PC-Compounds ::= { { id { id cid 7562609 }, 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 }, element { o, n, n, n, c, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24 }, aid2 { 8, 5, 11, 12, 6, 9, 8, 10, 30, 6, 7, 25, 8, 13, 14, 10, 19, 20, 15, 26, 16, 27, 17, 28, 18, 29, 21, 31, 21, 32, 22, 33, 22, 34, 23, 35, 24, 36, 37, 38, 24, 39, 40 }, order { double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 25, 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 }, conformers { { x { { 146, 10, -4 }, { 12701, 10, -4 }, { -11614, 10, -4 }, { -21368, 10, -4 }, { 10889, 10, -4 }, { -3581, 10, -4 }, { 20846, 10, -4 }, { -8058, 10, -4 }, { -25095, 10, -4 }, { -30095, 10, -4 }, { 15713, 10, -4 }, { 11205, 10, -4 }, { 33082, 10, -4 }, { 1756, 10, -3 }, { 1747, 10, -3 }, { 12837, 10, -4 }, { 4228, 10, -3 }, { 26757, 10, -4 }, { -33829, 10, -4 }, { -4354, 10, -3 }, { 16006, 10, -4 }, { 39116, 10, -4 }, { -47291, 10, -4 }, { -52137, 10, -4 }, { 12463, 10, -4 }, { 16727, 10, -4 }, { 8696, 10, -4 }, { 35649, 10, -4 }, { 8005, 10, -4 }, { -25017, 10, -4 }, { 19936, 10, -4 }, { 11654, 10, -4 }, { 51905, 10, -4 }, { 24291, 10, -4 }, { -30195, 10, -4 }, { -47391, 10, -4 }, { 17328, 10, -4 }, { 46276, 10, -4 }, { -53996, 10, -4 }, { -62611, 10, -4 } }, y { { 24454, 10, -4 }, { -1468, 10, -3 }, { -5676, 10, -4 }, { 19603, 10, -4 }, { -418, 10, -4 }, { 3026, 10, -4 }, { 8617, 10, -4 }, { 16823, 10, -4 }, { -2268, 10, -4 }, { 10254, 10, -4 }, { -23292, 10, -4 }, { -17985, 10, -4 }, { 11066, 10, -4 }, { 14283, 10, -4 }, { -36679, 10, -4 }, { -31235, 10, -4 }, { 19406, 10, -4 }, { 22624, 10, -4 }, { -11612, 10, -4 }, { 135, 10, -2 }, { -40647, 10, -4 }, { 25185, 10, -4 }, { -8445, 10, -4 }, { 4096, 10, -4 }, { 427, 10, -4 }, { -19634, 10, -4 }, { -10435, 10, -4 }, { 6595, 10, -4 }, { 1254, 10, -3 }, { 28704, 10, -4 }, { -43919, 10, -4 }, { -34206, 10, -4 }, { 21396, 10, -4 }, { 27138, 10, -4 }, { -21432, 10, -4 }, { 23251, 10, -4 }, { -51074, 10, -4 }, { 3168, 10, -3 }, { -15769, 10, -4 }, { 6534, 10, -4 } }, z { { -14932, 10, -4 }, { -4118, 10, -4 }, { -516, 10, -4 }, { -7967, 10, -4 }, { -7856, 10, -4 }, { -5769, 10, -4 }, { -974, 10, -4 }, { -10041, 10, -4 }, { 1348, 10, -4 }, { -2303, 10, -4 }, { -13767, 10, -4 }, { 8657, 10, -4 }, { -6997, 10, -4 }, { 11235, 10, -4 }, { -10565, 10, -4 }, { 12439, 10, -4 }, { -638, 10, -4 }, { 17593, 10, -4 }, { 7005, 10, -4 }, { -39, 10, -3 }, { 2691, 10, -4 }, { 11656, 10, -4 }, { 8951, 10, -4 }, { 5256, 10, -4 }, { -18705, 10, -4 }, { -23909, 10, -4 }, { 15981, 10, -4 }, { -16557, 10, -4 }, { 16085, 10, -4 }, { -10618, 10, -4 }, { -18257, 10, -4 }, { 22804, 10, -4 }, { -5258, 10, -4 }, { 27159, 10, -4 }, { 9937, 10, -4 }, { -3244, 10, -4 }, { 5425, 10, -4 }, { 16605, 10, -4 }, { 13352, 10, -4 }, { 678, 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 "0073657100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 803097, 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 { 35554, 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 17762030530980102778", "10165383 225 18270124633747787960", "10366900 7 18342734157011149065", "10906281 52 17822871878128167933", "1100329 8 17328293062077976327", "11578080 2 16662320681567710606", "12788726 201 16682032537073145722", "12839892 36 18262796414380821171", "13140716 1 18410285947829202930", "13149001 5 17469016892231120604", "13533116 47 18342177705722664921", "13540713 4 18115024075012252357", "13681431 1 17983004549617723230", "13757389 114 17976834395242383244", "13878862 14 18124018041515699309", "14178342 30 18264211477503922835", "14223421 5 18336263436222868693", "14787075 74 17700129099930567673", "14790565 3 18118415161344696844", "14863182 85 18188788243734020719", "15338160 23 17189518202316144696", "15420108 30 18270950340761979603", "15475509 84 17767979640416594049", "15927050 60 18269554004915210974", "18681886 176 17970080039462777108", "19591789 44 18410571812436303534", "19784866 170 18334296495851986141", "20028762 73 17980769556090844823", "20567600 347 18335984254674447746", "20775438 99 17683761534074956991", "21033648 29 18128250297297592960", "21120745 212 17263863390641051286", "21731228 192 18268701899912900184", "21796203 349 17908451085444179955", "22182313 1 17968935280707471733", "22224240 67 18268989959048374697", "22956985 138 18041550326866921354", "23419403 2 17170644750032946246", "23559900 14 18187650137582643037", "2748010 2 18115866309218705245", "31174 14 18268425737699997351", "350125 39 18408323272634625636", "3729539 64 18199771193091910174", "427121 178 18340490079221185624", "458136 41 18413109467776765220", "495365 180 18200295633799056957", "5104073 3 18336838481579558905", "5265222 85 18193006022764026492", "58807428 26 18338506555944383728", "5895379 119 16340625539506272737", "59755656 215 18336268959677321110", "59755656 520 18268984470459926484", "633830 44 17917146212216476372", "6442390 28 18268148832642342464", "7288768 16 17341789464066097944", "7364860 26 18341049597390502126", "7808743 9 17834393802241747680", "81228 2 17474645722198554966" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4731, 10, -1 }, { 811, 10, -2 }, { 429, 10, -2 }, { 136, 10, -2 }, { 88, 10, -1 }, { 451, 10, -2 }, { 11, 10, -2 }, { -456, 10, -2 }, { 22, 10, -1 }, { -464, 10, -2 }, { 14, 10, -2 }, { -69, 10, -2 }, { -14, 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 { 1056844, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2479, 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 "2012.02.08" }, value ivec { 1, 9, 8, 11, 4, 7, 10, 12, 2, 6, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 0.12", "11 0.21", "12 0.21", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.21", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.63", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "5 0.69", "6 0.39", "7 -0.14", "8 0.63", "9 0.18" } }, { 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 { 3, 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 { "7", "1 1 acceptor", "1 3 acceptor", "1 4 donor", "6 2 11 12 15 16 21 rings", "6 3 4 6 8 9 10 rings", "6 7 13 14 17 18 22 rings", "6 9 10 19 20 23 24 rings" } } }, count { heavy-atom 24, 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 4 } } }