PC-Compounds ::= { { id { id cid 64962673 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 16, 9, 10, 7, 9, 14, 6, 10, 24, 8, 9, 21, 10, 11, 22, 12, 13, 23, 15, 25, 26, 27, 28, 29, 30, 31, 32, 16, 17, 33, 34, 35, 18, 19, 36, 20, 37, 20, 38, 39 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 5, top 8, bottom 9, below 21, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 10, bottom 11, below 22, 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 }, conformers { { x { { -11853, 10, -4 }, { 2306, 10, -4 }, { 18343, 10, -4 }, { -2872, 10, -4 }, { 22563, 10, -4 }, { 20647, 10, -4 }, { 2341, 10, -4 }, { 29189, 10, -4 }, { 5822, 10, -4 }, { 14914, 10, -4 }, { 4788, 10, -4 }, { 2504, 10, -3 }, { 44023, 10, -4 }, { -17098, 10, -4 }, { 10014, 10, -4 }, { -22215, 10, -4 }, { -25761, 10, -4 }, { -35993, 10, -4 }, { -3954, 10, -3 }, { -44658, 10, -4 }, { 23562, 10, -4 }, { -5041, 10, -4 }, { 27745, 10, -4 }, { 31207, 10, -4 }, { 11905, 10, -4 }, { -439, 10, -3 }, { 14932, 10, -4 }, { 31702, 10, -4 }, { 25613, 10, -4 }, { 50119, 10, -4 }, { 46884, 10, -4 }, { 46787, 10, -4 }, { 361, 10, -3 }, { 10227, 10, -4 }, { 20239, 10, -4 }, { -22221, 10, -4 }, { -40143, 10, -4 }, { -46288, 10, -4 }, { -55386, 10, -4 } }, y { { 22277, 10, -4 }, { 16633, 10, -4 }, { -21601, 10, -4 }, { -2359, 10, -4 }, { -2768, 10, -4 }, { 3929, 10, -4 }, { -15572, 10, -4 }, { 16526, 10, -4 }, { 715, 10, -3 }, { -13588, 10, -4 }, { -24993, 10, -4 }, { 2653, 10, -3 }, { 13091, 10, -4 }, { 99, 10, -4 }, { -38456, 10, -4 }, { 11053, 10, -4 }, { -8754, 10, -4 }, { 13155, 10, -4 }, { -6653, 10, -4 }, { 4301, 10, -4 }, { -2987, 10, -4 }, { -20032, 10, -4 }, { 21276, 10, -4 }, { -1417, 10, -4 }, { -20809, 10, -4 }, { -2673, 10, -3 }, { 30366, 10, -4 }, { 35235, 10, -4 }, { 22315, 10, -4 }, { 21894, 10, -4 }, { 5183, 10, -4 }, { 9926, 10, -4 }, { -42776, 10, -4 }, { -45465, 10, -4 }, { -37774, 10, -4 }, { -17258, 10, -4 }, { 21645, 10, -4 }, { -13517, 10, -4 }, { 5942, 10, -4 } }, z { { -14118, 10, -4 }, { 14499, 10, -4 }, { -19321, 10, -4 }, { 1693, 10, -4 }, { -6897, 10, -4 }, { 5794, 10, -4 }, { -2344, 10, -4 }, { 6554, 10, -4 }, { 7455, 10, -4 }, { -10644, 10, -4 }, { 9404, 10, -4 }, { -4229, 10, -4 }, { 5224, 10, -4 }, { 906, 10, -4 }, { 4742, 10, -4 }, { -6049, 10, -4 }, { 732, 10, -3 }, { -6591, 10, -4 }, { 6779, 10, -4 }, { -177, 10, -4 }, { 13765, 10, -4 }, { -9153, 10, -4 }, { 16345, 10, -4 }, { -12031, 10, -4 }, { 16583, 10, -4 }, { 15056, 10, -4 }, { -2673, 10, -4 }, { -4008, 10, -4 }, { -14318, 10, -4 }, { 7562, 10, -4 }, { 12239, 10, -4 }, { -4878, 10, -4 }, { -3015, 10, -4 }, { 13157, 10, -4 }, { 912, 10, -4 }, { 12991, 10, -4 }, { -11964, 10, -4 }, { 11812, 10, -4 }, { -587, 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 "03DF407100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 806585, 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 { 35521, 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 { "10608611 8 18335416816801987661", "10871710 139 16532024602290985404", "10922049 32 18336826485002515056", "11578080 2 16011822089109908398", "12553582 1 17621331130136577883", "12592029 89 18335696131394045434", "12730499 353 18410015421161479563", "13583140 156 16951946531021555904", "14223421 5 18262232197443591849", "14787075 74 18055916739147338011", "15219456 202 18411138022085175629", "15309172 13 18338796835567381281", "15375358 24 18187357736573316261", "15852999 172 18271251637450169594", "16945 1 18191028910992221033", "1813 80 16126146031163825030", "18186145 218 18341626913877432368", "19049666 15 18118961391443296453", "19765921 60 18271799159459122531", "19784866 170 18261111876826127185", "20645477 70 18129937880547932559", "21524375 3 18270675505978405098", "22802520 49 18117275844444453781", "23114952 82 18340778030771390476", "23227448 37 17831300862984121820", "23402539 116 18262788700308314525", "23419403 2 17694834848147651502", "23557571 272 18186524293542380861", "23558518 356 18127433188406676296", "23559900 14 18042410136116160495", "238 59 18053347047097495093", "25 1 18130506417795097096", "2748010 2 18262819461128105419", "3323516 105 18271255957807357367", "495365 180 18127670661923168357", "5262128 65 17628653967502691919", "58051976 378 18410288125271899509", "5845 1 12470295183150544890", "6138700 20 18340489942515955174", "7364860 26 18264482884523566283", "81228 2 17332213894566392050", "81539 233 18411695495622939766", "84936 31 17917434193941527253" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39176, 10, -2 }, { 655, 10, -2 }, { 337, 10, -2 }, { 126, 10, -2 }, { 3, 10, 0 }, { 245, 10, -2 }, { -32, 10, -2 }, { -327, 10, -2 }, { 68, 10, -2 }, { -207, 10, -2 }, { -3, 10, -1 }, { -34, 10, -2 }, { 1, 10, -1 }, { 118, 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 { 811101, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2239, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 46, 39, 3, 7, 61, 45, 4, 12, 41, 27, 32, 9, 47, 40, 48, 20, 11, 13, 37, 55, 25, 54, 16, 14, 35, 15, 18, 10, 36, 2, 50, 28, 59, 60, 21, 43, 49, 58, 8, 33, 57, 22, 5, 24, 51, 56, 23, 26, 52, 34, 6, 31, 17, 19, 53, 29, 30, 38, 44, 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 { "20", "1 -0.18", "10 0.57", "14 0.12", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "24 0.37", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "5 -0.73", "6 0.36", "7 0.36", "9 0.57" } }, { 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 { 38, 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 { "7", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 8 12 13 hydrophobe", "6 14 16 17 18 19 20 rings", "6 4 5 6 7 9 10 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }