3 }, { -11824, 10, -4 }, { 4992, 10, -4 }, { 24115, 10, -4 }, { -16671, 10, -4 }, { 19713, 10, -4 }, { -20999, 10, -4 }, { -31173, 10, -4 }, { -2832, 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 "00003F6500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 535788, 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 { 45786, 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 { "10074138 170 17612846237548862762", "10411042 1 18335711498418180971", "10622 236 17843667001880248799", "10906281 52 16819699127864857672", "1100329 8 18118129073868203913", "11014199 57 18410012100355285050", "11069576 57 17697576038268622543", "11265709 11 18336831900661370058", "11488393 25 18117822511749542790", "12173636 292 17038380991781774100", "12553582 1 18336825303803165155", "12788726 201 18117008684425514146", "13140716 1 18264211305388817784", "13540713 5 17986115326175515067", "13690498 29 18196103149002992022", "13757389 114 17761507889258019060", "138480 1 18336552706348898425", "14674994 50 17986376816457679973", "14790565 3 16968019940049416184", "14844126 61 18120646929493931450", "15042514 8 18048042865328311841", "15420108 30 17839782246087561961", "15775530 1 18054757669097299376", "15842332 3 17914622889603796587", "16087824 20 17903079933215755873", "17539 30 18194953050558897687", "1813 80 18340774758054283586", "19319366 153 16975878707793022255", "20028762 73 17910672399726781580", "20101258 96 18191321389538046498", "24771293 8 18270954774075045298", "513202 73 17979930314622158707", "6700243 42 17769968713091576262", "7471813 234 18335700529483195806" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53371, 10, -2 }, { 955, 10, -2 }, { 757, 10, -2 }, { 141, 10, -2 }, { 287, 10, -2 }, { 923, 10, -2 }, { -34, 10, -2 }, { -1472, 10, -2 }, { 126, 10, -2 }, { -298, 10, -2 }, { -358, 10, -2 }, { -9, 10, -1 }, { -167, 10, -2 }, { -173, 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 { 1128071, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3004, 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 { 1, 46, 24, 5, 47, 6, 14, 2, 43, 41, 38, 37, 44, 40, 17, 28, 25, 45, 42, 11, 8, 23, 27, 26, 22, 39, 19, 10, 30, 13, 33, 16, 32, 21, 31, 12, 35, 36, 15, 9, 29, 20, 3, 34, 7, 18, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.57", "10 0.27", "11 -0.24", "12 0.01", "13 0.29", "14 0.32", "15 0.71", "16 0.27", "17 0.27", "18 0.69", "19 -0.14", "2 -0.57", "20 0.28", "21 0.3", "23 0.3", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.68", "4 0.05", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.15", "6 -0.42", "7 -0.57", "8 -0.42", "9 0.26" } }, { 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 { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 cation", "3 4 7 12 cation", "5 4 7 11 12 13 rings", "6 19 24 25 26 27 28 rings", "6 6 8 11 13 15 18 rings" } } }, count { heavy-atom 28, 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 } }