PC-Compounds ::= { { id { id cid 24790407 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { br, cl, o, o, o, o, n, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 35, 35, 36 }, aid2 { 34, 33, 14, 15, 16, 19, 11, 13, 19, 14, 15, 18, 16, 19, 26, 11, 12, 14, 37, 16, 17, 13, 15, 38, 20, 39, 40, 41, 42, 21, 22, 43, 27, 28, 23, 44, 45, 24, 46, 47, 25, 48, 49, 25, 50, 51, 52, 53, 31, 32, 29, 54, 30, 55, 33, 56, 33, 57, 34, 58, 35, 59, 36, 36, 60, 61 }, order { single, single, double, double, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 14, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 16, bottom 10, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 15, bottom 13, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 12, bottom 20, below 39, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -55632, 10, -4 }, { 23411, 10, -4 }, { 7981, 10, -4 }, { 37526, 10, -4 }, { -19143, 10, -4 }, { -2143, 10, -3 }, { -6899, 10, -4 }, { 24947, 10, -4 }, { -24832, 10, -4 }, { 774, 10, -3 }, { -6893, 10, -4 }, { 15414, 10, -4 }, { 5446, 10, -4 }, { 13091, 10, -4 }, { 27552, 10, -4 }, { -17501, 10, -4 }, { -12243, 10, -4 }, { 33827, 10, -4 }, { -1836, 10, -3 }, { 9949, 10, -4 }, { 26725, 10, -4 }, { 39291, 10, -4 }, { 3573, 10, -3 }, { 48289, 10, -4 }, { 41197, 10, -4 }, { -36725, 10, -4 }, { 17156, 10, -4 }, { 691, 10, -3 }, { 21323, 10, -4 }, { 11075, 10, -4 }, { -39823, 10, -4 }, { -45224, 10, -4 }, { 18281, 10, -4 }, { -5142, 10, -3 }, { -56821, 10, -4 }, { -59919, 10, -4 }, { 10468, 10, -4 }, { 18548, 10, -4 }, { 3235, 10, -4 }, { -6149, 10, -4 }, { -12309, 10, -4 }, { -22518, 10, -4 }, { 42338, 10, -4 }, { 23628, 10, -4 }, { 17588, 10, -4 }, { 31154, 10, -4 }, { 44941, 10, -4 }, { 44085, 10, -4 }, { 30133, 10, -4 }, { 51486, 10, -4 }, { 57366, 10, -4 }, { 4814, 10, -3 }, { 32951, 10, -4 }, { 19606, 10, -4 }, { 1691, 10, -4 }, { 26937, 10, -4 }, { 8718, 10, -4 }, { -33192, 10, -4 }, { -43306, 10, -4 }, { -6348, 10, -3 }, { -69004, 10, -4 } }, y { { 17947, 10, -4 }, { 51295, 10, -4 }, { -26056, 10, -4 }, { 5204, 10, -4 }, { -27235, 10, -4 }, { 19167, 10, -4 }, { 3569, 10, -4 }, { -11051, 10, -4 }, { -4317, 10, -4 }, { -14084, 10, -4 }, { -10291, 10, -4 }, { -1027, 10, -4 }, { 10622, 10, -4 }, { -17913, 10, -4 }, { -1758, 10, -4 }, { -15322, 10, -4 }, { -1208, 10, -3 }, { -13148, 10, -4 }, { 7563, 10, -4 }, { 20843, 10, -4 }, { -9926, 10, -4 }, { -27449, 10, -4 }, { -12566, 10, -4 }, { -30052, 10, -4 }, { -26813, 10, -4 }, { -5146, 10, -4 }, { 32068, 10, -4 }, { 19033, 10, -4 }, { 41482, 10, -4 }, { 28448, 10, -4 }, { 5008, 10, -4 }, { -16126, 10, -4 }, { 39672, 10, -4 }, { 4183, 10, -4 }, { -1695, 10, -3 }, { -6795, 10, -4 }, { -22209, 10, -4 }, { -1022, 10, -4 }, { 15814, 10, -4 }, { -6675, 10, -4 }, { -22677, 10, -4 }, { -838, 10, -3 }, { -6285, 10, -4 }, { 58, 10, -3 }, { -15839, 10, -4 }, { -34795, 10, -4 }, { -29261, 10, -4 }, { -5456, 10, -4 }, { -10803, 10, -4 }, { -40534, 10, -4 }, { -23951, 10, -4 }, { -28141, 10, -4 }, { -33885, 10, -4 }, { 33566, 10, -4 }, { 10225, 10, -4 }, { 50176, 10, -4 }, { 26858, 10, -4 }, { 13471, 10, -4 }, { -24056, 10, -4 }, { -25461, 10, -4 }, { -7582, 10, -4 } }, z { { -30456, 10, -4 }, { -20333, 10, -4 }, { -1478, 10, -4 }, { 15487, 10, -4 }, { 8706, 10, -4 }, { 775, 10, -3 }, { 16923, 10, -4 }, { 431, 10, -3 }, { 644, 10, -3 }, { 19693, 10, -4 }, { 20721, 10, -4 }, { 23142, 10, -4 }, { 203, 10, -2 }, { 6068, 10, -4 }, { 14181, 10, -4 }, { 1101, 10, -3 }, { 35001, 10, -4 }, { -687, 10, -3 }, { 10123, 10, -4 }, { 10096, 10, -4 }, { -2004, 10, -3 }, { -684, 10, -3 }, { -3208, 10, -3 }, { -18893, 10, -4 }, { -3201, 10, -3 }, { -1454, 10, -4 }, { 14177, 10, -4 }, { -3397, 10, -4 }, { 4766, 10, -4 }, { -12808, 10, -4 }, { -10501, 10, -4 }, { -112, 10, -4 }, { -8727, 10, -4 }, { -18207, 10, -4 }, { -7819, 10, -4 }, { -16867, 10, -4 }, { 26542, 10, -4 }, { 3364, 10, -3 }, { 29718, 10, -4 }, { 42328, 10, -4 }, { 37786, 10, -4 }, { 35995, 10, -4 }, { -5875, 10, -4 }, { -2014, 10, -3 }, { -2127, 10, -3 }, { -6946, 10, -4 }, { 2387, 10, -4 }, { -32006, 10, -4 }, { -41336, 10, -4 }, { -18917, 10, -4 }, { -1805, 10, -3 }, { -40383, 10, -4 }, { -33537, 10, -4 }, { 24657, 10, -4 }, { -7008, 10, -4 }, { 8089, 10, -4 }, { -23299, 10, -4 }, { -11998, 10, -4 }, { 7047, 10, -4 }, { -6724, 10, -4 }, { -22782, 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 "017A458700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1106912, 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 { 56525, 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 { "10556698 54 17968923233282217173", "10930396 42 18047154602737999202", "11115154 58 17988357071380986329", "11445158 3 17835849422160400395", "11477941 20 17690327809121169198", "11763715 3 16987463974104128576", "11966995 178 18191844775482612429", "12160290 23 17617118910181286624", "12788726 201 17684384853730233904", "131258 38 15910184483968296838", "13149001 5 18187659014926635659", "133893 2 18056224537625080818", "14537116 161 18046326562971353885", "14863182 85 17489015089232700418", "15064981 113 17904779013334945172", "15219462 58 16736083914741086498", "15336146 87 17676752212262803837", "15775530 1 17898590914189290667", "15799311 1 16915090966749073159", "17909252 39 18201717405265443113", "20764821 26 15575530515321406471", "20775438 99 18125709339116951743", "20775530 9 17059784295117508871", "21857420 4 17827328034935137285", "22149856 69 18193832864298729739", "22182313 1 17752501007693357515", "23559900 14 18342447150068945223", "238 59 18266749162756246432", "24893989 43 16899827305034047021", "26353 1 18267887007357451308", "3388396 114 18048351953589214436", "35225 105 11180514395612474916", "376196 1 17904178675305427473", "4017518 198 17771349949432029516", "4066623 53 18119798132713911572", "4353968 344 18050859819575159070", "44802255 64 17181392811582039340", "46194498 28 18337945809678729687", "469060 322 17914074013872940134", "484985 159 15905748800991106398", "5081480 168 18335718134464185333", "508180 173 18041843904960894045", "513532 50 18263350533707616661", "5223283 242 18269269063714542229", "70251023 43 18270978902758293195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71025, 10, -2 }, { 104, 10, -1 }, { 503, 10, -2 }, { 346, 10, -2 }, { 149, 10, -1 }, { 678, 10, -2 }, { 91, 10, -2 }, { -484, 10, -2 }, { 108, 10, -1 }, { -594, 10, -2 }, { 229, 10, -2 }, { -136, 10, -2 }, { -97, 10, -2 }, { 332, 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 { 1555447, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3941, 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, 4, 12, 7, 14, 15, 10, 8, 9, 5, 11, 13, 6, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.11", "10 0.06", "11 0.36", "12 0.06", "13 0.44", "14 0.57", "15 0.57", "16 0.57", "18 0.3", "19 0.69", "2 -0.18", "20 -0.14", "26 0.12", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.18", "34 0.11", "35 -0.15", "36 -0.15", "4 -0.57", "5 -0.57", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "7 -0.66", "8 -0.42", "9 -0.24" } }, { 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 { 48, 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 { "11", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 10 11 12 13 rings", "5 7 9 11 16 19 rings", "5 8 10 12 14 15 rings", "6 18 21 22 23 24 25 rings", "6 20 27 28 29 30 33 rings", "6 26 31 32 34 35 36 rings" } } }, count { heavy-atom 36, 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 4 } } }