PC-Compounds ::= { { id { id cid 5282411 }, 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 }, element { o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 7, 12, 9, 35, 16, 47, 24, 57, 24, 7, 8, 11, 26, 10, 27, 9, 13, 28, 10, 29, 30, 31, 12, 32, 33, 14, 15, 34, 17, 36, 16, 37, 18, 38, 19, 39, 40, 20, 41, 42, 21, 43, 44, 22, 45, 46, 24, 50, 51, 23, 48, 49, 25, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 11, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 10, bottom 6, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 13, bottom 9, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 10, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 18, bottom 15, below 38, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 1, lbottom 11, right 14, rtop 17, rbottom 36, parity same, type planar }, planar { left 13, ltop 8, lbottom 34, right 15, rtop 37, rbottom 16, parity opposite, type planar } }, 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 }, conformers { { x { { -25242, 10, -4 }, { -14595, 10, -4 }, { 34236, 10, -4 }, { -32279, 10, -4 }, { -49519, 10, -4 }, { -4042, 10, -4 }, { -19031, 10, -4 }, { -2014, 10, -4 }, { -11248, 10, -4 }, { -23677, 10, -4 }, { -178, 10, -3 }, { -15182, 10, -4 }, { 12261, 10, -4 }, { -17575, 10, -4 }, { 19219, 10, -4 }, { 33575, 10, -4 }, { -31156, 10, -4 }, { 42671, 10, -4 }, { -31518, 10, -4 }, { 42212, 10, -4 }, { -28149, 10, -4 }, { 50668, 10, -4 }, { 50798, 10, -4 }, { -37865, 10, -4 }, { 59233, 10, -4 }, { 1766, 10, -4 }, { -21525, 10, -4 }, { -5635, 10, -4 }, { -6599, 10, -4 }, { -31797, 10, -4 }, { -27401, 10, -4 }, { 352, 10, -4 }, { 633, 10, -3 }, { 17162, 10, -4 }, { -2106, 10, -3 }, { -934, 10, -3 }, { 14368, 10, -4 }, { 37524, 10, -4 }, { -39058, 10, -4 }, { -33374, 10, -4 }, { 39854, 10, -4 }, { 52975, 10, -4 }, { -41494, 10, -4 }, { -24427, 10, -4 }, { 45679, 10, -4 }, { 31902, 10, -4 }, { 28866, 10, -4 }, { 46868, 10, -4 }, { 60966, 10, -4 }, { -28545, 10, -4 }, { -17986, 10, -4 }, { 40557, 10, -4 }, { 54778, 10, -4 }, { 69612, 10, -4 }, { 55308, 10, -4 }, { 59199, 10, -4 }, { -3867, 10, -3 } }, y { { 2876, 10, -4 }, { -33787, 10, -4 }, { -28886, 10, -4 }, { -6826, 10, -4 }, { 7341, 10, -4 }, { -7216, 10, -4 }, { -8254, 10, -4 }, { -15475, 10, -4 }, { -27426, 10, -4 }, { -21363, 10, -4 }, { 7643, 10, -4 }, { 12169, 10, -4 }, { -19326, 10, -4 }, { 23679, 10, -4 }, { -16303, 10, -4 }, { -2021, 10, -3 }, { 28018, 10, -4 }, { -8187, 10, -4 }, { 29561, 10, -4 }, { 2492, 10, -4 }, { 16566, 10, -4 }, { 1486, 10, -3 }, { 25232, 10, -4 }, { 5487, 10, -4 }, { 37333, 10, -4 }, { -1145, 10, -3 }, { -7698, 10, -4 }, { -9959, 10, -4 }, { -34816, 10, -4 }, { -19806, 10, -4 }, { -28261, 10, -4 }, { 12175, 10, -4 }, { 10059, 10, -4 }, { -24891, 10, -4 }, { -40762, 10, -4 }, { 30565, 10, -4 }, { -10792, 10, -4 }, { -25724, 10, -4 }, { 21259, 10, -4 }, { 37748, 10, -4 }, { -3687, 10, -4 }, { -11719, 10, -4 }, { 3303, 10, -3 }, { 37328, 10, -4 }, { -1925, 10, -4 }, { 582, 10, -3 }, { -36749, 10, -4 }, { 19496, 10, -4 }, { 11697, 10, -4 }, { 18212, 10, -4 }, { 13284, 10, -4 }, { 28489, 10, -4 }, { 20727, 10, -4 }, { 34438, 10, -4 }, { 42242, 10, -4 }, { 44628, 10, -4 }, { -13948, 10, -4 } }, z { { 15118, 10, -4 }, { -3403, 10, -4 }, { -2031, 10, -3 }, { -18487, 10, -4 }, { -14178, 10, -4 }, { 19165, 10, -4 }, { 21781, 10, -4 }, { 6374, 10, -4 }, { 8813, 10, -4 }, { 1541, 10, -3 }, { 17677, 10, -4 }, { 12913, 10, -4 }, { 4216, 10, -4 }, { 6557, 10, -4 }, { -6843, 10, -4 }, { -8976, 10, -4 }, { 1857, 10, -4 }, { -11848, 10, -4 }, { -1338, 10, -3 }, { -879, 10, -4 }, { -20637, 10, -4 }, { -4085, 10, -4 }, { 715, 10, -3 }, { -1743, 10, -3 }, { 3424, 10, -4 }, { 27456, 10, -4 }, { 32437, 10, -4 }, { -2424, 10, -4 }, { 15458, 10, -4 }, { 822, 10, -3 }, { 23068, 10, -4 }, { 27422, 10, -4 }, { 10748, 10, -4 }, { 12172, 10, -4 }, { -1377, 10, -4 }, { 4816, 10, -4 }, { -14866, 10, -4 }, { -361, 10, -4 }, { 5279, 10, -4 }, { 641, 10, -3 }, { -21464, 10, -4 }, { -13196, 10, -4 }, { -16338, 10, -4 }, { -16504, 10, -4 }, { 8545, 10, -4 }, { 779, 10, -4 }, { -1832, 10, -3 }, { -13274, 10, -4 }, { -6167, 10, -4 }, { -31463, 10, -4 }, { -18211, 10, -4 }, { 9308, 10, -4 }, { 16316, 10, -4 }, { 1496, 10, -4 }, { -5539, 10, -4 }, { 11583, 10, -4 }, { -16332, 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 "00509A6B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 323213, 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 { 66475, 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 { "10291535 26 18114736165451637694", "10928967 22 10735873959383472556", "11374522 184 18126557062143551484", "11552529 35 12253914752385088920", "11578080 2 18334293197348673322", "11725454 13 17315371227565199243", "11756154 5 8934187835263085828", "12633257 1 12324241629200244280", "14251764 38 18410568458156639488", "14932701 244 18410852183511213957", "15575132 122 17975137849238723612", "173720 79 15574714686193313681", "17980427 23 17467044385635370315", "1813 80 13542164100640368267", "20429585 67 18272645796766812709", "21033648 144 18197507431689121830", "21095088 737 18341894103956511828", "22907989 373 18335152993808326793", "23559900 14 18127991715213929170", "3117164 225 10809342209041860316", "3187 122 17679328482762790520", "3886686 26 9150889537919997557", "4371632 12 17273679061438477368", "574716 61 18058444314015459588" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 1062, 10, -2 }, { 448, 10, -2 }, { 222, 10, -2 }, { 1449, 10, -2 }, { 87, 10, -2 }, { -22, 10, -2 }, { 953, 10, -2 }, { -391, 10, -2 }, { 181, 10, -2 }, { -36, 10, -2 }, { -183, 10, -2 }, { -29, 10, -2 }, { 331, 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 { 975665, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2862, 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, 94, 103, 140, 131, 116, 138, 105, 150, 114, 120, 66, 117, 165, 160, 149, 166, 40, 99, 98, 129, 130, 78, 132, 164, 156, 100, 75, 104, 162, 113, 148, 91, 80, 126, 33, 111, 76, 29, 159, 122, 45, 86, 84, 155, 8, 51, 50, 97, 158, 26, 147, 14, 63, 141, 82, 20, 41, 36, 27, 108, 125, 121, 89, 157, 47, 123, 32, 83, 37, 137, 87, 65, 17, 60, 4, 55, 135, 109, 88, 44, 127, 30, 70, 72, 146, 133, 42, 62, 112, 25, 56, 73, 77, 128, 10, 19, 115, 35, 107, 95, 13, 124, 90, 71, 92, 34, 64, 153, 7, 134, 81, 18, 52, 67, 161, 145, 144, 61, 69, 12, 46, 9, 24, 58, 85, 3, 152, 6, 28, 154, 74, 43, 151, 11, 102, 39, 79, 54, 118, 16, 57, 143, 163, 142, 110, 96, 136, 59, 38, 106, 5, 15, 49, 48, 53, 93, 31, 68, 2, 101, 22, 23, 139, 119, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.36", "11 0.14", "12 -0.06", "13 -0.29", "14 -0.29", "15 -0.29", "16 0.42", "17 0.14", "2 -0.68", "21 0.06", "24 0.66", "3 -0.68", "34 0.15", "35 0.4", "36 0.15", "37 0.15", "4 -0.65", "47 0.4", "5 -0.57", "57 0.5", "7 0.28", "8 0.14", "9 0.28" } }, { 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 { 11, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 24 anion", "4 14 17 19 21 hydrophobe", "4 18 20 22 23 hydrophobe", "5 1 6 7 11 12 rings", "5 6 7 8 9 10 rings" } } }, count { heavy-atom 25, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }