PC-Compounds ::= { { id { id cid 56243804 }, 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, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 25, 27, 28, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 28, 29, 14, 26, 31, 34, 30, 10, 13, 14, 22, 26, 47, 27, 29, 29, 30, 51, 11, 35, 36, 12, 37, 38, 13, 15, 16, 17, 18, 39, 19, 40, 20, 21, 19, 41, 42, 23, 43, 24, 44, 23, 24, 45, 46, 26, 27, 48, 49, 28, 50, 31, 32, 33, 52, 34, 53, 54 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 { { 5798, 10, -3 }, { -58368, 10, -4 }, { 13502, 10, -4 }, { 86813, 10, -4 }, { 57966, 10, -4 }, { -57011, 10, -4 }, { 803, 10, -4 }, { 4475, 10, -3 }, { 65317, 10, -4 }, { -4955, 10, -3 }, { -58044, 10, -4 }, { -70848, 10, -4 }, { -69823, 10, -4 }, { -52326, 10, -4 }, { -82522, 10, -4 }, { -8053, 10, -3 }, { -38508, 10, -4 }, { -93355, 10, -4 }, { -92358, 10, -4 }, { -35939, 10, -4 }, { -27973, 10, -4 }, { -123, 10, -2 }, { -22835, 10, -4 }, { -14869, 10, -4 }, { 2478, 10, -3 }, { 12609, 10, -4 }, { 37699, 10, -4 }, { 43294, 10, -4 }, { 55613, 10, -4 }, { 66121, 10, -4 }, { 77869, 10, -4 }, { 81729, 10, -4 }, { 93822, 10, -4 }, { 96489, 10, -4 }, { -47953, 10, -4 }, { -39752, 10, -4 }, { -53493, 10, -4 }, { -59448, 10, -4 }, { -83253, 10, -4 }, { -80114, 10, -4 }, { -10262, 10, -3 }, { -100884, 10, -4 }, { -44076, 10, -4 }, { -29879, 10, -4 }, { -2098, 10, -3 }, { -7262, 10, -4 }, { 1832, 10, -4 }, { 2539, 10, -3 }, { 23312, 10, -4 }, { 39601, 10, -4 }, { 72872, 10, -4 }, { 7652, 10, -3 }, { 99841, 10, -4 }, { 104436, 10, -4 } }, y { { 2455, 10, -3 }, { 1652, 10, -3 }, { 13215, 10, -4 }, { -15108, 10, -4 }, { -15308, 10, -4 }, { -393, 10, -3 }, { 21893, 10, -4 }, { 10805, 10, -4 }, { 1194, 10, -4 }, { -13677, 10, -4 }, { -26397, 10, -4 }, { -22078, 10, -4 }, { -9249, 10, -4 }, { 8321, 10, -4 }, { -2947, 10, -3 }, { -3521, 10, -4 }, { 11849, 10, -4 }, { -23771, 10, -4 }, { -10892, 10, -4 }, { 18808, 10, -4 }, { 8235, 10, -4 }, { 18536, 10, -4 }, { 22152, 10, -4 }, { 11578, 10, -4 }, { 2462, 10, -3 }, { 19168, 10, -4 }, { 22444, 10, -4 }, { 31125, 10, -4 }, { 10837, 10, -4 }, { -11095, 10, -4 }, { -19659, 10, -4 }, { -31947, 10, -4 }, { -35152, 10, -4 }, { -24594, 10, -4 }, { -9218, 10, -4 }, { -157, 10, -2 }, { -34567, 10, -4 }, { -29486, 10, -4 }, { -3947, 10, -3 }, { 6414, 10, -4 }, { -29351, 10, -4 }, { -6594, 10, -4 }, { 2167, 10, -3 }, { 2808, 10, -4 }, { 27577, 10, -4 }, { 8433, 10, -4 }, { 26957, 10, -4 }, { 19744, 10, -4 }, { 35351, 10, -4 }, { 40701, 10, -4 }, { 3296, 10, -4 }, { -37892, 10, -4 }, { -44042, 10, -4 }, { -22423, 10, -4 } }, z { { -12599, 10, -4 }, { -11001, 10, -4 }, { -8086, 10, -4 }, { -8468, 10, -4 }, { 11925, 10, -4 }, { 412, 10, -4 }, { 9718, 10, -4 }, { 4846, 10, -4 }, { -322, 10, -3 }, { 8685, 10, -4 }, { 9629, 10, -4 }, { 3261, 10, -4 }, { -2155, 10, -4 }, { -414, 10, -3 }, { 2111, 10, -4 }, { -8859, 10, -4 }, { -524, 10, -4 }, { -4575, 10, -4 }, { -10026, 10, -4 }, { 11288, 10, -4 }, { -8922, 10, -4 }, { 6307, 10, -4 }, { 14704, 10, -4 }, { -5508, 10, -4 }, { 9909, 10, -4 }, { 2605, 10, -4 }, { 2476, 10, -4 }, { -6664, 10, -4 }, { -2557, 10, -4 }, { 3792, 10, -4 }, { 697, 10, -4 }, { 5527, 10, -4 }, { -1091, 10, -4 }, { -9497, 10, -4 }, { 18572, 10, -4 }, { 4237, 10, -4 }, { 3938, 10, -4 }, { 20029, 10, -4 }, { 6253, 10, -4 }, { -13149, 10, -4 }, { -5606, 10, -4 }, { -15216, 10, -4 }, { 17902, 10, -4 }, { -18147, 10, -4 }, { 2394, 10, -3 }, { -12512, 10, -4 }, { 18488, 10, -4 }, { 19713, 10, -4 }, { 1164, 10, -3 }, { -10054, 10, -4 }, { -97, 10, -2 }, { 12899, 10, -4 }, { 112, 10, -4 }, { -16484, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035A365C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 885384, 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 { 5591, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 10591776398069163657", "10066227 49 18409166632053964229", "10168742 298 18040721415944179215", "10258705 36 18261679280555919491", "10930396 42 13902188180288566955", "11273773 46 18411415099389850141", "11386260 185 16877949373457231252", "11607047 74 18266458892805676848", "11672396 167 18411135822708342788", "117089 54 18411706456880912194", "12013929 94 18343867694060342534", "12539765 74 11458412531891313217", "12592606 108 18410573955862114230", "13627175 4 18271539632255638276", "13782708 43 18410856589800129825", "13974486 7 18117268174446351522", "14617042 71 8790885198416140798", "150020 25 17822291309939291299", "15198563 99 16515961471695521404", "15347591 1 18413389838921657328", "15807756 48 18335423473890299582", "16994733 274 9799683788807070164", "19841028 212 18409727370452760392", "20165401 70 18412542137120518374", "2026 5 18412544292946388799", "20982279 24 18114758113594831939", "212700 22 18409441514024449298", "21362267 20 18055350500184106679", "21362857 166 18334017215872362588", "21585483 132 18261950757286089018", "21895439 516 18187367661562138355", "23523788 1 17273982325537849324", "23569917 315 18341336625966207262", "23569943 247 18265054626907571728", "23576562 1 15503234425980746479", "25025965 108 17989193859775006511", "25269216 80 14346091857585599705", "255183 451 18259987068210717620", "2835820 83 18413108355285861642", "2851757 41 18411986861978697362", "3383291 50 18060420205204059030", "406291 66 18342457028414390426", "439807 62 18410576214239666168", "474113 269 18413387639865505507", "54039377 194 18342739594486893790", "5470011 282 18114180903595652325", "5718773 13 18411982447179007024", "57303763 176 18131350766988142233" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66015, 10, -2 }, { 3719, 10, -2 }, { 446, 10, -2 }, { 115, 10, -2 }, { 1575, 10, -2 }, { 175, 10, -2 }, { -5, 10, -2 }, { 4517, 10, -2 }, { 79, 10, -1 }, { 657, 10, -2 }, { -41, 10, -2 }, { -2, 10, -1 }, { -32, 10, -2 }, { -37, 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 { 1441251, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3603, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 56, 112, 66, 108, 138, 110, 134, 92, 41, 77, 104, 80, 131, 12, 116, 50, 34, 14, 125, 99, 86, 132, 121, 133, 62, 76, 100, 60, 90, 109, 54, 120, 111, 67, 51, 94, 73, 55, 57, 68, 64, 135, 96, 18, 46, 129, 61, 101, 136, 38, 127, 10, 81, 105, 45, 97, 39, 126, 25, 70, 117, 114, 13, 106, 79, 74, 82, 91, 8, 122, 40, 63, 7, 48, 6, 58, 89, 75, 42, 59, 11, 78, 36, 119, 130, 84, 98, 52, 29, 118, 88, 115, 69, 22, 5, 37, 85, 103, 71, 72, 102, 30, 23, 24, 21, 107, 16, 26, 128, 32, 15, 87, 93, 113, 3, 20, 19, 31, 124, 44, 53, 33, 47, 137, 9, 123, 4, 83, 49, 28, 27, 35, 65, 43, 2, 17, 95 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.08", "10 0.3", "11 0.14", "12 -0.14", "13 0.12", "14 0.54", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.12", "23 -0.15", "24 -0.15", "25 0.24", "26 0.57", "27 0.05", "28 -0.11", "29 0.44", "3 -0.57", "30 0.71", "31 0.05", "32 -0.15", "33 -0.15", "34 -0.01", "39 0.15", "4 -0.28", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "5 -0.57", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "6 -0.48", "7 -0.55", "8 -0.57", "9 -0.49" } }, { 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 { 96, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 9 donor", "5 1 8 27 28 29 rings", "5 4 31 32 33 34 rings", "5 6 10 11 12 13 rings", "6 12 13 15 16 18 19 rings", "6 17 20 21 22 23 24 rings" } } }, count { heavy-atom 34, 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 21 } } }