PC-Compounds ::= { { id { id cid 5490064 }, 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, 46, 47, 48, 49 }, element { o, o, o, o, o, o, o, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 30, 30 }, aid2 { 14, 15, 15, 17, 12, 38, 13, 39, 16, 40, 18, 21, 19, 23, 46, 28, 47, 29, 48, 31, 49, 13, 14, 32, 15, 33, 16, 34, 35, 36, 37, 18, 19, 22, 20, 21, 23, 24, 25, 26, 27, 28, 41, 29, 42, 30, 43, 28, 44, 31, 31, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single } }, stereo { tetrahedral { center 12, above 3, top 14, bottom 13, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 15, bottom 12, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 16, bottom 12, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 13, below 35, 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, 46, 47, 48, 49 }, conformers { { x { { 11573, 10, -4 }, { 8343, 10, -4 }, { 29779, 10, -4 }, { 37497, 10, -4 }, { 16303, 10, -4 }, { -17016, 10, -4 }, { -15168, 10, -4 }, { -40929, 10, -4 }, { -6386, 10, -3 }, { 31836, 10, -4 }, { 38546, 10, -4 }, { 32259, 10, -4 }, { 30212, 10, -4 }, { 21564, 10, -4 }, { 1529, 10, -3 }, { 26922, 10, -4 }, { -3699, 10, -4 }, { -5013, 10, -4 }, { -1575, 10, -3 }, { -28434, 10, -4 }, { -28399, 10, -4 }, { 6404, 10, -4 }, { -40352, 10, -4 }, { -40307, 10, -4 }, { 13844, 10, -4 }, { 9779, 10, -4 }, { -52248, 10, -4 }, { -52227, 10, -4 }, { 24649, 10, -4 }, { 20584, 10, -4 }, { 28019, 10, -4 }, { 42334, 10, -4 }, { 33383, 10, -4 }, { 16513, 10, -4 }, { 13109, 10, -4 }, { 34891, 10, -4 }, { 30716, 10, -4 }, { 36475, 10, -4 }, { 35672, 10, -4 }, { 13137, 10, -4 }, { -40243, 10, -4 }, { 11261, 10, -4 }, { 4075, 10, -4 }, { -61568, 10, -4 }, { 23099, 10, -4 }, { -32113, 10, -4 }, { -6201, 10, -3 }, { 38919, 10, -4 }, { 3938, 10, -3 } }, y { { -26276, 10, -4 }, { -7556, 10, -4 }, { -25303, 10, -4 }, { -12351, 10, -4 }, { -51458, 10, -4 }, { 17238, 10, -4 }, { -22393, 10, -4 }, { -24572, 10, -4 }, { 15015, 10, -4 }, { 32613, 10, -4 }, { 46743, 10, -4 }, { -26298, 10, -4 }, { -12765, 10, -4 }, { -35087, 10, -4 }, { -12648, 10, -4 }, { -43642, 10, -4 }, { -1861, 10, -4 }, { 11134, 10, -4 }, { -10501, 10, -4 }, { -399, 10, -3 }, { 9603, 10, -4 }, { 20455, 10, -4 }, { -11271, 10, -4 }, { 16017, 10, -4 }, { 22188, 10, -4 }, { 27548, 10, -4 }, { -4835, 10, -4 }, { 8781, 10, -4 }, { 31008, 10, -4 }, { 36368, 10, -4 }, { 38098, 10, -4 }, { -30373, 10, -4 }, { -4409, 10, -4 }, { -41425, 10, -4 }, { -6939, 10, -4 }, { -50339, 10, -4 }, { -37499, 10, -4 }, { -1931, 10, -3 }, { -3766, 10, -4 }, { -57257, 10, -4 }, { 26628, 10, -4 }, { 16753, 10, -4 }, { 26305, 10, -4 }, { -1043, 10, -3 }, { 41827, 10, -4 }, { -2797, 10, -3 }, { 24394, 10, -4 }, { 39062, 10, -4 }, { 50735, 10, -4 } }, z { { -4545, 10, -4 }, { 9269, 10, -4 }, { 21372, 10, -4 }, { -11348, 10, -4 }, { -15674, 10, -4 }, { -781, 10, -4 }, { 8508, 10, -4 }, { 4591, 10, -4 }, { -8118, 10, -4 }, { -20933, 10, -4 }, { 2044, 10, -4 }, { 7361, 10, -4 }, { 857, 10, -4 }, { 919, 10, -4 }, { -2056, 10, -4 }, { -10476, 10, -4 }, { 5732, 10, -4 }, { 2501, 10, -4 }, { 568, 10, -3 }, { 2068, 10, -4 }, { -981, 10, -4 }, { 2347, 10, -4 }, { 1706, 10, -4 }, { -4407, 10, -4 }, { -9327, 10, -4 }, { 13877, 10, -4 }, { -1729, 10, -4 }, { -4778, 10, -4 }, { -9471, 10, -4 }, { 13734, 10, -4 }, { 2059, 10, -4 }, { 6038, 10, -4 }, { 7181, 10, -4 }, { 83, 10, -2 }, { -11159, 10, -4 }, { -71, 10, -2 }, { -18693, 10, -4 }, { 25088, 10, -4 }, { -15537, 10, -4 }, { -854, 10, -3 }, { -6774, 10, -4 }, { -18388, 10, -4 }, { 23051, 10, -4 }, { -2033, 10, -4 }, { 22788, 10, -4 }, { 6757, 10, -4 }, { -9911, 10, -4 }, { -19223, 10, -4 }, { 10875, 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 "0053C59000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 978889, 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 { 9144, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18409162247715242371", "10190108 129 17618517918553832563", "11045515 52 17974574593624933156", "11963148 33 17612867506438915835", "12422481 6 18044069428064637360", "12788726 201 17757558447691238434", "131258 43 17913512163626546598", "133893 2 18263381255535078889", "13540713 4 18186522121016533147", "138480 1 18339360760388564896", "140371 6 18341334370822715307", "14508225 48 17979917111912763703", "14725015 67 17405422201123904895", "14790565 3 18049440645218697416", "15081414 286 18268719311705446203", "15230672 131 18120089753216615744", "15420108 30 18123730201095807856", "15439362 3 18408599271201564485", "15664445 248 18271537390341050806", "15927050 60 17980478185872675292", "1813 80 18194960734450380769", "18681886 176 18413388727094261218", "20028762 73 17117488113195882671", "20600515 1 17760898802286122872", "20642791 239 18042991812279868964", "21033648 29 17839454841131748369", "21120745 212 17695366788980086252", "22393880 68 18269003153076924213", "23366157 5 18113894979006072273", "23557571 272 17907565940012906290", "23559900 14 18411131424888756707", "24771750 20 18263092148390680469", "255183 313 17259641750672674587", "3004659 81 17971758774305806078", "3298306 158 18196376037843939108", "38695281 34 18268425922562906592", "5265222 85 17759530258956720892", "59755656 215 18335698372950982636", "6669772 16 17984993836893747636", "81228 2 17834121844568783994", "9981440 41 18047187728971653785" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5734, 10, -1 }, { 933, 10, -2 }, { 663, 10, -2 }, { 128, 10, -2 }, { 1486, 10, -2 }, { 79, 10, -2 }, { -3, 10, -2 }, { -57, 10, -2 }, { -181, 10, -2 }, { -1076, 10, -2 }, { -11, 10, -1 }, { -122, 10, -2 }, { -6, 10, -2 }, { 56, 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 { 126986, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3055, 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, 50, 69, 52, 35, 59, 72, 51, 40, 16, 66, 46, 61, 68, 56, 63, 73, 54, 15, 62, 57, 25, 70, 71, 60, 47, 41, 43, 48, 55, 65, 8, 53, 23, 38, 45, 36, 67, 27, 19, 44, 3, 6, 64, 9, 30, 13, 11, 34, 4, 42, 37, 31, 10, 33, 14, 26, 24, 12, 5, 58, 18, 32, 49, 17, 22, 28, 20, 29, 39, 2, 7, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.56", "10 -0.53", "11 -0.53", "12 0.28", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.09", "18 0.05", "19 0.47", "2 -0.36", "20 0.09", "21 0.08", "22 0.03", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.08", "3 -0.68", "30 -0.15", "31 0.08", "38 0.4", "39 0.4", "4 -0.68", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.45", "47 0.45", "48 0.45", "49 0.45", "5 -0.68", "6 -0.16", "7 -0.57", "8 -0.53", "9 -0.53" } }, { 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 { 5, 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 { "18", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 12 13 14 15 rings", "6 20 21 23 24 27 28 rings", "6 22 25 26 29 30 31 rings", "6 6 17 18 19 20 21 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 162 } } }