PC-Compounds ::= { { id { id cid 53299521 }, 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 }, element { cl, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 22, 14, 25, 5, 6, 11, 6, 8, 7, 8, 9, 12, 27, 28, 14, 10, 15, 13, 16, 13, 29, 17, 18, 30, 21, 19, 31, 20, 32, 22, 33, 23, 34, 20, 35, 36, 24, 37, 26, 26, 38, 25, 39, 40, 41 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 617, 10, -2 }, { 24348, 10, -4 }, { -11286, 10, -4 }, { -12069, 10, -4 }, { 1328, 10, -4 }, { -19066, 10, -4 }, { 12584, 10, -4 }, { 581, 10, -4 }, { -33175, 10, -4 }, { -38171, 10, -4 }, { -16263, 10, -4 }, { 22401, 10, -4 }, { -2914, 10, -3 }, { 11762, 10, -4 }, { -41624, 10, -4 }, { -51593, 10, -4 }, { 35965, 10, -4 }, { 17834, 10, -4 }, { -55, 10, -1 }, { -59958, 10, -4 }, { 11, 10, -1 }, { 44963, 10, -4 }, { 26832, 10, -4 }, { 2395, 10, -3 }, { 31702, 10, -4 }, { 40396, 10, -4 }, { 17914, 10, -4 }, { 9217, 10, -4 }, { -9537, 10, -4 }, { -33084, 10, -4 }, { -37957, 10, -4 }, { -55661, 10, -4 }, { 39552, 10, -4 }, { 7341, 10, -4 }, { -61592, 10, -4 }, { -70387, 10, -4 }, { 2274, 10, -4 }, { 2328, 10, -3 }, { 27226, 10, -4 }, { 42071, 10, -4 }, { 47292, 10, -4 } }, y { { 11581, 10, -4 }, { -19988, 10, -4 }, { 4771, 10, -4 }, { -15465, 10, -4 }, { -47, 10, -3 }, { -4714, 10, -4 }, { 6674, 10, -4 }, { -12887, 10, -4 }, { -1739, 10, -4 }, { 10798, 10, -4 }, { 17051, 10, -4 }, { 12928, 10, -4 }, { 20332, 10, -4 }, { -22354, 10, -4 }, { -10796, 10, -4 }, { 14007, 10, -4 }, { 9756, 10, -4 }, { 21828, 10, -4 }, { -7448, 10, -4 }, { 4886, 10, -4 }, { -34769, 10, -4 }, { 15483, 10, -4 }, { 27557, 10, -4 }, { -40392, 10, -4 }, { -31012, 10, -4 }, { 24382, 10, -4 }, { -327, 10, -4 }, { 1458, 10, -3 }, { 23947, 10, -4 }, { 29891, 10, -4 }, { -20446, 10, -4 }, { 23553, 10, -4 }, { 2864, 10, -4 }, { 24517, 10, -4 }, { -14476, 10, -4 }, { 74, 10, -2 }, { -39317, 10, -4 }, { 34503, 10, -4 }, { -50068, 10, -4 }, { -30668, 10, -4 }, { 28926, 10, -4 } }, z { { -2586, 10, -4 }, { 564, 10, -3 }, { 7129, 10, -4 }, { -2318, 10, -4 }, { 8205, 10, -4 }, { 663, 10, -4 }, { 14556, 10, -4 }, { 2332, 10, -4 }, { -1858, 10, -4 }, { 2488, 10, -4 }, { 11364, 10, -4 }, { 4757, 10, -4 }, { 9321, 10, -4 }, { 1093, 10, -4 }, { -8313, 10, -4 }, { 266, 10, -4 }, { 5488, 10, -4 }, { -4966, 10, -4 }, { -10461, 10, -4 }, { -6196, 10, -4 }, { -4783, 10, -4 }, { -3502, 10, -4 }, { -13954, 10, -4 }, { -378, 10, -3 }, { 2636, 10, -4 }, { -13224, 10, -4 }, { 21125, 10, -4 }, { 21354, 10, -4 }, { 16306, 10, -4 }, { 12575, 10, -4 }, { -11709, 10, -4 }, { 3505, 10, -4 }, { 13097, 10, -4 }, { -5677, 10, -4 }, { -1548, 10, -3 }, { -7915, 10, -4 }, { -9264, 10, -4 }, { -21511, 10, -4 }, { -7294, 10, -4 }, { 5643, 10, -4 }, { -20292, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D494100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 517968, 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 { 35656, 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 { "10190108 129 17979922932527977063", "10693767 8 18131073680539736806", "11045515 52 17760091709559704806", "11135609 187 18410009970526734088", "11582403 64 15909910809015737570", "11963148 33 18194108841185271955", "12422481 6 18047165503101160824", "12788726 201 17417536817917168769", "13009979 54 17771910428491534467", "133893 2 18194704599680457464", "13540713 5 18058735672333982025", "15183329 4 18335707156839247252", "15475509 35 12391229470002376413", "15961568 22 17748821917280851053", "16752209 62 18051971725655000674", "167882 2 18408610236463522034", "17492 89 18341609262242977303", "17818456 19 17556301661741907649", "1813 80 18047466725673269050", "18681886 176 18265607861408267752", "19591789 44 17691689304452616995", "20554085 129 18058996389902641016", "20612939 158 18338795616054988875", "20775438 99 17109835026781608340", "21033648 144 17678448877851002069", "21344244 246 18412548691525637134", "22149856 69 18343027701410165683", "22393880 68 17917421094676317863", "23366157 5 18262237707544222227", "23522609 53 17988098725098492225", "23559900 14 18199172998225719083", "23569917 315 18411422838932460882", "25147074 1 18059300847048807673", "266924 1 18130232558011764881", "312423 11 18201444619392323787", "350125 39 18198339564063981105", "38695281 34 18410857693917734046", "397830 11 17968396576356301873", "4017518 198 18201448000228418838", "4280585 95 17905040357540787186", "46194498 28 18189046517576713559", "474 4 18260547835481248081", "59755656 215 18411700984833821764", "67856867 119 18340761550981855939", "9981440 41 18264772232291096218" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52111, 10, -2 }, { 1179, 10, -2 }, { 405, 10, -2 }, { 112, 10, -2 }, { 692, 10, -2 }, { 4, 10, 0 }, { -2, 10, -2 }, { -536, 10, -2 }, { -352, 10, -2 }, { -505, 10, -2 }, { -76, 10, -2 }, { -11, 10, -2 }, { -51, 10, -2 }, { -161, 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 { 1168481, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2766, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 44, 63, 21, 41, 61, 68, 35, 43, 59, 45, 38, 36, 60, 9, 6, 29, 62, 37, 70, 4, 8, 16, 19, 40, 52, 50, 32, 28, 33, 55, 17, 5, 56, 25, 26, 7, 27, 67, 53, 42, 23, 34, 57, 30, 69, 65, 31, 24, 11, 18, 58, 51, 66, 54, 10, 13, 39, 20, 14, 22, 15, 3, 12, 47, 64, 46, 2, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "10 0.03", "11 -0.18", "12 -0.14", "13 -0.18", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.01", "26 -0.15", "29 0.15", "3 0.33", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.33", "6 0.13", "7 0.32", "8 0.23", "9 0.05" } }, { 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 { 3, 10, 0 } }, { 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 { "7", "1 2 acceptor", "3 3 4 6 cation", "5 2 14 21 24 25 rings", "5 3 4 5 6 8 rings", "6 12 17 18 22 23 26 rings", "6 3 6 9 10 11 13 rings", "6 9 10 15 16 19 20 rings" } } }, count { heavy-atom 26, 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 } } }