PC-Compounds ::= { { id { id cid 67694411 }, 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 }, element { s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27, 28, 30, 30, 30 }, aid2 { 25, 29, 11, 17, 10, 20, 12, 25, 29, 9, 11, 12, 15, 29, 44, 10, 13, 31, 32, 33, 34, 35, 14, 36, 37, 38, 17, 19, 16, 25, 39, 18, 40, 41, 21, 23, 24, 22, 42, 26, 27, 28, 43, 28, 30, 26, 45, 27, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 15, above 8, top 16, bottom 25, below 39, 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 }, conformers { { x { { -52894, 10, -4 }, { 14708, 10, -4 }, { 32461, 10, -4 }, { 23893, 10, -4 }, { -48098, 10, -4 }, { -39485, 10, -4 }, { 30213, 10, -4 }, { -27446, 10, -4 }, { 42196, 10, -4 }, { 41106, 10, -4 }, { 28475, 10, -4 }, { 22153, 10, -4 }, { 54469, 10, -4 }, { 10494, 10, -4 }, { -28441, 10, -4 }, { -22405, 10, -4 }, { 7268, 10, -4 }, { -7927, 10, -4 }, { 2411, 10, -4 }, { 1916, 10, -3 }, { -4176, 10, -4 }, { -8914, 10, -4 }, { 1716, 10, -4 }, { -4025, 10, -4 }, { -43196, 10, -4 }, { 15259, 10, -4 }, { 9518, 10, -4 }, { -12222, 10, -4 }, { -38824, 10, -4 }, { -17448, 10, -4 }, { 43227, 10, -4 }, { 39392, 10, -4 }, { 50922, 10, -4 }, { 332, 10, -2 }, { 33146, 10, -4 }, { 54824, 10, -4 }, { 63613, 10, -4 }, { 54819, 10, -4 }, { -23482, 10, -4 }, { -23775, 10, -4 }, { -27865, 10, -4 }, { 4825, 10, -4 }, { -6849, 10, -4 }, { -18364, 10, -4 }, { -1206, 10, -4 }, { -1142, 10, -3 }, { 22132, 10, -4 }, { 12502, 10, -4 }, { -2107, 10, -3 }, { -2256, 10, -3 }, { -11428, 10, -4 }, { -24986, 10, -4 } }, y { { 301, 10, -3 }, { -7301, 10, -4 }, { 22216, 10, -4 }, { -13418, 10, -4 }, { 18359, 10, -4 }, { -969, 10, -3 }, { -5461, 10, -4 }, { 263, 10, -3 }, { 1372, 10, -4 }, { 16387, 10, -4 }, { -718, 10, -3 }, { -12516, 10, -4 }, { -4495, 10, -4 }, { -19062, 10, -4 }, { 11077, 10, -4 }, { 24869, 10, -4 }, { -15971, 10, -4 }, { 24174, 10, -4 }, { -27798, 10, -4 }, { 22866, 10, -4 }, { -21373, 10, -4 }, { -33365, 10, -4 }, { 24736, 10, -4 }, { 22957, 10, -4 }, { 12026, 10, -4 }, { 24083, 10, -4 }, { 22303, 10, -4 }, { -3013, 10, -3 }, { -2422, 10, -4 }, { -42884, 10, -4 }, { -249, 10, -4 }, { 19074, 10, -4 }, { 20806, 10, -4 }, { -16588, 10, -4 }, { 1033, 10, -4 }, { -2262, 10, -4 }, { -396, 10, -4 }, { -15381, 10, -4 }, { 5854, 10, -4 }, { 31218, 10, -4 }, { 30021, 10, -4 }, { -30262, 10, -4 }, { -18863, 10, -4 }, { -108, 10, -4 }, { 25766, 10, -4 }, { 22537, 10, -4 }, { 25128, 10, -4 }, { 21345, 10, -4 }, { -34355, 10, -4 }, { -4991, 10, -3 }, { -48856, 10, -4 }, { -37383, 10, -4 } }, z { { -2644, 10, -4 }, { 20052, 10, -4 }, { -9834, 10, -4 }, { -19112, 10, -4 }, { 18102, 10, -4 }, { -213, 10, -2 }, { 1865, 10, -4 }, { -5725, 10, -4 }, { -2717, 10, -4 }, { -149, 10, -4 }, { 16199, 10, -4 }, { -7003, 10, -4 }, { 4138, 10, -4 }, { -699, 10, -4 }, { 5948, 10, -4 }, { 3418, 10, -4 }, { 12526, 10, -4 }, { -76, 10, -4 }, { -8027, 10, -4 }, { -6621, 10, -4 }, { 1839, 10, -3 }, { -2062, 10, -4 }, { 9988, 10, -4 }, { -13412, 10, -4 }, { 8862, 10, -4 }, { 6716, 10, -4 }, { -16685, 10, -4 }, { 11102, 10, -4 }, { -11495, 10, -4 }, { -9743, 10, -4 }, { -13516, 10, -4 }, { 10277, 10, -4 }, { -2331, 10, -4 }, { 19293, 10, -4 }, { 21688, 10, -4 }, { 14851, 10, -4 }, { -297, 10, -4 }, { 2945, 10, -4 }, { 14201, 10, -4 }, { 12274, 10, -4 }, { -461, 10, -3 }, { -18335, 10, -4 }, { 28618, 10, -4 }, { -9346, 10, -4 }, { 20406, 10, -4 }, { -21365, 10, -4 }, { 15012, 10, -4 }, { -27088, 10, -4 }, { 15791, 10, -4 }, { -3075, 10, -4 }, { -16677, 10, -4 }, { -15464, 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 "0408EF4B00000015" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 802277, 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 { 40631, 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 { "104564 63 17904217162807728324", "1100329 8 18336542819502851414", "11513181 2 18200596886731245630", "11578080 2 17773587416469850184", "12156800 1 15108806808558378787", "13122387 1 18336827502957483663", "13140716 1 18263365944334792808", "13583140 156 17095240336861943627", "13642711 20 14635420692955915052", "14117953 113 17904460940639964295", "14178342 30 17834953079728696568", "14787075 74 18343580741993449512", "14840074 17 18259990361796219837", "15297060 5 18131354094195022115", "16067690 210 15697162816501464529", "17492 54 18187082849485477132", "20691752 17 18261960647846256189", "20737093 15 18052502653456150455", "20764821 26 18264502852100604583", "20775438 99 16186876860150750671", "20905425 154 17833835245522138990", "21133410 90 17272865444281749371", "3052486 1 17970898089050913376", "338550 245 18044380663269953591", "445580 8 18340763733236497385", "463206 1 18339359777247508845", "5895379 119 18271801392926622698", "6287921 2 18126852594869747939" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58193, 10, -2 }, { 858, 10, -2 }, { 459, 10, -2 }, { 174, 10, -2 }, { 253, 10, -2 }, { 262, 10, -2 }, { 6, 10, -2 }, { -275, 10, -2 }, { 3, 10, -2 }, { 121, 10, -2 }, { -49, 10, -2 }, { 46, 10, -2 }, { 3, 10, -1 }, { -132, 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 { 1250223, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3232, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 21, 26, 91, 8, 30, 70, 62, 31, 44, 93, 22, 59, 88, 69, 66, 9, 64, 5, 85, 50, 56, 54, 57, 94, 87, 61, 89, 13, 29, 81, 10, 4, 45, 16, 23, 84, 79, 33, 58, 92, 37, 1, 32, 77, 14, 39, 19, 36, 40, 52, 12, 49, 99, 63, 17, 96, 67, 24, 7, 86, 68, 27, 38, 83, 42, 55, 72, 3, 75, 34, 90, 46, 74, 51, 82, 80, 76, 2, 20, 60, 95, 78, 48, 18, 28, 73, 53, 97, 98, 47, 71, 11, 43, 25, 41, 65, 6, 35, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.28", "10 0.28", "11 0.58", "12 0.54", "14 0.09", "15 0.36", "16 0.14", "17 0.08", "18 -0.14", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.65", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.77", "3 -0.36", "30 0.14", "4 -0.57", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.57", "7 -0.66", "8 -0.73", "9 0.3" } }, { 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 { 72, 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 acceptor", "1 8 donor", "5 1 8 15 25 29 rings", "6 14 17 19 21 22 28 rings", "6 18 20 23 24 26 27 rings", "6 2 7 11 12 14 17 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }