PC-Compounds ::= { { id { id cid 63338 }, 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 }, element { cl, cl, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 15, 16, 8, 6, 8, 10, 6, 11, 9, 8, 11, 12, 14, 22, 23, 15, 16, 13, 17, 24, 18, 28, 25, 26, 27, 19, 20, 18, 29, 30, 21, 31, 21, 32, 33 }, order { single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, 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 }, conformers { { x { { 14712, 10, -4 }, { 1673, 10, -3 }, { -236, 10, -3 }, { 2847, 10, -4 }, { -14929, 10, -4 }, { -2272, 10, -4 }, { -20219, 10, -4 }, { -5774, 10, -4 }, { 7061, 10, -4 }, { 16961, 10, -4 }, { -24169, 10, -4 }, { -29733, 10, -4 }, { -37828, 10, -4 }, { 291, 10, -3 }, { 23313, 10, -4 }, { 24203, 10, -4 }, { -43306, 10, -4 }, { -47357, 10, -4 }, { 37009, 10, -4 }, { 37899, 10, -4 }, { 44302, 10, -4 }, { 6411, 10, -4 }, { 17488, 10, -4 }, { -26784, 10, -4 }, { 10082, 10, -4 }, { -6927, 10, -4 }, { 2519, 10, -4 }, { -41136, 10, -4 }, { -50718, 10, -4 }, { -57929, 10, -4 }, { 42154, 10, -4 }, { 43731, 10, -4 }, { 54966, 10, -4 } }, y { { 2693, 10, -4 }, { -6611, 10, -4 }, { -22331, 10, -4 }, { 363, 10, -4 }, { 16067, 10, -4 }, { 13209, 10, -4 }, { -7565, 10, -4 }, { -10694, 10, -4 }, { 24742, 10, -4 }, { -2172, 10, -4 }, { 5731, 10, -4 }, { -17715, 10, -4 }, { 8791, 10, -4 }, { 36929, 10, -4 }, { -1335, 10, -4 }, { -5457, 10, -4 }, { -14532, 10, -4 }, { -1286, 10, -4 }, { -3804, 10, -4 }, { -7925, 10, -4 }, { -7099, 10, -4 }, { 26828, 10, -4 }, { 22459, 10, -4 }, { -28103, 10, -4 }, { 45052, 10, -4 }, { 40639, 10, -4 }, { 34801, 10, -4 }, { 19084, 10, -4 }, { -22377, 10, -4 }, { 1203, 10, -4 }, { -3204, 10, -4 }, { -10506, 10, -4 }, { -9021, 10, -4 } }, z { { -26755, 10, -4 }, { 27019, 10, -4 }, { -2553, 10, -4 }, { 1018, 10, -4 }, { 2883, 10, -4 }, { 3, 10, -1 }, { -415, 10, -4 }, { -571, 10, -4 }, { 6075, 10, -4 }, { 5, 10, -3 }, { 106, 10, -3 }, { -1976, 10, -4 }, { 963, 10, -4 }, { -1783, 10, -4 }, { -12311, 10, -4 }, { 11478, 10, -4 }, { -2049, 10, -4 }, { -592, 10, -4 }, { -13251, 10, -4 }, { 10538, 10, -4 }, { -1827, 10, -4 }, { 16815, 10, -4 }, { 3831, 10, -4 }, { -3167, 10, -4 }, { -21, 10, -3 }, { 1282, 10, -4 }, { -12521, 10, -4 }, { 214, 10, -3 }, { -3258, 10, -4 }, { -647, 10, -4 }, { -22809, 10, -4 }, { 19341, 10, -4 }, { -2559, 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 "0000F76A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 803261, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 254, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 18333732416585812631", "11578080 2 17533744253101366836", "12236239 1 17967534545579489946", "12553582 1 18409445869616503417", "13009979 54 17825371991381009794", "13140716 1 18341615979576453865", "13583140 156 17626910164469591546", "14115302 16 17968101957571467119", "14787075 74 18114460167154633864", "15375462 189 18040710342494298347", "15536298 74 18199747106134851721", "15848700 24 18201715167434091679", "1601671 61 18340208467148718057", "16752209 62 18336254666089528331", "16945 1 18413108334337844289", "17804303 29 18411418436458009419", "19078846 21 18335415751565520441", "19862831 5 17968101918927265518", "200 152 17240482481353744986", "20028762 73 17987517190505641807", "20233049 118 18334012787265136125", "20344682 1 17632861906372004828", "20600515 1 18271517675908308232", "20691752 17 17750222763745210481", "20715895 44 17319562489119525205", "20905425 154 17984426226325978942", "21033648 29 17275090718287938139", "21267235 1 18412552028720305643", "21285901 2 17987810596088091116", "22149856 69 16897935960767980049", "2334 1 18124874822902301953", "23366157 5 18044371870892241013", "23402539 116 18272366451766866118", "23557571 272 18059304136619404676", "23559900 14 18201164243959000046", "2748010 2 18267862981484360269", "3286 77 18262231239834787695", "335352 9 18412825777256287149", "3411729 13 18125993000047185424", "474 4 17169563024001490932", "5104073 3 18198348545310161051", "5902787 121 18411697729195746809", "7364860 26 18056478589025174848", "7495541 125 18114754844902737659", "77492 1 17894918386686284002", "81228 2 18056784047093809760", "8863177 126 17898303951035945811", "9709674 26 18123185972941928187", "9981440 41 17178293270986020260" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42008, 10, -2 }, { 768, 10, -2 }, { 244, 10, -2 }, { 17, 10, -1 }, { 362, 10, -2 }, { 25, 10, -1 }, { 6, 10, -2 }, { -326, 10, -2 }, { 54, 10, -2 }, { 62, 10, -2 }, { -21, 10, -2 }, { -201, 10, -2 }, { -23, 10, -2 }, { -53, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 903743, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2326, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 0.12", "11 0.18", "12 -0.15", "13 -0.15", "15 0.18", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.24", "5 -0.63", "6 0.45", "7 0.09", "8 0.54", "9 0.06" } }, { 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 { 2, 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 { "5", "1 14 hydrophobe", "1 3 acceptor", "6 10 15 16 19 20 21 rings", "6 4 5 6 7 8 11 rings", "6 7 11 12 13 17 18 rings" } } }, count { heavy-atom 21, 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 1 } } }