PC-Compounds ::= { { id { id cid 44825298 }, 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 }, element { s, f, f, f, o, o, o, n, n, n, 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 }, charge { { aid 1, value 1 }, { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28 }, aid2 { 5, 6, 8, 15, 29, 29, 29, 25, 11, 12, 13, 14, 16, 20, 25, 45, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 18, 19, 22, 23, 18, 20, 21, 38, 24, 39, 24, 25, 40, 41, 26, 42, 27, 43, 44, 28, 29, 28, 46, 47 }, order { single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { -25576, 10, -4 }, { 64135, 10, -4 }, { 48778, 10, -4 }, { 44079, 10, -4 }, { -2934, 10, -3 }, { -28984, 10, -4 }, { -51537, 10, -4 }, { -8767, 10, -4 }, { 17225, 10, -4 }, { -46778, 10, -4 }, { -364, 10, -3 }, { -348, 10, -3 }, { 11596, 10, -4 }, { 11764, 10, -4 }, { -31944, 10, -4 }, { 30427, 10, -4 }, { -39263, 10, -4 }, { -34277, 10, -4 }, { -34605, 10, -4 }, { -41855, 10, -4 }, { -42692, 10, -4 }, { 33974, 10, -4 }, { 40037, 10, -4 }, { -39644, 10, -4 }, { -4763, 10, -3 }, { 47132, 10, -4 }, { 53195, 10, -4 }, { 56744, 10, -4 }, { 50925, 10, -4 }, { -6601, 10, -4 }, { -7565, 10, -4 }, { -7242, 10, -4 }, { -6576, 10, -4 }, { 15173, 10, -4 }, { 14788, 10, -4 }, { 14917, 10, -4 }, { 15406, 10, -4 }, { -32282, 10, -4 }, { -32757, 10, -4 }, { -33874, 10, -4 }, { -50756, 10, -4 }, { 26526, 10, -4 }, { 37665, 10, -4 }, { -41696, 10, -4 }, { -49373, 10, -4 }, { 60687, 10, -4 }, { 67048, 10, -4 } }, y { { 26783, 10, -4 }, { -24667, 10, -4 }, { -25464, 10, -4 }, { -31467, 10, -4 }, { 37066, 10, -4 }, { 27927, 10, -4 }, { -4407, 10, -3 }, { 23788, 10, -4 }, { 13607, 10, -4 }, { -25105, 10, -4 }, { 12273, 10, -4 }, { 2343, 10, -3 }, { 12886, 10, -4 }, { 24148, 10, -4 }, { 11414, 10, -4 }, { 933, 10, -3 }, { -10895, 10, -4 }, { 982, 10, -4 }, { 9827, 10, -4 }, { -12342, 10, -4 }, { -23591, 10, -4 }, { -3809, 10, -4 }, { 182, 10, -2 }, { -2215, 10, -4 }, { -32567, 10, -4 }, { -8076, 10, -4 }, { 13933, 10, -4 }, { 795, 10, -4 }, { -22121, 10, -4 }, { 2806, 10, -4 }, { 12629, 10, -4 }, { 31936, 10, -4 }, { 14173, 10, -4 }, { 409, 10, -3 }, { 21739, 10, -4 }, { 33972, 10, -4 }, { 23071, 10, -4 }, { 2005, 10, -4 }, { 1793, 10, -3 }, { -28085, 10, -4 }, { -22079, 10, -4 }, { -10843, 10, -4 }, { 28539, 10, -4 }, { -3472, 10, -4 }, { -28442, 10, -4 }, { 20849, 10, -4 }, { -2326, 10, -4 } }, z { { 6181, 10, -4 }, { 207, 10, -4 }, { 15579, 10, -4 }, { -4725, 10, -4 }, { -3276, 10, -4 }, { 20197, 10, -4 }, { 1276, 10, -4 }, { 4778, 10, -4 }, { -233, 10, -4 }, { -11781, 10, -4 }, { 12733, 10, -4 }, { -915, 10, -3 }, { 13325, 10, -4 }, { -886, 10, -3 }, { 278, 10, -4 }, { -2032, 10, -4 }, { 431, 10, -3 }, { 9298, 10, -4 }, { -13453, 10, -4 }, { -9296, 10, -4 }, { 11431, 10, -4 }, { 1024, 10, -4 }, { -6883, 10, -4 }, { -18407, 10, -4 }, { 27, 10, -4 }, { -768, 10, -4 }, { -8674, 10, -4 }, { -5617, 10, -4 }, { 251, 10, -3 }, { 8093, 10, -4 }, { 22944, 10, -4 }, { -14916, 10, -4 }, { -14119, 10, -4 }, { 18798, 10, -4 }, { 18973, 10, -4 }, { -5121, 10, -4 }, { -19152, 10, -4 }, { 19908, 10, -4 }, { -20458, 10, -4 }, { 16067, 10, -4 }, { 1865, 10, -3 }, { 4677, 10, -4 }, { -9225, 10, -4 }, { -28975, 10, -4 }, { -20988, 10, -4 }, { -12417, 10, -4 }, { -7075, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02ABFAD200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 734563, 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 { 40687, 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 16986891029182022592", "105312 117 14273742841131485640", "10622 236 18408594864448879418", "10928967 22 17917427695677393279", "11136131 41 18261103068555585522", "11315621 136 18407763634232994958", "117089 54 18120384408603965155", "11763715 3 18263946460310011533", "11796584 16 18198910215009931908", "12174731 88 17974279920351262186", "12422481 6 17346336889834778591", "12559416 138 18271800293642602854", "13103583 49 17416423137070580123", "13383661 66 17535483839452484059", "1361 4 18411703201459381398", "13631057 29 18340493382088394544", "14150023 24 17838340684208766377", "14211702 104 18341616997436535438", "14251764 30 18193278727006237043", "14347332 77 18408884061892332715", "14480069 147 18334019410247651283", "14848178 5 18412254026397800938", "14866123 147 18341616993526293801", "14950920 106 17131837624421223211", "15163728 17 12035729760770965016", "15250474 111 18336262336953905602", "15320291 9 18197775501145493646", "15361156 5 17896622599998331716", "15728490 83 18408610244985476467", "17492 89 18410011078221692300", "17857418 61 18338513037398394136", "17909252 39 18267022941204174216", "18393751 57 10015592752987376197", "19319366 153 17547576336700949357", "20775530 9 18197772417874978415", "21703447 108 18198898296149210048", "22393880 68 17749377170346558101", "23559900 14 18341037593089434817", "24893989 43 16259280839037769375", "2838139 119 8574437503961347250", "329604 57 18410575127866109030", "4015057 19 17894926139435420280", "439807 62 18335983168390820831", "44062 13 18339362959348692257", "444735 86 18260822748133578714", "46194498 28 17315351685606316981", "463206 1 18192714432400621266", "484985 159 18412829080138748659", "5104073 3 18202563947904713136", "6034566 193 11025781086725146239", "6431902 208 18411136961101919446", "70251023 43 18191588773281433881", "7970288 3 18195529427049909487", "9981440 41 16198460911055079045" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54628, 10, -2 }, { 1509, 10, -2 }, { 472, 10, -2 }, { 14, 10, -1 }, { 1228, 10, -2 }, { 241, 10, -2 }, { -11, 10, -2 }, { 1454, 10, -2 }, { 189, 10, -2 }, { -336, 10, -2 }, { -53, 10, -2 }, { -109, 10, -2 }, { -35, 10, -2 }, { -136, 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 { 1178867, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3037, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 127, 102, 9, 98, 116, 19, 60, 76, 49, 103, 101, 52, 14, 31, 50, 90, 29, 117, 85, 115, 124, 113, 25, 80, 24, 95, 33, 126, 88, 122, 84, 57, 32, 47, 45, 105, 86, 39, 23, 30, 37, 48, 66, 54, 128, 123, 89, 81, 91, 58, 92, 131, 18, 93, 72, 120, 71, 53, 44, 70, 79, 42, 110, 27, 104, 96, 38, 125, 51, 4, 111, 121, 62, 35, 63, 114, 2, 56, 74, 99, 119, 36, 78, 82, 77, 61, 17, 112, 118, 59, 5, 108, 21, 94, 46, 100, 107, 7, 83, 41, 65, 28, 3, 68, 97, 11, 20, 64, 15, 69, 87, 130, 106, 55, 67, 12, 109, 26, 43, 129, 22, 75, 6, 34, 73, 8, 16, 13, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.45", "10 -0.55", "11 0.36", "12 0.36", "13 0.37", "14 0.37", "15 -0.01", "16 0.1", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.12", "21 0.2", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.57", "26 -0.14", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "38 0.15", "39 0.15", "4 -0.34", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.85", "9 -0.84" } }, { 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 { 56, 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 { "8", "1 10 donor", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "5 10 17 20 21 25 rings", "6 15 17 18 19 20 24 rings", "6 16 22 23 26 27 28 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 29, 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 3 } } }