PC-Compound ::= { id { id cid 3582670 }, 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 }, element { cl, p, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 20, 3, 4, 5, 16, 39, 40, 19, 41, 19, 15, 33, 34, 10, 13, 14, 15, 25, 26, 13, 16, 17, 14, 17, 18, 27, 28, 19, 29, 30, 31, 32, 20, 21, 22, 23, 35, 24, 36, 24, 37, 38 }, order { single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 15, above 8, top 10, bottom 19, below 29, parity any, type tetrahedral } }, 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 }, conformers { { x { { 18592, 10, -4 }, { -25192, 10, -4 }, { -11977, 10, -4 }, { -31059, 10, -4 }, { -34781, 10, -4 }, { -6363, 10, -4 }, { -9797, 10, -4 }, { -33619, 10, -4 }, { -10266, 10, -4 }, { -17459, 10, -4 }, { -10752, 10, -4 }, { 9962, 10, -4 }, { -17396, 10, -4 }, { 3319, 10, -4 }, { -2306, 10, -3 }, { -18275, 10, -4 }, { 2927, 10, -4 }, { 24155, 10, -4 }, { -12474, 10, -4 }, { 29099, 10, -4 }, { 33043, 10, -4 }, { 42859, 10, -4 }, { 46803, 10, -4 }, { 5171, 10, -3 }, { -10696, 10, -4 }, { -25576, 10, -4 }, { -28064, 10, -4 }, { 8756, 10, -4 }, { -2741, 10, -3 }, { -26488, 10, -4 }, { -11755, 10, -4 }, { 8073, 10, -4 }, { -4121, 10, -3 }, { -301, 10, -2 }, { 29418, 10, -4 }, { 46856, 10, -4 }, { 53696, 10, -4 }, { 62424, 10, -4 }, { -12924, 10, -4 }, { -35685, 10, -4 }, { 375, 10, -4 } }, y { { -1187, 10, -4 }, { -32835, 10, -4 }, { -35939, 10, -4 }, { -47393, 10, -4 }, { -23106, 10, -4 }, { 2822, 10, -3 }, { 4785, 10, -3 }, { 38014, 10, -4 }, { 931, 10, -3 }, { 22419, 10, -4 }, { -14636, 10, -4 }, { -2682, 10, -4 }, { -2541, 10, -4 }, { 9414, 10, -4 }, { 28413, 10, -4 }, { -27493, 10, -4 }, { -14706, 10, -4 }, { -2756, 10, -4 }, { 35998, 10, -4 }, { -2109, 10, -4 }, { -35, 10, -2 }, { -2206, 10, -4 }, { -3598, 10, -4 }, { -295, 10, -3 }, { 29513, 10, -4 }, { 20624, 10, -4 }, { -2455, 10, -4 }, { 18819, 10, -4 }, { 20729, 10, -4 }, { -26627, 10, -4 }, { -35429, 10, -4 }, { -24162, 10, -4 }, { 33265, 10, -4 }, { 45026, 10, -4 }, { -4011, 10, -4 }, { -1709, 10, -4 }, { -4177, 10, -4 }, { -3027, 10, -4 }, { -38846, 10, -4 }, { -52513, 10, -4 }, { 33216, 10, -4 } }, z { { 23367, 10, -4 }, { 5495, 10, -4 }, { 14132, 10, -4 }, { 1952, 10, -4 }, { 11364, 10, -4 }, { 16982, 10, -4 }, { 6145, 10, -4 }, { -3285, 10, -4 }, { -1094, 10, -3 }, { -13142, 10, -4 }, { -9629, 10, -4 }, { -621, 10, -3 }, { -11662, 10, -4 }, { -8244, 10, -4 }, { -15, 10, -3 }, { -10364, 10, -4 }, { -6903, 10, -4 }, { -3388, 10, -4 }, { 7671, 10, -4 }, { 966, 10, -3 }, { -14135, 10, -4 }, { 11945, 10, -4 }, { -11851, 10, -4 }, { 119, 10, -3 }, { -18107, 10, -4 }, { -20333, 10, -4 }, { -13739, 10, -4 }, { -7742, 10, -4 }, { 6345, 10, -4 }, { -17579, 10, -4 }, { -14215, 10, -4 }, { -5311, 10, -4 }, { -8159, 10, -4 }, { -9802, 10, -4 }, { -24379, 10, -4 }, { 22042, 10, -4 }, { -20223, 10, -4 }, { 2968, 10, -4 }, { 23452, 10, -4 }, { 8923, 10, -4 }, { 2207, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0036AACE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 25159, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55916, 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 { "10090160 65 18050841127223267797", "10498660 4 17554878876648181584", "10764073 3 16697285194106729031", "11036077 51 18194392291202483554", "12160290 23 18265311976388504759", "12293681 160 18052222203963526101", "12549972 3 17916573247100843538", "12553582 1 17970624310281790862", "12788726 201 18261683652541806858", "13140716 1 18265611168295241039", "14363568 33 17551500472610728128", "14713325 29 18341344309904747302", "17980427 23 17701276947537329327", "1813 80 18053953023901600478", "20510252 161 18271796878794688612", "20600515 1 17901908076176956300", "21120745 212 18191890000353686332", "21524375 3 17696746662512940004", "23419403 2 16750648032487016428", "23557571 272 18342448262612973276", "23558518 356 18194956344830859023", "23559900 14 17615689974378232139", "24941158 1 16891761669952290947", "3091708 16 9130753021442784855", "35225 105 18336825291012260891", "3759504 43 18266742376729089340", "4058900 60 17691416212988538344", "4409770 3 18408322173017535647", "59755656 520 18194677060529659708", "621550 5 17844266209672424462", "6442390 28 18124608478636556125", "6786 2 17907595635247764851", "81228 2 18410843365611078599", "84936 182 17338146404191498516", "9981440 41 17700381777362646058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4653, 10, -1 }, { 719, 10, -2 }, { 569, 10, -2 }, { 172, 10, -2 }, { 937, 10, -2 }, { 73, 10, -2 }, { 57, 10, -2 }, { -119, 10, -2 }, { 11, 10, -2 }, { -1056, 10, -2 }, { 194, 10, -2 }, { 61, 10, -2 }, { -5, 10, -2 }, { 64, 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 { 964907, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2672, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 126, 51, 138, 93, 129, 127, 70, 73, 131, 71, 145, 20, 80, 151, 99, 79, 112, 92, 85, 118, 120, 82, 122, 81, 123, 135, 72, 90, 65, 115, 66, 110, 55, 103, 95, 105, 87, 78, 150, 132, 114, 133, 67, 142, 74, 148, 47, 53, 139, 98, 45, 141, 121, 56, 144, 61, 143, 12, 130, 134, 106, 54, 57, 76, 119, 11, 77, 42, 14, 154, 104, 137, 37, 107, 97, 75, 46, 124, 40, 88, 17, 83, 108, 52, 69, 23, 136, 84, 117, 27, 44, 24, 149, 96, 101, 152, 113, 63, 21, 116, 60, 147, 26, 18, 28, 36, 50, 153, 100, 22, 38, 140, 86, 34, 31, 128, 94, 33, 59, 146, 111, 48, 49, 64, 109, 41, 89, 29, 91, 125, 62, 32, 35, 15, 102, 19, 39, 9, 43, 30, 68, 13, 16, 25, 8, 2, 3, 58, 10, 6, 4, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "34", "1 -0.18", "10 0.14", "11 -0.14", "13 -0.15", "14 -0.15", "15 0.33", "16 0.14", "17 -0.15", "19 0.66", "2 1.24", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "27 0.15", "28 0.15", "3 -0.77", "32 0.15", "33 0.36", "34 0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.5", "4 -0.77", "40 0.5", "41 0.5", "5 -0.7", "6 -0.65", "7 -0.57", "8 -0.99", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 8 donor", "3 6 7 19 anion", "4 2 3 4 5 anion", "6 18 20 21 22 23 24 rings", "6 9 11 12 13 14 17 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }