PC-Compounds ::= { { id { id cid 70569011 }, 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 { f, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29 }, aid2 { 12, 21, 27, 13, 51, 17, 53, 23, 28, 57, 30, 10, 13, 15, 20, 11, 14, 31, 12, 19, 32, 17, 18, 16, 23, 16, 33, 34, 17, 35, 36, 24, 37, 38, 22, 25, 26, 21, 39, 40, 41, 42, 43, 22, 44, 27, 28, 45, 46, 47, 48, 49, 50, 29, 52, 30, 54, 55, 30, 56 }, order { single, single, single, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 14, bottom 11, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 12, bottom 19, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 17, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 9, bottom 16, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 13, top 14, bottom 24, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 12, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 12, top 22, bottom 25, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 19, bottom 22, below 44, 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 { { 10326, 10, -4 }, { 3281, 10, -3 }, { 49782, 10, -4 }, { -33757, 10, -4 }, { 3495, 10, -4 }, { -5576, 10, -3 }, { -61103, 10, -4 }, { 59141, 10, -4 }, { -2127, 10, -3 }, { -11409, 10, -4 }, { 241, 10, -3 }, { 8796, 10, -4 }, { -3399, 10, -3 }, { -19276, 10, -4 }, { -15307, 10, -4 }, { -34031, 10, -4 }, { -1177, 10, -4 }, { 23365, 10, -4 }, { 11494, 10, -4 }, { -23792, 10, -4 }, { 2544, 10, -3 }, { 31467, 10, -4 }, { -46701, 10, -4 }, { -39951, 10, -4 }, { 2309, 10, -3 }, { 3029, 10, -3 }, { 42875, 10, -4 }, { -47691, 10, -4 }, { 41664, 10, -4 }, { 48769, 10, -4 }, { -9701, 10, -4 }, { 1216, 10, -4 }, { -1828, 10, -3 }, { -1565, 10, -3 }, { -1475, 10, -3 }, { -21652, 10, -4 }, { -39696, 10, -4 }, { -1838, 10, -4 }, { 7221, 10, -4 }, { 122, 10, -2 }, { -2835, 10, -3 }, { -14633, 10, -4 }, { -30492, 10, -4 }, { 25088, 10, -4 }, { -50191, 10, -4 }, { -40249, 10, -4 }, { -34033, 10, -4 }, { 17822, 10, -4 }, { 33258, 10, -4 }, { 1819, 10, -3 }, { -27079, 10, -4 }, { 25955, 10, -4 }, { -2612, 10, -4 }, { -43996, 10, -4 }, { -41984, 10, -4 }, { 46039, 10, -4 }, { -61267, 10, -4 } }, y { { 4884, 10, -4 }, { -29261, 10, -4 }, { -1586, 10, -3 }, { -515, 10, -4 }, { 29189, 10, -4 }, { -357, 10, -3 }, { 21713, 10, -4 }, { 8005, 10, -4 }, { 1372, 10, -4 }, { -9784, 10, -4 }, { -8283, 10, -4 }, { 5452, 10, -4 }, { -3614, 10, -4 }, { -22673, 10, -4 }, { 14645, 10, -4 }, { -18934, 10, -4 }, { 17177, 10, -4 }, { 7152, 10, -4 }, { -20064, 10, -4 }, { 2104, 10, -4 }, { -18604, 10, -4 }, { -5403, 10, -4 }, { 2936, 10, -4 }, { -27473, 10, -4 }, { 8568, 10, -4 }, { 19768, 10, -4 }, { -4817, 10, -4 }, { 17876, 10, -4 }, { 20214, 10, -4 }, { 7799, 10, -4 }, { -9261, 10, -4 }, { -8525, 10, -4 }, { -25986, 10, -4 }, { -30809, 10, -4 }, { 14944, 10, -4 }, { 2312, 10, -3 }, { -2122, 10, -3 }, { 19107, 10, -4 }, { -29521, 10, -4 }, { -21022, 10, -4 }, { -7017, 10, -4 }, { 3747, 10, -4 }, { 10393, 10, -4 }, { -19344, 10, -4 }, { -24357, 10, -4 }, { -37999, 10, -4 }, { -26878, 10, -4 }, { 363, 10, -4 }, { 8771, 10, -4 }, { 17861, 10, -4 }, { -6024, 10, -4 }, { 29351, 10, -4 }, { 36339, 10, -4 }, { 23055, 10, -4 }, { 20996, 10, -4 }, { 29645, 10, -4 }, { 31417, 10, -4 } }, z { { 12057, 10, -4 }, { -3711, 10, -4 }, { 6592, 10, -4 }, { 17836, 10, -4 }, { 1835, 10, -4 }, { -5706, 10, -4 }, { 3897, 10, -4 }, { 14394, 10, -4 }, { -3463, 10, -4 }, { 621, 10, -4 }, { -5895, 10, -4 }, { -166, 10, -3 }, { 3953, 10, -4 }, { -1802, 10, -4 }, { 139, 10, -3 }, { 1193, 10, -4 }, { -4282, 10, -4 }, { -7678, 10, -4 }, { -2111, 10, -4 }, { -18778, 10, -4 }, { -8005, 10, -4 }, { -3909, 10, -4 }, { -517, 10, -4 }, { 12368, 10, -4 }, { -23083, 10, -4 }, { -2625, 10, -4 }, { 3114, 10, -4 }, { 1717, 10, -4 }, { 4386, 10, -4 }, { 787, 10, -3 }, { 11484, 10, -4 }, { -16776, 10, -4 }, { -12206, 10, -4 }, { 4573, 10, -4 }, { 12351, 10, -4 }, { -1402, 10, -4 }, { -793, 10, -3 }, { -15032, 10, -4 }, { -5654, 10, -4 }, { 8806, 10, -4 }, { -22747, 10, -4 }, { -24511, 10, -4 }, { -21279, 10, -4 }, { -1892, 10, -3 }, { 14654, 10, -4 }, { 9348, 10, -4 }, { 21557, 10, -4 }, { -28036, 10, -4 }, { -27218, 10, -4 }, { -26216, 10, -4 }, { 22223, 10, -4 }, { -5362, 10, -4 }, { -641, 10, -4 }, { -7165, 10, -4 }, { 10485, 10, -4 }, { 7451, 10, -4 }, { 4504, 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 "0434CC3300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 998722, 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 { 61001, 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 { "10366900 7 12247676084506124623", "10863032 1 18410022052269328567", "10906281 52 18260843626201381476", "11405975 8 18114186345376634139", "11578080 2 17274239765054865593", "12236239 1 17632854218216949559", "12403814 3 17748824146489559909", "12422481 6 18335416855261189672", "12553582 1 18267606717406527621", "12633257 1 17240762921127344774", "12788726 201 17274831211631376112", "13140716 1 18408887317240555834", "13224815 77 18339931501307283054", "13583140 156 17988641956044063323", "13782708 43 16443360801218755601", "14223421 5 18341612560698102950", "14790565 3 17905334275254318108", "15142383 8 16733256859507346517", "15196674 1 18410294743579015367", "15238133 3 18336274457230620613", "15788980 27 16877938373465138669", "17349148 13 18410567396740197556", "17980427 23 18041276694616044044", "1813 80 17168143434214805068", "20511986 3 18059841853555273307", "20715895 44 18265895766040489525", "21279426 13 18266740178233263685", "21421861 104 18114734924670488762", "21452121 103 18341328920735985146", "21859007 373 17533484648135050957", "22182313 1 18115298956528205916", "23559900 14 18339928112942343302", "3004659 81 18186525401622448084", "335352 9 18410576141272552503", "34797466 226 15625944308332989752", "34934 24 18342453738089666127", "350125 39 18410294684209135140", "3633792 109 18338506436397813309", "3680242 22 18261954042228779154", "392239 28 18341612654976244346", "4073 2 18260833730048274634", "4340502 62 18343584048859193989", "460360 51 18338255807227090113", "5104073 3 18408606971845337643", "59755656 215 18411422778754582422", "6004065 56 18129083671819787917", "633830 44 16732990863698031381", "9709674 26 18340492170575197543" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56622, 10, -2 }, { 1168, 10, -2 }, { 283, 10, -2 }, { 128, 10, -2 }, { 195, 10, -2 }, { 57, 10, -2 }, { -31, 10, -2 }, { -179, 10, -2 }, { 341, 10, -2 }, { 56, 10, -2 }, { 25, 10, -2 }, { -32, 10, -2 }, { -9, 10, -2 }, { 54, 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 { 1237436, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3078, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, 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 { "25", "1 -0.34", "12 0.34", "13 0.34", "17 0.28", "18 0.28", "2 -0.34", "21 0.48", "22 -0.28", "23 0.45", "26 -0.29", "27 0.16", "28 0.34", "29 -0.14", "3 -0.15", "30 0.54", "4 -0.68", "5 -0.68", "51 0.4", "52 0.15", "53 0.4", "56 0.15", "57 0.4", "6 -0.57", "7 -0.68", "8 -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 { 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 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "5 9 10 13 14 16 rings", "6 11 12 18 19 21 22 rings", "6 18 22 26 27 29 30 rings", "6 9 10 11 12 15 17 rings" } } }, count { heavy-atom 30, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }