PC-Compounds ::= { { id { id cid 10710855 }, 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 }, element { 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, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22 }, aid2 { 16, 54, 23, 55, 23, 5, 6, 24, 25, 7, 26, 27, 8, 28, 29, 9, 30, 31, 12, 32, 33, 34, 35, 11, 14, 36, 37, 15, 38, 39, 13, 40, 18, 41, 42, 23, 43, 44, 19, 45, 20, 21, 46, 19, 22, 47, 48, 20, 49, 50, 51, 22, 52, 53 }, order { single, single, single, single, double, single, single, single, single, single, 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, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 16, above 1, top 21, bottom 20, below 46, parity counterclockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 32, right 12, rtop 13, rbottom 40, parity same, type planar }, planar { left 15, ltop 11, lbottom 45, right 19, rtop 17, rbottom 50, parity same, type planar }, planar { left 18, ltop 13, lbottom 49, right 20, rtop 16, rbottom 51, parity same, type planar }, planar { left 21, ltop 16, lbottom 52, right 22, rtop 17, rbottom 53, parity same, 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 }, conformers { { x { { 32895, 10, -4 }, { -61056, 10, -4 }, { -38626, 10, -4 }, { 16049, 10, -4 }, { 6461, 10, -4 }, { 29129, 10, -4 }, { -6756, 10, -4 }, { 3945, 10, -3 }, { -16376, 10, -4 }, { -33836, 10, -4 }, { -31256, 10, -4 }, { 40593, 10, -4 }, { 31261, 10, -4 }, { -47256, 10, -4 }, { -1866, 10, -3 }, { 25836, 10, -4 }, { -4412, 10, -4 }, { 38419, 10, -4 }, { -6705, 10, -4 }, { 35905, 10, -4 }, { 15175, 10, -4 }, { 1916, 10, -4 }, { -48152, 10, -4 }, { 10845, 10, -4 }, { 18466, 10, -4 }, { 4417, 10, -4 }, { 11387, 10, -4 }, { 34036, 10, -4 }, { 26707, 10, -4 }, { -11457, 10, -4 }, { -4868, 10, -4 }, { 46682, 10, -4 }, { -18509, 10, -4 }, { -12197, 10, -4 }, { -25841, 10, -4 }, { -33615, 10, -4 }, { -25697, 10, -4 }, { -39562, 10, -4 }, { -31647, 10, -4 }, { 48601, 10, -4 }, { 22435, 10, -4 }, { 27255, 10, -4 }, { -48809, 10, -4 }, { -55309, 10, -4 }, { -19332, 10, -4 }, { 20996, 10, -4 }, { 1746, 10, -4 }, { -13527, 10, -4 }, { 46047, 10, -4 }, { 1902, 10, -4 }, { 4182, 10, -3 }, { 18684, 10, -4 }, { -4693, 10, -4 }, { 39146, 10, -4 }, { -61823, 10, -4 } }, y { { -16825, 10, -4 }, { -12708, 10, -4 }, { -15003, 10, -4 }, { 28989, 10, -4 }, { 32263, 10, -4 }, { 22078, 10, -4 }, { 38338, 10, -4 }, { 19293, 10, -4 }, { 40496, 10, -4 }, { 6249, 10, -4 }, { -3852, 10, -4 }, { 8398, 10, -4 }, { -3348, 10, -4 }, { 4335, 10, -4 }, { -1231, 10, -4 }, { -19644, 10, -4 }, { -1537, 10, -3 }, { -15977, 10, -4 }, { -6365, 10, -4 }, { -22882, 10, -4 }, { -30079, 10, -4 }, { -28387, 10, -4 }, { -8768, 10, -4 }, { 2258, 10, -3 }, { 38282, 10, -4 }, { 23065, 10, -4 }, { 39174, 10, -4 }, { 28321, 10, -4 }, { 12798, 10, -4 }, { 31684, 10, -4 }, { 47894, 10, -4 }, { 27273, 10, -4 }, { 31097, 10, -4 }, { 47526, 10, -4 }, { 44605, 10, -4 }, { 16392, 10, -4 }, { 5708, 10, -4 }, { -3251, 10, -4 }, { -14138, 10, -4 }, { 8032, 10, -4 }, { -1233, 10, -4 }, { -4885, 10, -4 }, { 12373, 10, -4 }, { 4817, 10, -4 }, { 5433, 10, -4 }, { -10172, 10, -4 }, { -10057, 10, -4 }, { -17784, 10, -4 }, { -19693, 10, -4 }, { -3625, 10, -4 }, { -31877, 10, -4 }, { -39898, 10, -4 }, { -36746, 10, -4 }, { -959, 10, -3 }, { -21184, 10, -4 } }, z { { -19837, 10, -4 }, { 15, 10, -1 }, { 18148, 10, -4 }, { 4494, 10, -4 }, { -7014, 10, -4 }, { 419, 10, -4 }, { -2273, 10, -4 }, { 1102, 10, -3 }, { -13857, 10, -4 }, { -76, 10, -3 }, { -12011, 10, -4 }, { 18764, 10, -4 }, { 1803, 10, -3 }, { 6308, 10, -4 }, { -19737, 10, -4 }, { -7762, 10, -4 }, { -4681, 10, -4 }, { 14228, 10, -4 }, { -16465, 10, -4 }, { 2993, 10, -4 }, { -10002, 10, -4 }, { -8702, 10, -4 }, { 13696, 10, -4 }, { 11725, 10, -4 }, { 9811, 10, -4 }, { -12619, 10, -4 }, { -13962, 10, -4 }, { -7175, 10, -4 }, { -4887, 10, -4 }, { 5061, 10, -4 }, { 275, 10, -3 }, { 12626, 10, -4 }, { -19032, 10, -4 }, { -21134, 10, -4 }, { -1021, 10, -3 }, { -4927, 10, -4 }, { 6581, 10, -4 }, { -19176, 10, -4 }, { -83, 10, -2 }, { 26111, 10, -4 }, { 12011, 10, -4 }, { 28144, 10, -4 }, { 13585, 10, -4 }, { -1111, 10, -4 }, { -28294, 10, -4 }, { -5553, 10, -4 }, { 2654, 10, -4 }, { 85, 10, -3 }, { 21029, 10, -4 }, { -22519, 10, -4 }, { 1319, 10, -4 }, { -13134, 10, -4 }, { -10843, 10, -4 }, { -18037, 10, -4 }, { 19879, 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 "00A36F4700000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 155403, 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 { 40653, 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 { "12156800 1 16266906609442898012", "12422481 6 18198919015482805369", "12661589 4 15142956403457572155", "13075007 39 18260270784489703075", "13583140 156 17823394072535881707", "14251764 75 17982728877068470664", "14363568 33 18338797918173868428", "14765038 42 18054502784422191816", "18785283 64 18337961198103244583", "20621476 7 18341597218932574692", "20765182 20 18265071269631575899", "3052486 1 18050840028048515774", "3459 110 18116427240353407283", "373842 8 18270685251924514073", "474 4 18130773569151217446" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 1005, 10, -2 }, { 499, 10, -2 }, { 206, 10, -2 }, { 88, 10, -1 }, { 453, 10, -2 }, { -17, 10, -2 }, { -344, 10, -2 }, { -714, 10, -2 }, { -188, 10, -2 }, { 166, 10, -2 }, { 45, 10, -2 }, { -67, 10, -2 }, { 236, 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 { 86064, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2795, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 9, 50, 112, 98, 104, 36, 59, 87, 17, 111, 94, 74, 100, 60, 30, 65, 1, 85, 57, 83, 69, 79, 64, 43, 75, 95, 51, 77, 10, 88, 24, 91, 109, 29, 113, 58, 80, 3, 93, 106, 52, 11, 55, 114, 8, 84, 97, 14, 16, 13, 12, 20, 62, 47, 40, 2, 99, 108, 48, 115, 28, 68, 103, 33, 45, 90, 49, 32, 67, 26, 63, 81, 31, 21, 89, 107, 61, 15, 96, 19, 110, 39, 35, 18, 37, 101, 73, 105, 38, 92, 76, 23, 56, 44, 5, 102, 78, 22, 86, 72, 25, 46, 34, 71, 70, 4, 27, 41, 7, 66, 6, 82, 54, 53, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "11 0.14", "12 -0.29", "13 0.28", "14 0.06", "15 -0.29", "16 0.56", "17 0.28", "18 -0.29", "19 -0.29", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "3 -0.57", "32 0.15", "40 0.15", "45 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.5", "6 0.14", "8 -0.29" } }, { 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 { 14, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "3 2 3 23 anion", "4 10 11 14 15 hydrophobe", "5 4 5 6 7 8 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }