PC-Compounds ::= { { id { id cid 6741 }, 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 }, element { 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 10, 48, 12, 49, 20, 25, 57, 27, 7, 10, 11, 18, 8, 13, 28, 9, 16, 29, 12, 14, 30, 15, 20, 12, 31, 32, 33, 15, 34, 35, 19, 21, 22, 36, 37, 17, 38, 39, 19, 23, 40, 41, 42, 43, 24, 25, 44, 45, 46, 26, 47, 50, 51, 52, 27, 53, 54, 55, 27, 56 }, order { single, single, single, single, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 13, bottom 8, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 14, bottom 12, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 6, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 9, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 9, top 19, bottom 21, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 16, top 19, bottom 23, below 40, 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 }, conformers { { x { { 31525, 10, -4 }, { 1145, 10, -4 }, { 52478, 10, -4 }, { 62265, 10, -4 }, { -58974, 10, -4 }, { 20238, 10, -4 }, { 10057, 10, -4 }, { -3642, 10, -4 }, { -9714, 10, -4 }, { 32606, 10, -4 }, { 14427, 10, -4 }, { 281, 10, -4 }, { 17821, 10, -4 }, { -24352, 10, -4 }, { 32244, 10, -4 }, { -12973, 10, -4 }, { -27168, 10, -4 }, { 23495, 10, -4 }, { -3269, 10, -3 }, { 45642, 10, -4 }, { -25097, 10, -4 }, { -30163, 10, -4 }, { -35528, 10, -4 }, { -43775, 10, -4 }, { 49817, 10, -4 }, { -4117, 10, -3 }, { -48795, 10, -4 }, { 8214, 10, -4 }, { -2443, 10, -4 }, { -10726, 10, -4 }, { 13798, 10, -4 }, { 21115, 10, -4 }, { -3378, 10, -4 }, { 13819, 10, -4 }, { 17569, 10, -4 }, { 39149, 10, -4 }, { 34701, 10, -4 }, { -8787, 10, -4 }, { -13382, 10, -4 }, { -26622, 10, -4 }, { 29018, 10, -4 }, { 14754, 10, -4 }, { 29731, 10, -4 }, { -2178, 10, -3 }, { -35445, 10, -4 }, { -19171, 10, -4 }, { -25094, 10, -4 }, { 38147, 10, -4 }, { -301, 10, -4 }, { -3095, 10, -3 }, { -45634, 10, -4 }, { -3631, 10, -3 }, { -49591, 10, -4 }, { 4244, 10, -3 }, { 50942, 10, -4 }, { -44785, 10, -4 }, { 68954, 10, -4 } }, y { { 1126, 10, -4 }, { -18609, 10, -4 }, { 4341, 10, -4 }, { -18372, 10, -4 }, { -9921, 10, -4 }, { 136, 10, -4 }, { 10881, 10, -4 }, { 9536, 10, -4 }, { -4447, 10, -4 }, { 4863, 10, -4 }, { -13606, 10, -4 }, { -16066, 10, -4 }, { 23938, 10, -4 }, { -6224, 10, -4 }, { 20272, 10, -4 }, { 20967, 10, -4 }, { 19469, 10, -4 }, { 638, 10, -4 }, { 5821, 10, -4 }, { -1055, 10, -4 }, { -6814, 10, -4 }, { -19404, 10, -4 }, { 31678, 10, -4 }, { 4385, 10, -4 }, { -13932, 10, -4 }, { -20739, 10, -4 }, { -8862, 10, -4 }, { 9708, 10, -4 }, { 10391, 10, -4 }, { -4484, 10, -4 }, { -14509, 10, -4 }, { -21552, 10, -4 }, { -25318, 10, -4 }, { 31873, 10, -4 }, { 27558, 10, -4 }, { 24273, 10, -4 }, { 25074, 10, -4 }, { 30536, 10, -4 }, { 21413, 10, -4 }, { 19797, 10, -4 }, { -8316, 10, -4 }, { 1496, 10, -4 }, { 9255, 10, -4 }, { -16455, 10, -4 }, { -5544, 10, -4 }, { 994, 10, -4 }, { -28558, 10, -4 }, { 6116, 10, -4 }, { -10379, 10, -4 }, { 40891, 10, -4 }, { 31127, 10, -4 }, { 32615, 10, -4 }, { 12838, 10, -4 }, { -21726, 10, -4 }, { -12537, 10, -4 }, { -30489, 10, -4 }, { -11783, 10, -4 } }, z { { 19964, 10, -4 }, { -17648, 10, -4 }, { -6874, 10, -4 }, { 3625, 10, -4 }, { 16932, 10, -4 }, { -1866, 10, -4 }, { 2551, 10, -4 }, { -4276, 10, -4 }, { -67, 10, -3 }, { 6258, 10, -4 }, { 2013, 10, -4 }, { -3698, 10, -4 }, { 1036, 10, -4 }, { -6345, 10, -4 }, { 5102, 10, -4 }, { 95, 10, -4 }, { -5541, 10, -4 }, { -17052, 10, -4 }, { -1517, 10, -4 }, { 1813, 10, -4 }, { -2178, 10, -3 }, { -1417, 10, -4 }, { -1454, 10, -4 }, { 5959, 10, -4 }, { 8592, 10, -4 }, { 6025, 10, -4 }, { 10171, 10, -4 }, { 1336, 10, -3 }, { -15116, 10, -4 }, { 10321, 10, -4 }, { 12925, 10, -4 }, { -1484, 10, -4 }, { 875, 10, -4 }, { 743, 10, -3 }, { -9305, 10, -4 }, { -2397, 10, -4 }, { 14644, 10, -4 }, { -327, 10, -3 }, { 11066, 10, -4 }, { -16495, 10, -4 }, { -20128, 10, -4 }, { -23477, 10, -4 }, { -1967, 10, -3 }, { -25788, 10, -4 }, { -25237, 10, -4 }, { -26635, 10, -4 }, { -4395, 10, -4 }, { 25048, 10, -4 }, { -22533, 10, -4 }, { -523, 10, -3 }, { -5642, 10, -4 }, { 9434, 10, -4 }, { 9447, 10, -4 }, { 662, 10, -3 }, { 1937, 10, -3 }, { 9073, 10, -4 }, { 616, 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 "00001A5500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 928122, 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 { 61004, 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 { "10319926 262 18339067208227517184", "12035758 1 17917423212570084954", "12107183 9 17683795515291713000", "12236239 1 17748830704767619916", "12403259 226 18339916125298301425", "12403259 415 18131627898539502856", "12403814 3 18272649086991193453", "12422481 6 18273221884761539411", "12553582 1 18337944688180503833", "12596602 18 17603308167340670056", "12633257 1 17346600823906439705", "13009979 54 18041287590589488068", "13073987 5 18334010588901341480", "13140716 1 18196938983855366345", "13224815 77 18340762736561589141", "13583140 156 17678432312129933781", "13675066 3 18130782382407784344", "13726171 33 18196681599135123524", "14178342 30 18337115544981615237", "14223421 5 18411143502737674085", "14341114 176 18333453165869067218", "14420673 8 18265895744555266098", "14955137 171 18343590641818817640", "15196674 1 18410289212125459176", "15209289 33 18259983790290262307", "15685185 35 16957059407085916236", "15788980 27 18408036303919879366", "16945 1 18410283739967592871", "17349148 13 17917428752539650934", "17492 89 18336541728607811498", "17844677 252 18407764733338421200", "1813 80 17385725859007751805", "18927931 339 18411418397381668247", "19591789 44 18411133662656375478", "200 152 13190334699758575139", "20261772 1 18272088344060215955", "20739085 24 18337963414291006253", "20775438 99 11895025511958994697", "21033648 29 17702924977474018312", "21267235 1 18409173186686014266", "22182313 1 17987809492281418007", "22950370 63 18333733524570992712", "23402539 116 18059278882538550476", "23522609 53 18120127010770674116", "23559900 14 18338791217544182744", "312423 11 17967821569158341445", "335352 9 18339637845761246717", "350125 39 18410860979188004625", "392239 28 18263097629460066235", "4340502 62 14908191875438481527", "460360 51 17984155772467074698", "465052 167 18335429001128243482", "5104073 3 18411410692653490320", "5265222 85 18271812358969679494", "57724786 102 16343131554508324288", "59755656 215 18334574603521738671", "7097593 13 17825654565658403323" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5263, 10, -1 }, { 1141, 10, -2 }, { 267, 10, -2 }, { 137, 10, -2 }, { 465, 10, -2 }, { 12, 10, -1 }, { -3, 10, -1 }, { -367, 10, -2 }, { 406, 10, -2 }, { -134, 10, -2 }, { 3, 10, -2 }, { -37, 10, -2 }, { -43, 10, -2 }, { 38, 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 { 1135632, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2848, 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 "2010.05.05" }, value ivec { 1, 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 { "22", "1 -0.68", "10 0.34", "12 0.28", "14 0.28", "17 0.14", "19 -0.28", "2 -0.68", "20 0.45", "22 -0.29", "24 -0.14", "25 0.34", "26 -0.14", "27 0.54", "3 -0.57", "4 -0.68", "47 0.15", "48 0.4", "49 0.4", "5 -0.57", "53 0.15", "56 0.15", "57 0.4" } }, { 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 { 34, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "5 6 7 10 13 15 rings", "6 14 19 22 24 26 27 rings", "6 6 7 8 9 11 12 rings", "6 8 9 14 16 17 19 rings" } } }, count { heavy-atom 27, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }