PC-Compounds ::= { { id { id cid 68863329 }, 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, 56, 57, 58, 59, 60, 61, 62, 63 }, element { br, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 30, 23, 31, 24, 32, 8, 10, 13, 16, 17, 51, 17, 21, 19, 21, 9, 14, 33, 11, 34, 35, 12, 36, 37, 12, 38, 39, 40, 41, 15, 42, 43, 44, 45, 46, 16, 47, 48, 49, 50, 18, 19, 20, 22, 23, 52, 25, 24, 53, 24, 26, 27, 28, 54, 29, 55, 30, 56, 30, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 14, below 33, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -7523, 10, -3 }, { 28008, 10, -4 }, { 7693, 10, -4 }, { 3032, 10, -3 }, { 8943, 10, -4 }, { -1245, 10, -3 }, { -20248, 10, -4 }, { 36712, 10, -4 }, { 3282, 10, -3 }, { 34089, 10, -4 }, { 36222, 10, -4 }, { 30115, 10, -4 }, { 33618, 10, -4 }, { 32747, 10, -4 }, { 23031, 10, -4 }, { 9108, 10, -4 }, { -8, 10, -2 }, { 1856, 10, -4 }, { -8491, 10, -4 }, { 14108, 10, -4 }, { -21589, 10, -4 }, { -6204, 10, -4 }, { 16121, 10, -4 }, { 5952, 10, -4 }, { -34209, 10, -4 }, { -45862, 10, -4 }, { -34786, 10, -4 }, { -58089, 10, -4 }, { -47013, 10, -4 }, { -58664, 10, -4 }, { 38206, 10, -4 }, { 397, 10, -3 }, { 47639, 10, -4 }, { 22059, 10, -4 }, { 38019, 10, -4 }, { 44901, 10, -4 }, { 29093, 10, -4 }, { 32533, 10, -4 }, { 47114, 10, -4 }, { 19182, 10, -4 }, { 33396, 10, -4 }, { 34048, 10, -4 }, { 43543, 10, -4 }, { 36047, 10, -4 }, { 37395, 10, -4 }, { 21882, 10, -4 }, { 25949, 10, -4 }, { 22683, 10, -4 }, { 5854, 10, -4 }, { 199, 10, -3 }, { 14443, 10, -4 }, { 22257, 10, -4 }, { -14054, 10, -4 }, { -45763, 10, -4 }, { -25871, 10, -4 }, { -6708, 10, -3 }, { -47289, 10, -4 }, { 47006, 10, -4 }, { 40957, 10, -4 }, { 3489, 10, -3 }, { 6009, 10, -4 }, { -6717, 10, -4 }, { 9839, 10, -4 } }, y { { -25891, 10, -4 }, { 40445, 10, -4 }, { 5231, 10, -3 }, { -27167, 10, -4 }, { -4147, 10, -4 }, { -4282, 10, -4 }, { 14466, 10, -4 }, { -20997, 10, -4 }, { -28685, 10, -4 }, { -41355, 10, -4 }, { -43498, 10, -4 }, { -49432, 10, -4 }, { -20161, 10, -4 }, { -6283, 10, -4 }, { -2305, 10, -3 }, { -18375, 10, -4 }, { 2264, 10, -4 }, { 14851, 10, -4 }, { 20727, 10, -4 }, { 21489, 10, -4 }, { 2305, 10, -4 }, { 33322, 10, -4 }, { 34068, 10, -4 }, { 39988, 10, -4 }, { -4329, 10, -4 }, { 3176, 10, -4 }, { -18262, 10, -4 }, { -325, 10, -3 }, { -24689, 10, -4 }, { -17183, 10, -4 }, { 3806, 10, -3 }, { 63566, 10, -4 }, { -21429, 10, -4 }, { -27572, 10, -4 }, { -24431, 10, -4 }, { -42361, 10, -4 }, { -46009, 10, -4 }, { -48816, 10, -4 }, { -44765, 10, -4 }, { -49608, 10, -4 }, { -59824, 10, -4 }, { -9314, 10, -4 }, { -23063, 10, -4 }, { -263, 10, -3 }, { 292, 10, -4 }, { -5, 10, -1 }, { -1779, 10, -3 }, { -33667, 10, -4 }, { -239, 10, -2 }, { -20727, 10, -4 }, { 1609, 10, -4 }, { 17064, 10, -4 }, { 3811, 10, -3 }, { 14044, 10, -4 }, { -24392, 10, -4 }, { 2741, 10, -4 }, { -35552, 10, -4 }, { 43925, 10, -4 }, { 27466, 10, -4 }, { 41212, 10, -4 }, { 72635, 10, -4 }, { 63238, 10, -4 }, { 63891, 10, -4 } }, z { { 6268, 10, -4 }, { -3925, 10, -4 }, { 10859, 10, -4 }, { -2161, 10, -4 }, { -18647, 10, -4 }, { -9521, 10, -4 }, { 3455, 10, -4 }, { 9691, 10, -4 }, { 22481, 10, -4 }, { -346, 10, -3 }, { 21472, 10, -4 }, { 8874, 10, -4 }, { -14607, 10, -4 }, { 11569, 10, -4 }, { -25267, 10, -4 }, { -21083, 10, -4 }, { -11163, 10, -4 }, { -5841, 10, -4 }, { 162, 10, -3 }, { -7694, 10, -4 }, { -2214, 10, -4 }, { 7106, 10, -4 }, { -2099, 10, -4 }, { 5308, 10, -4 }, { -22, 10, -3 }, { 1355, 10, -4 }, { 138, 10, -4 }, { 3289, 10, -4 }, { 2073, 10, -4 }, { 3648, 10, -4 }, { 5764, 10, -4 }, { 2932, 10, -4 }, { 8601, 10, -4 }, { 24377, 10, -4 }, { 31152, 10, -4 }, { -511, 10, -3 }, { -12015, 10, -4 }, { 30311, 10, -4 }, { 21251, 10, -4 }, { 9804, 10, -4 }, { 772, 10, -3 }, { -13415, 10, -4 }, { -18298, 10, -4 }, { 21364, 10, -4 }, { 4174, 10, -4 }, { 11097, 10, -4 }, { -34454, 10, -4 }, { -2791, 10, -3 }, { -12186, 10, -4 }, { -29082, 10, -4 }, { -24932, 10, -4 }, { -13361, 10, -4 }, { 12941, 10, -4 }, { 1024, 10, -4 }, { -959, 10, -4 }, { 4478, 10, -4 }, { 2349, 10, -4 }, { 2988, 10, -4 }, { 59, 10, -2 }, { 15708, 10, -4 }, { 869, 10, -3 }, { 585, 10, -4 }, { -6301, 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 "041AC56100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1031878, 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 { 56003, 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 17546719357512260713", "11534866 41 17831029279818397323", "11552529 35 17613154071009491022", "11578080 2 17604418622434535972", "11763715 3 18118983390065566866", "11991303 11 17252312402115125684", "12788726 201 17976565839126235463", "13383668 1 18046895259607178303", "13692114 37 17617367828620396467", "13726171 33 17625552186310617320", "13785724 45 18269846332709321223", "13955234 65 18267592493028568931", "140371 6 17983022141740880397", "14150023 79 18050288360573325847", "14856354 85 17473251082379383542", "15324884 4 16983773841166602110", "15475509 35 17969235576326280179", "15484559 13 18124606541838622540", "15775530 1 18189597428695171733", "15927050 60 17909271630555904622", "18681886 176 17987537994603978846", "19315092 285 16951670399759888706", "21033648 29 17059207026170467827", "21049683 118 17197122368550368369", "21304303 282 17112672810516663669", "21421861 104 18340779229431048065", "21703447 108 18410298051236420903", "22956985 138 18334571343720292546", "23366157 5 18263937686171009597", "23559900 14 18200609029046552135", "3411729 13 18267871768591724813", "3886686 26 16752963140288403931", "4058900 60 17906189690836747453", "50009960 94 17970324083947579611", "508706 21 17262714379135121110", "5104073 3 18268166395713325251", "57527452 28 18269278044486773232", "57527585 103 17835797495915848388", "613672 6 18198619935292496271", "6679774 75 18049711121495956304", "6697151 62 18341035356059391583", "79837 15 17257649448303149946", "9777508 108 17260189895852713903" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63282, 10, -2 }, { 1158, 10, -2 }, { 876, 10, -2 }, { 173, 10, -2 }, { 264, 10, -1 }, { 808, 10, -2 }, { 4, 10, -1 }, { -133, 10, -1 }, { -368, 10, -2 }, { -1241, 10, -2 }, { -349, 10, -2 }, { -224, 10, -2 }, { -191, 10, -2 }, { -57, 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 { 1337256, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3642, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 80, 83, 128, 90, 36, 24, 35, 50, 42, 99, 120, 103, 119, 94, 15, 115, 9, 85, 125, 63, 111, 20, 48, 117, 107, 108, 70, 116, 95, 30, 19, 82, 77, 113, 5, 129, 7, 122, 8, 109, 2, 100, 127, 13, 55, 112, 86, 104, 114, 65, 71, 32, 64, 54, 57, 121, 26, 62, 47, 10, 66, 11, 101, 118, 87, 110, 14, 31, 89, 124, 58, 92, 17, 81, 75, 93, 52, 96, 16, 43, 6, 60, 28, 34, 105, 46, 45, 72, 25, 69, 23, 37, 61, 98, 76, 53, 44, 29, 78, 123, 74, 4, 49, 39, 73, 40, 126, 12, 91, 1, 59, 27, 84, 18, 22, 41, 106, 33, 56, 67, 51, 88, 79, 21, 38, 97, 68, 102 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.11", "10 0.27", "13 0.27", "16 0.37", "17 0.41", "19 0.31", "2 -0.36", "20 -0.15", "21 0.62", "22 -0.15", "23 0.08", "24 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.11", "31 0.28", "32 0.28", "4 -0.81", "5 -0.87", "51 0.4", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.62", "7 -0.62", "8 0.27" } }, { 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 { 92, 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 { "11", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "3 5 6 17 cation", "3 6 7 21 cation", "6 18 19 20 22 23 24 rings", "6 25 26 27 28 29 30 rings", "6 4 8 9 10 11 12 rings", "6 6 7 17 18 19 21 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }