PC-Compounds ::= { { id { id cid 17370797 }, 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 }, element { s, s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 14, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 12, 13, 17, 16, 25, 15, 21, 24, 16, 13, 17, 29, 15, 19, 20, 17, 18, 32, 11, 12, 14, 13, 16, 15, 26, 27, 28, 21, 30, 31, 33, 34, 35, 36, 37, 38, 22, 23, 39, 24, 40, 41, 42, 43, 44 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 65, 10, -4 }, { 14232, 10, -4 }, { -24854, 10, -4 }, { -5003, 10, -4 }, { 38347, 10, -4 }, { -42968, 10, -4 }, { -3224, 10, -4 }, { -1453, 10, -3 }, { 19432, 10, -4 }, { -23122, 10, -4 }, { -21219, 10, -4 }, { -12312, 10, -4 }, { -9027, 10, -4 }, { -35322, 10, -4 }, { -10278, 10, -4 }, { -30679, 10, -4 }, { 10235, 10, -4 }, { 33823, 10, -4 }, { -21105, 10, -4 }, { -12704, 10, -4 }, { 40216, 10, -4 }, { 4788, 10, -3 }, { 50916, 10, -4 }, { 44891, 10, -4 }, { -33688, 10, -4 }, { -37954, 10, -4 }, { -34011, 10, -4 }, { -43768, 10, -4 }, { -9761, 10, -4 }, { 35964, 10, -4 }, { 37637, 10, -4 }, { 1579, 10, -3 }, { -30851, 10, -4 }, { -22649, 10, -4 }, { -14922, 10, -4 }, { -6798, 10, -4 }, { -7557, 10, -4 }, { -22531, 10, -4 }, { 5091, 10, -3 }, { 56762, 10, -4 }, { 44338, 10, -4 }, { -40276, 10, -4 }, { -39516, 10, -4 }, { -27616, 10, -4 } }, y { { -4779, 10, -4 }, { 3966, 10, -3 }, { 30228, 10, -4 }, { -32963, 10, -4 }, { -6023, 10, -4 }, { 16323, 10, -4 }, { 21128, 10, -4 }, { -36831, 10, -4 }, { 15959, 10, -4 }, { -6386, 10, -4 }, { 7361, 10, -4 }, { -14102, 10, -4 }, { 9629, 10, -4 }, { -11765, 10, -4 }, { -28493, 10, -4 }, { 17941, 10, -4 }, { 24936, 10, -4 }, { 17807, 10, -4 }, { -32204, 10, -4 }, { -5125, 10, -3 }, { 5545, 10, -4 }, { 3322, 10, -4 }, { -10501, 10, -4 }, { -1574, 10, -3 }, { 41197, 10, -4 }, { -5847, 10, -4 }, { -22104, 10, -4 }, { -11591, 10, -4 }, { 28668, 10, -4 }, { 26566, 10, -4 }, { 1961, 10, -3 }, { 7686, 10, -4 }, { -37119, 10, -4 }, { -21419, 10, -4 }, { -35069, 10, -4 }, { -54682, 10, -4 }, { -54072, 10, -4 }, { -56052, 10, -4 }, { 10721, 10, -4 }, { -15964, 10, -4 }, { -25656, 10, -4 }, { 42841, 10, -4 }, { 39282, 10, -4 }, { 50155, 10, -4 } }, z { { -5936, 10, -4 }, { -16405, 10, -4 }, { 6566, 10, -4 }, { 1308, 10, -3 }, { -4717, 10, -4 }, { 4532, 10, -4 }, { -8844, 10, -4 }, { -7655, 10, -4 }, { -4221, 10, -4 }, { 5009, 10, -4 }, { 1784, 10, -4 }, { 135, 10, -3 }, { -4214, 10, -4 }, { 11542, 10, -4 }, { 2874, 10, -4 }, { 4332, 10, -4 }, { -9218, 10, -4 }, { -3611, 10, -4 }, { -19867, 10, -4 }, { -6601, 10, -4 }, { 216, 10, -3 }, { 13363, 10, -4 }, { 13369, 10, -4 }, { 2169, 10, -4 }, { 9162, 10, -4 }, { 20373, 10, -4 }, { 14892, 10, -4 }, { 4576, 10, -4 }, { -10823, 10, -4 }, { 2601, 10, -4 }, { -13715, 10, -4 }, { 366, 10, -4 }, { -20636, 10, -4 }, { -2011, 10, -3 }, { -28426, 10, -4 }, { -15146, 10, -4 }, { 2614, 10, -4 }, { -678, 10, -3 }, { 20632, 10, -4 }, { 20629, 10, -4 }, { -2079, 10, -4 }, { 586, 10, -4 }, { 18219, 10, -4 }, { 10705, 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 "01090EAD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 64545, 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 { 40634, 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 { "11552529 35 18340760563677545328", "11582403 64 14112236635027358811", "11720765 8 17266345409286046911", "12553582 1 17330287571595622166", "12788726 201 18193850450812491691", "13004483 165 17983285221119532399", "13140716 1 18049450532211911075", "13402501 40 18054516799111248014", "15403338 16 16590824907685044731", "15420108 30 18053654777372562485", "15484559 13 15509643200213423228", "16110190 28 18335698313780769880", "17818456 19 18339367460601032005", "1813 80 16878231879099381172", "19026451 147 17544175534884183098", "19141452 34 18411131433758317944", "20028762 73 18342740702688754607", "21033648 29 18129933486490940832", "21421861 104 17974869559114668770", "23558518 356 18118682360060195930", "23559900 14 17978778344505467536", "23598288 3 17983306107550293829", "23728640 28 18411701001902934235", "238918 7 17906443330172091236", "4017518 198 18128816344360252150", "463206 1 17040913738254749958", "5171179 24 16897926064660961685", "532947 4 17908144274454272463", "5385378 56 17765161570655715041", "58807428 26 18192718838620614944", "7097593 13 18262805201952922220", "79837 15 18340776953140722603", "9981440 41 18268713810205430617" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48377, 10, -2 }, { 85, 10, -1 }, { 631, 10, -2 }, { 139, 10, -2 }, { 1047, 10, -2 }, { 165, 10, -2 }, { 25, 10, -2 }, { 1, 10, -2 }, { -349, 10, -2 }, { -554, 10, -2 }, { 16, 10, -1 }, { 5, 10, -2 }, { 11, 10, -2 }, { -275, 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 { 989411, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2844, 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, 122, 32, 125, 82, 17, 29, 66, 83, 135, 68, 75, 8, 65, 153, 124, 98, 159, 138, 128, 23, 11, 136, 147, 14, 143, 54, 61, 80, 104, 118, 85, 96, 71, 52, 112, 165, 44, 58, 97, 33, 137, 60, 164, 25, 116, 89, 73, 70, 34, 110, 158, 64, 78, 160, 31, 63, 140, 51, 49, 4, 84, 121, 67, 21, 72, 27, 127, 134, 57, 161, 10, 91, 36, 42, 107, 90, 76, 120, 50, 100, 69, 129, 87, 59, 20, 55, 142, 86, 81, 108, 45, 38, 6, 5, 155, 166, 106, 105, 119, 132, 47, 93, 168, 169, 141, 151, 48, 13, 3, 94, 101, 92, 7, 139, 163, 46, 113, 109, 126, 154, 41, 157, 16, 26, 162, 24, 145, 117, 146, 131, 12, 40, 18, 30, 156, 170, 102, 133, 111, 22, 150, 148, 88, 144, 2, 15, 62, 37, 123, 9, 167, 77, 79, 149, 99, 103, 53, 35, 130, 95, 28, 74, 19, 39, 43, 152, 115, 114, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 -0.18", "11 -0.09", "12 -0.05", "13 0.1", "14 0.18", "15 0.71", "16 0.81", "17 0.5", "18 0.48", "19 0.3", "2 -0.38", "20 0.3", "21 -0.04", "22 -0.15", "23 -0.15", "24 -0.01", "25 0.28", "29 0.37", "3 -0.43", "32 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.28", "6 -0.57", "7 -0.49", "8 -0.66", "9 -0.73" } }, { 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 { 9, 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 { "8", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 donor", "5 1 10 11 12 13 rings", "5 5 21 22 23 24 rings" } } }, count { heavy-atom 25, 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 } } }