PC-Compounds ::= { { id { id cid 24877546 }, 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 }, element { s, n, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 28, 29, 9, 10, 13, 11, 12, 38, 13, 14, 13, 15, 14, 16, 39, 14, 15, 15, 18, 40, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 17, 19, 20, 21, 22, 23, 24, 41, 25, 42, 43, 44, 45, 26, 46, 27, 47, 25, 48, 49, 28, 50, 28, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, 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 }, conformers { { x { { 6133, 10, -3 }, { -41832, 10, -4 }, { -70033, 10, -4 }, { -23829, 10, -4 }, { -20245, 10, -4 }, { -5316, 10, -4 }, { -1496, 10, -4 }, { 1694, 10, -4 }, { -47137, 10, -4 }, { -50922, 10, -4 }, { -60994, 10, -4 }, { -64652, 10, -4 }, { -27998, 10, -4 }, { -10462, 10, -4 }, { -711, 10, -3 }, { 7804, 10, -4 }, { 10555, 10, -4 }, { 15731, 10, -4 }, { 18116, 10, -4 }, { 23617, 10, -4 }, { -298, 10, -4 }, { 22104, 10, -4 }, { 2327, 10, -3 }, { 31177, 10, -4 }, { 33928, 10, -4 }, { 36015, 10, -4 }, { 37182, 10, -4 }, { 43555, 10, -4 }, { 66247, 10, -4 }, { -47629, 10, -4 }, { -40744, 10, -4 }, { -47112, 10, -4 }, { -51831, 10, -4 }, { -652, 10, -2 }, { -60229, 10, -4 }, { -64004, 10, -4 }, { -71558, 10, -4 }, { -79132, 10, -4 }, { -12662, 10, -4 }, { -3106, 10, -4 }, { 16388, 10, -4 }, { 25937, 10, -4 }, { -733, 10, -3 }, { -569, 10, -3 }, { 3688, 10, -4 }, { 16342, 10, -4 }, { 18716, 10, -4 }, { 39191, 10, -4 }, { 44095, 10, -4 }, { 40805, 10, -4 }, { 42845, 10, -4 }, { 77105, 10, -4 }, { 63404, 10, -4 }, { 6157, 10, -3 } }, y { { 2705, 10, -3 }, { 5988, 10, -4 }, { 9871, 10, -4 }, { -8867, 10, -4 }, { 14809, 10, -4 }, { -23247, 10, -4 }, { -159, 10, -4 }, { 23022, 10, -4 }, { 17708, 10, -4 }, { -548, 10, -3 }, { 21359, 10, -4 }, { -1003, 10, -4 }, { 3878, 10, -4 }, { -1012, 10, -3 }, { 12024, 10, -4 }, { -28347, 10, -4 }, { -4095, 10, -3 }, { 23979, 10, -4 }, { -20643, 10, -4 }, { -45843, 10, -4 }, { -49413, 10, -4 }, { 35252, 10, -4 }, { 13644, 10, -4 }, { -25537, 10, -4 }, { -38137, 10, -4 }, { 3619, 10, -3 }, { 14582, 10, -4 }, { 25857, 10, -4 }, { 12532, 10, -4 }, { 15524, 10, -4 }, { 26522, 10, -4 }, { -12932, 10, -4 }, { -1033, 10, -3 }, { 29398, 10, -4 }, { 25207, 10, -4 }, { 2171, 10, -4 }, { -9499, 10, -4 }, { 12643, 10, -4 }, { -30231, 10, -4 }, { 31925, 10, -4 }, { -11029, 10, -4 }, { -55645, 10, -4 }, { -52508, 10, -4 }, { -43968, 10, -4 }, { -58515, 10, -4 }, { 43366, 10, -4 }, { 4938, 10, -4 }, { -19584, 10, -4 }, { -41957, 10, -4 }, { 45048, 10, -4 }, { 6482, 10, -4 }, { 12587, 10, -4 }, { 3298, 10, -4 }, { 1281, 10, -3 } }, z { { -2792, 10, -4 }, { 925, 10, -4 }, { -1195, 10, -4 }, { 1412, 10, -4 }, { -13, 10, -3 }, { 1838, 10, -4 }, { 34, 10, -3 }, { -1177, 10, -4 }, { -6169, 10, -4 }, { 1952, 10, -4 }, { -857, 10, -4 }, { 6961, 10, -4 }, { 729, 10, -4 }, { 1166, 10, -4 }, { -276, 10, -4 }, { 1831, 10, -4 }, { -3481, 10, -4 }, { -1579, 10, -4 }, { 7207, 10, -4 }, { -3418, 10, -4 }, { -9295, 10, -4 }, { 3607, 10, -4 }, { -714, 10, -3 }, { 7267, 10, -4 }, { 1955, 10, -4 }, { 3232, 10, -4 }, { -7514, 10, -4 }, { -233, 10, -3 }, { 6932, 10, -4 }, { -16913, 10, -4 }, { -4893, 10, -4 }, { 9041, 10, -4 }, { -785, 10, -3 }, { -6995, 10, -4 }, { 9391, 10, -4 }, { 17445, 10, -4 }, { 6608, 10, -4 }, { 2476, 10, -4 }, { 1396, 10, -4 }, { -254, 10, -4 }, { 11922, 10, -4 }, { -7501, 10, -4 }, { -1494, 10, -4 }, { -17119, 10, -4 }, { -13911, 10, -4 }, { 798, 10, -3 }, { -11737, 10, -4 }, { 11548, 10, -4 }, { 2028, 10, -4 }, { 7331, 10, -4 }, { -12045, 10, -4 }, { 8202, 10, -4 }, { 1821, 10, -4 }, { 16811, 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 "017B99EA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1024799, 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 { 61029, 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 { "10050765 1 18337673015411244217", "10190206 1 18053373594353525439", "10411042 1 17905890271101617059", "1100329 8 18410853296335478902", "11014199 57 17547014027114060918", "11135926 11 18410568509875511069", "11297010 23 18339066117522784277", "11719270 70 18410007745744094440", "11763715 3 17402638254413397935", "12107183 9 18263634212973150056", "13540713 4 18041563534618829917", "1361 2 18411135810119333970", "13692114 37 18195797685926863122", "13785724 45 17838626552350626511", "138480 1 18194402182659625382", "14028597 1 17846235353330194161", "140371 6 18052822438596420147", "14117953 113 18411697657046459590", "14790565 3 18194403522546886505", "14866123 147 17979638158340812106", "15400415 2 18266459995594108316", "15420108 30 18338221787023513250", "15664445 248 18056210067791226630", "15927050 60 18340768268453573566", "16728300 4 17606652788067142768", "167882 2 18408886209043567211", "17913733 40 18267321965897148563", "19611394 137 18188226298677223634", "1979834 28 18269822147653630114", "20554085 129 18201990067196077144", "21033648 29 18197492046299317840", "22440779 20 15819105090168857059", "23559900 14 18193550078802644131", "249999 5 18410011013823446339", "3298306 158 18410018770555540436", "3411729 13 18259984868342695928", "38695281 34 18411136978181275954", "4017518 198 18341339989484074542", "4144715 1 18189064105921919385", "5104073 3 18262248729537982785", "5265222 85 18046921647432538580", "5309563 4 17978791212143499710", "532947 4 18411706478239437598", "5385378 56 18410865347723619945", "59755656 215 18408608067062374421", "59755656 520 18267017439240428149", "6371380 46 18270398433839759856", "653340 110 17620184773542857440", "6669772 16 18342182184550797790", "6679774 75 18189035625693191138", "9981440 41 18336832016994317163" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56579, 10, -2 }, { 1416, 10, -2 }, { 677, 10, -2 }, { 79, 10, -2 }, { 1448, 10, -2 }, { 856, 10, -2 }, { -2, 10, -2 }, { -1397, 10, -2 }, { 111, 10, -2 }, { -82, 10, -1 }, { -82, 10, -2 }, { -24, 10, -2 }, { 15, 10, -2 }, { -6, 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 { 1196927, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3168, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 60, 24, 25, 63, 81, 40, 83, 47, 84, 44, 66, 28, 70, 21, 18, 68, 61, 74, 11, 56, 64, 17, 29, 49, 30, 78, 77, 69, 39, 85, 52, 38, 58, 32, 57, 14, 82, 27, 53, 8, 79, 13, 22, 35, 2, 71, 80, 62, 41, 76, 67, 43, 10, 34, 31, 65, 55, 5, 37, 73, 48, 19, 20, 42, 7, 26, 6, 51, 59, 50, 54, 12, 23, 75, 16, 45, 72, 46, 15, 9, 33, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.33", "10 0.37", "11 0.27", "12 0.27", "13 0.72", "14 0.72", "15 0.72", "16 0.1", "17 -0.14", "18 0.1", "19 -0.15", "2 -0.84", "20 -0.15", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.1", "29 0.23", "3 -0.9", "38 0.36", "39 0.4", "4 -0.62", "40 0.4", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "6 -0.6", "7 -0.62", "8 -0.6", "9 0.37" } }, { 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 { "12", "1 29 hydrophobe", "1 3 cation", "1 3 donor", "1 6 donor", "1 8 donor", "4 2 4 5 13 cation", "4 4 6 7 14 cation", "4 5 7 8 15 cation", "6 16 17 19 20 24 25 rings", "6 18 22 23 26 27 28 rings", "6 2 3 9 10 11 12 rings", "6 4 5 7 13 14 15 rings" } } }, count { heavy-atom 29, 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 9 } } }