PC-Compounds ::= { { id { id cid 70026115 }, 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 }, element { br, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 25 }, aid2 { 24, 14, 23, 18, 25, 7, 10, 27, 10, 21, 12, 21, 8, 11, 26, 16, 17, 10, 12, 13, 28, 29, 30, 15, 14, 31, 18, 18, 32, 19, 33, 20, 34, 22, 35, 22, 36, 37, 38, 24, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 26, parity clockwise, 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, 42, 43, 44, 45 }, conformers { { x { { -53247, 10, -4 }, { -3552, 10, -3 }, { -44913, 10, -4 }, { 14092, 10, -4 }, { 17292, 10, -4 }, { -1169, 10, -4 }, { 27878, 10, -4 }, { 36105, 10, -4 }, { -4855, 10, -4 }, { 8711, 10, -4 }, { 29374, 10, -4 }, { -9468, 10, -4 }, { -13623, 10, -4 }, { -27086, 10, -4 }, { -22989, 10, -4 }, { 30617, 10, -4 }, { 49175, 10, -4 }, { -31771, 10, -4 }, { 382, 10, -2 }, { 56759, 10, -4 }, { 11758, 10, -4 }, { 51271, 10, -4 }, { -32572, 10, -4 }, { -45332, 10, -4 }, { -48688, 10, -4 }, { 31415, 10, -4 }, { 8998, 10, -4 }, { 39825, 10, -4 }, { 23398, 10, -4 }, { 26044, 10, -4 }, { -10317, 10, -4 }, { -26838, 10, -4 }, { 20557, 10, -4 }, { 53571, 10, -4 }, { 33947, 10, -4 }, { 66938, 10, -4 }, { 18392, 10, -4 }, { 5718, 10, -3 }, { -2806, 10, -3 }, { -25418, 10, -4 }, { -43528, 10, -4 }, { -52931, 10, -4 }, { -59488, 10, -4 }, { -43649, 10, -4 }, { -46322, 10, -4 } }, y { { -36521, 10, -4 }, { -10964, 10, -4 }, { 13951, 10, -4 }, { -4322, 10, -4 }, { 18466, 10, -4 }, { 3223, 10, -3 }, { -6059, 10, -4 }, { -7271, 10, -4 }, { 9042, 10, -4 }, { 8122, 10, -4 }, { -18087, 10, -4 }, { 21687, 10, -4 }, { -191, 10, -3 }, { -313, 10, -4 }, { 23001, 10, -4 }, { -13244, 10, -4 }, { -2411, 10, -4 }, { 12158, 10, -4 }, { -14357, 10, -4 }, { -3524, 10, -4 }, { 30048, 10, -4 }, { -9497, 10, -4 }, { -22259, 10, -4 }, { -2983, 10, -3 }, { 11863, 10, -4 }, { 2645, 10, -4 }, { -12664, 10, -4 }, { -19484, 10, -4 }, { -16774, 10, -4 }, { -27344, 10, -4 }, { -11704, 10, -4 }, { 32695, 10, -4 }, { -17331, 10, -4 }, { 225, 10, -3 }, { -1905, 10, -3 }, { 255, 10, -4 }, { 38579, 10, -4 }, { -10374, 10, -4 }, { -19039, 10, -4 }, { -28696, 10, -4 }, { -38502, 10, -4 }, { -23364, 10, -4 }, { 13358, 10, -4 }, { 19074, 10, -4 }, { 1659, 10, -4 } }, z { { -8685, 10, -4 }, { -3371, 10, -4 }, { 4597, 10, -4 }, { -11859, 10, -4 }, { -6963, 10, -4 }, { 135, 10, -4 }, { -15085, 10, -4 }, { -2437, 10, -4 }, { -475, 10, -3 }, { -7732, 10, -4 }, { -24378, 10, -4 }, { -74, 10, -3 }, { -5629, 10, -4 }, { -2503, 10, -4 }, { 2329, 10, -4 }, { 891, 10, -3 }, { -213, 10, -3 }, { 1479, 10, -4 }, { 20566, 10, -4 }, { 9523, 10, -4 }, { -3024, 10, -4 }, { 20872, 10, -4 }, { 4835, 10, -4 }, { 7847, 10, -4 }, { 18191, 10, -4 }, { -2078, 10, -3 }, { -9207, 10, -4 }, { -27351, 10, -4 }, { -33467, 10, -4 }, { -19536, 10, -4 }, { -8937, 10, -4 }, { 5462, 10, -4 }, { 9002, 10, -4 }, { -10908, 10, -4 }, { 29389, 10, -4 }, { 9761, 10, -4 }, { -2298, 10, -4 }, { 29942, 10, -4 }, { 14306, 10, -4 }, { -417, 10, -4 }, { 14242, 10, -4 }, { 12318, 10, -4 }, { 19015, 10, -4 }, { 24704, 10, -4 }, { 21357, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042C838300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 982377, 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 { 45847, 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 { "10319926 262 17981876459710232498", "11370993 144 17059500603937114066", "12553582 1 18336837376907780477", "12633257 1 18410022017972854653", "13004483 165 18055918934308617287", "13083527 12 18268706284794941140", "13140716 1 18341620338731219841", "13540713 5 18267319801350227389", "14081887 123 18197772215879393272", "14178342 30 18340207384194519302", "14341114 328 18334574604138586000", "14508693 111 18187648054508278122", "14787075 74 18040716991905499376", "15163728 17 10303823119604719289", "15475509 35 17531548545465453321", "15537594 2 17968108486069443866", "17857418 61 18259701229130106027", "1813 80 17895490123916563892", "20567600 70 18262794215141580066", "20600515 1 18340769238942095868", "20626108 58 18409726300488919040", "21033648 29 17346876732595310170", "21421861 104 18195538218726229323", "21703447 108 18194676206058066265", "21728266 224 18259977171772188514", "23366157 5 18043259139371264405", "23557571 272 18200035011010024228", "23559900 14 18055643802681598532", "23622692 118 18339920541078205911", "25147074 1 18337965600787802949", "392239 28 18188475940009411664", "439807 62 17531527719623163331", "474 4 12751232589022876460", "5104073 3 18342463694103745441", "5486654 36 18260556657892849963", "56633871 153 18265053531375036307", "5902787 121 18408889537706752748", "613672 6 18343017826637287055", "6823239 73 18129117670770126630" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49375, 10, -2 }, { 1239, 10, -2 }, { 377, 10, -2 }, { 172, 10, -2 }, { 14, 10, -2 }, { 8, 10, -2 }, { 18, 10, -2 }, { -967, 10, -2 }, { 478, 10, -2 }, { -531, 10, -2 }, { -24, 10, -2 }, { 185, 10, -2 }, { -96, 10, -2 }, { -145, 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 { 1045058, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2846, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 161, 130, 164, 148, 114, 144, 79, 98, 175, 178, 92, 22, 180, 41, 132, 174, 169, 159, 138, 65, 80, 27, 48, 150, 112, 33, 141, 131, 115, 196, 76, 107, 84, 117, 188, 116, 122, 39, 61, 60, 99, 26, 155, 154, 152, 23, 182, 186, 142, 25, 118, 37, 187, 102, 173, 170, 34, 143, 125, 97, 151, 134, 74, 158, 91, 160, 96, 16, 71, 192, 13, 149, 108, 63, 83, 184, 177, 95, 57, 121, 189, 11, 77, 50, 128, 44, 55, 124, 165, 62, 18, 82, 73, 66, 195, 19, 157, 54, 181, 197, 9, 81, 162, 30, 167, 153, 7, 5, 85, 119, 15, 72, 14, 42, 146, 110, 47, 105, 145, 87, 101, 75, 136, 88, 17, 93, 78, 185, 69, 137, 147, 45, 35, 179, 190, 68, 43, 32, 90, 113, 111, 52, 171, 194, 49, 46, 120, 31, 12, 129, 89, 140, 70, 100, 36, 59, 168, 126, 156, 163, 172, 38, 2, 193, 28, 4, 86, 127, 176, 183, 109, 40, 56, 166, 139, 24, 104, 94, 191, 8, 53, 10, 67, 29, 21, 133, 135, 51, 64, 20, 123, 6, 58, 106, 3, 103 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.23", "10 0.41", "12 0.31", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.47", "22 -0.15", "23 0.28", "24 0.23", "25 0.28", "27 0.4", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.87", "5 -0.62", "6 -0.62", "7 0.51", "8 -0.14" } }, { 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 { 7, 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 4 5 10 cation", "3 5 6 21 cation", "6 5 6 9 10 12 21 rings", "6 8 16 17 19 20 22 rings", "6 9 12 13 14 15 18 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }