PC-Compounds ::= { { id { id cid 26334054 }, 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 }, element { 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, 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, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 25, 26, 26, 26 }, aid2 { 13, 17, 15, 20, 13, 25, 10, 11, 14, 24, 25, 53, 8, 9, 12, 13, 10, 27, 28, 11, 29, 30, 31, 32, 33, 34, 15, 35, 36, 16, 37, 38, 39, 40, 18, 19, 23, 41, 42, 21, 43, 22, 44, 45, 46, 47, 24, 48, 24, 49, 50, 51, 52, 26, 54, 55, 56 }, order { single, single, single, single, double, 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, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, 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, 55, 56 }, conformers { { x { { -38063, 10, -4 }, { -57869, 10, -4 }, { -38126, 10, -4 }, { 66326, 10, -4 }, { -797, 10, -4 }, { 60648, 10, -4 }, { -27638, 10, -4 }, { -24182, 10, -4 }, { -14759, 10, -4 }, { -12727, 10, -4 }, { -3637, 10, -4 }, { -36784, 10, -4 }, { -35215, 10, -4 }, { 10229, 10, -4 }, { -49843, 10, -4 }, { 2357, 10, -3 }, { -4516, 10, -3 }, { 29383, 10, -4 }, { 30117, 10, -4 }, { -70431, 10, -4 }, { 4174, 10, -3 }, { 42476, 10, -4 }, { -4754, 10, -3 }, { 48287, 10, -4 }, { 68652, 10, -4 }, { 81343, 10, -4 }, { -21323, 10, -4 }, { -32747, 10, -4 }, { -16639, 10, -4 }, { -11007, 10, -4 }, { -15872, 10, -4 }, { -1041, 10, -3 }, { 5203, 10, -4 }, { -6463, 10, -4 }, { -32042, 10, -4 }, { -3897, 10, -3 }, { 10648, 10, -4 }, { 8794, 10, -4 }, { -48282, 10, -4 }, { -55369, 10, -4 }, { -54759, 10, -4 }, { -39229, 10, -4 }, { 24378, 10, -4 }, { 2569, 10, -3 }, { -76139, 10, -4 }, { -76063, 10, -4 }, { -69055, 10, -4 }, { 46151, 10, -4 }, { 46931, 10, -4 }, { -38031, 10, -4 }, { -53304, 10, -4 }, { -52959, 10, -4 }, { 6421, 10, -3 }, { 7891, 10, -3 }, { 87303, 10, -4 }, { 87188, 10, -4 } }, y { { 18374, 10, -4 }, { -16942, 10, -4 }, { 6705, 10, -4 }, { 18263, 10, -4 }, { -7474, 10, -4 }, { -4613, 10, -4 }, { -2895, 10, -4 }, { -1508, 10, -3 }, { 2781, 10, -4 }, { -12322, 10, -4 }, { 4907, 10, -4 }, { -7366, 10, -4 }, { 7784, 10, -4 }, { -5432, 10, -4 }, { -12754, 10, -4 }, { -5213, 10, -4 }, { 29136, 10, -4 }, { -1714, 10, -3 }, { 6914, 10, -4 }, { -21967, 10, -4 }, { -16938, 10, -4 }, { 7114, 10, -4 }, { 40033, 10, -4 }, { -481, 10, -3 }, { 6482, 10, -4 }, { 2454, 10, -4 }, { -23576, 10, -4 }, { -1836, 10, -3 }, { 12274, 10, -4 }, { -4145, 10, -4 }, { -5171, 10, -4 }, { -21734, 10, -4 }, { 828, 10, -3 }, { 13007, 10, -4 }, { -15133, 10, -4 }, { 774, 10, -4 }, { -13682, 10, -4 }, { 3627, 10, -4 }, { -21451, 10, -4 }, { -5134, 10, -4 }, { 25462, 10, -4 }, { 33096, 10, -4 }, { -26651, 10, -4 }, { 16273, 10, -4 }, { -25041, 10, -4 }, { -14202, 10, -4 }, { -30681, 10, -4 }, { -26308, 10, -4 }, { 16876, 10, -4 }, { 43677, 10, -4 }, { 36167, 10, -4 }, { 48439, 10, -4 }, { -13718, 10, -4 }, { -2874, 10, -4 }, { -4017, 10, -4 }, { 11356, 10, -4 } }, z { { -2044, 10, -4 }, { -18528, 10, -4 }, { 17895, 10, -4 }, { -7975, 10, -4 }, { 9525, 10, -4 }, { -7453, 10, -4 }, { -1931, 10, -4 }, { 6799, 10, -4 }, { -8141, 10, -4 }, { 16576, 10, -4 }, { 2164, 10, -4 }, { -13044, 10, -4 }, { 6059, 10, -4 }, { 18919, 10, -4 }, { -7577, 10, -4 }, { 11944, 10, -4 }, { 417, 10, -3 }, { 7635, 10, -4 }, { 979, 10, -3 }, { -14176, 10, -4 }, { 1169, 10, -4 }, { 3325, 10, -4 }, { -6065, 10, -4 }, { -986, 10, -4 }, { -10482, 10, -4 }, { -17568, 10, -4 }, { 444, 10, -4 }, { 12802, 10, -4 }, { -13303, 10, -4 }, { -15808, 10, -4 }, { 24276, 10, -4 }, { 21719, 10, -4 }, { -3356, 10, -4 }, { 9017, 10, -4 }, { -19205, 10, -4 }, { -20093, 10, -4 }, { 26171, 10, -4 }, { 24969, 10, -4 }, { -1132, 10, -4 }, { -198, 10, -3 }, { 7968, 10, -4 }, { 12488, 10, -4 }, { 9255, 10, -4 }, { 131, 10, -2 }, { -2298, 10, -3 }, { -8911, 10, -4 }, { -77, 10, -2 }, { -2138, 10, -4 }, { 2014, 10, -4 }, { -10092, 10, -4 }, { -14535, 10, -4 }, { -1643, 10, -4 }, { -10288, 10, -4 }, { -26803, 10, -4 }, { -11072, 10, -4 }, { -20052, 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 "0191D36600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 630633, 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 { 35522, 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 { "10595046 47 18409162199384327914", "10670039 82 18260828194104481012", "11135609 187 17604137169597233887", "11315621 246 17988075712025384455", "12166972 35 16988564653815354728", "13540713 5 17971734602957442851", "13668630 136 16917072182931766518", "13673619 4 17417527029649881331", "13685833 64 15195572329444975686", "13690498 29 17989202676893737839", "14347332 77 18130211714920624739", "15064981 194 17678475244786756391", "15183329 4 17775010042465707712", "15198563 99 18341597219613642157", "18643901 69 17632579383761105023", "19427546 20 18410286996381173181", "21150785 3 18334291006651712550", "21267235 1 15554455123668848510", "22393880 68 17917986174923098434", "2297311 6 17989484152292532175", "23081809 10 18187641371754884410", "23198884 109 18410015442135363810", "23559900 14 18116991289580767361", "249057 25 17895735323472359474", "2838139 119 18333737931656097588", "312425 54 8790892882418471620", "4098825 35 18342743966283702478", "46194498 28 17703220840628236200", "465052 167 15913045498996462263", "497634 4 18335974312336483893", "5104073 3 16950568753332562328", "543368 44 18041001734508537285", "5718773 13 11527649857276584996", "633830 44 17969218941168479819" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50163, 10, -2 }, { 1952, 10, -2 }, { 273, 10, -2 }, { 168, 10, -2 }, { 2105, 10, -2 }, { 276, 10, -2 }, { 2, 10, -2 }, { 226, 10, -2 }, { -1292, 10, -2 }, { -585, 10, -2 }, { -45, 10, -2 }, { -27, 10, -2 }, { -49, 10, -2 }, { -241, 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 { 1027126, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2894, 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, 74, 19, 67, 76, 35, 44, 79, 51, 71, 30, 52, 5, 16, 39, 37, 70, 65, 38, 41, 28, 72, 46, 13, 56, 14, 63, 34, 17, 75, 48, 12, 77, 53, 40, 7, 42, 47, 69, 59, 66, 43, 4, 45, 68, 61, 54, 2, 73, 15, 18, 22, 32, 78, 26, 25, 8, 57, 9, 64, 27, 36, 11, 49, 60, 62, 21, 10, 50, 3, 55, 29, 24, 31, 6, 58, 20, 23, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.43", "10 0.27", "11 0.27", "13 0.66", "14 0.41", "15 0.28", "16 -0.14", "17 0.28", "18 -0.15", "19 -0.15", "2 -0.56", "20 0.28", "21 -0.15", "22 -0.15", "24 0.12", "25 0.57", "26 0.06", "3 -0.57", "4 -0.57", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.81", "53 0.37", "6 -0.55", "7 0.06" } }, { 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 { 112, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "6 16 18 19 21 22 24 rings", "6 5 7 8 9 10 11 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 2 } } }