PC-Compounds ::= { { id { id cid 6453891 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 5, 11, 14, 43, 4, 5, 6, 23, 7, 9, 24, 12, 13, 8, 25, 26, 11, 14, 10, 27, 28, 10, 29, 16, 15, 30, 31, 32, 33, 34, 35, 18, 17, 36, 37, 38, 39, 18, 19, 40, 20, 41, 42, 21, 44, 45, 22, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 5, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 7, below 24, parity counterclockwise, 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 }, conformers { { x { { -2107, 10, -4 }, { 211, 10, -4 }, { -23836, 10, -4 }, { -17314, 10, -4 }, { -15283, 10, -4 }, { -3851, 10, -3 }, { -2696, 10, -4 }, { -46307, 10, -4 }, { -25587, 10, -4 }, { -38647, 10, -4 }, { 3836, 10, -4 }, { -21114, 10, -4 }, { -13782, 10, -4 }, { 4956, 10, -4 }, { 17354, 10, -4 }, { -46531, 10, -4 }, { 24645, 10, -4 }, { 18468, 10, -4 }, { 39061, 10, -4 }, { 48246, 10, -4 }, { 62973, 10, -4 }, { 71966, 10, -4 }, { -23777, 10, -4 }, { -17373, 10, -4 }, { -43398, 10, -4 }, { -39138, 10, -4 }, { -49113, 10, -4 }, { -55625, 10, -4 }, { -21202, 10, -4 }, { -22543, 10, -4 }, { -30674, 10, -4 }, { -14189, 10, -4 }, { -23468, 10, -4 }, { -8574, 10, -4 }, { -767, 10, -3 }, { 22188, 10, -4 }, { -5069, 10, -3 }, { -5479, 10, -3 }, { -40411, 10, -4 }, { 24284, 10, -4 }, { 41702, 10, -4 }, { 40813, 10, -4 }, { 7117, 10, -4 }, { 46746, 10, -4 }, { 45509, 10, -4 }, { 65876, 10, -4 }, { 64498, 10, -4 }, { 70906, 10, -4 }, { 6953, 10, -3 }, { 82448, 10, -4 } }, y { { -20012, 10, -4 }, { 26982, 10, -4 }, { -907, 10, -3 }, { 3358, 10, -4 }, { -21696, 10, -4 }, { -9916, 10, -4 }, { 3899, 10, -4 }, { 2325, 10, -4 }, { 15703, 10, -4 }, { 15281, 10, -4 }, { -7725, 10, -4 }, { -3385, 10, -3 }, { -25458, 10, -4 }, { 15606, 10, -4 }, { -7395, 10, -4 }, { 27725, 10, -4 }, { 4408, 10, -4 }, { 15887, 10, -4 }, { 4675, 10, -4 }, { 1122, 10, -4 }, { 1034, 10, -4 }, { -2885, 10, -4 }, { -7503, 10, -4 }, { 2251, 10, -4 }, { -189, 10, -2 }, { -10437, 10, -4 }, { 741, 10, -4 }, { 3078, 10, -4 }, { 25566, 10, -4 }, { -31599, 10, -4 }, { -37115, 10, -4 }, { -42345, 10, -4 }, { -27345, 10, -4 }, { -1772, 10, -3 }, { -34503, 10, -4 }, { -16476, 10, -4 }, { 27298, 10, -4 }, { 2873, 10, -3 }, { 3678, 10, -3 }, { 25002, 10, -4 }, { 14594, 10, -4 }, { -2294, 10, -4 }, { 33823, 10, -4 }, { 8306, 10, -4 }, { -8743, 10, -4 }, { 10959, 10, -4 }, { -6022, 10, -4 }, { 4144, 10, -4 }, { -12918, 10, -4 }, { -2867, 10, -4 } }, z { { 4599, 10, -4 }, { -8183, 10, -4 }, { 1572, 10, -4 }, { -4965, 10, -4 }, { -105, 10, -3 }, { -2845, 10, -4 }, { -934, 10, -4 }, { 2106, 10, -4 }, { -2025, 10, -4 }, { 1196, 10, -4 }, { 3464, 10, -4 }, { 6382, 10, -4 }, { -15874, 10, -4 }, { -2332, 10, -4 }, { 7108, 10, -4 }, { 4095, 10, -4 }, { 6029, 10, -4 }, { 1212, 10, -4 }, { 9813, 10, -4 }, { -198, 10, -3 }, { 2115, 10, -4 }, { -9501, 10, -4 }, { 12494, 10, -4 }, { -15899, 10, -4 }, { 105, 10, -3 }, { -13787, 10, -4 }, { 12596, 10, -4 }, { -3624, 10, -4 }, { -2743, 10, -4 }, { 17014, 10, -4 }, { 2186, 10, -4 }, { 5967, 10, -4 }, { -206, 10, -2 }, { -21596, 10, -4 }, { -1693, 10, -3 }, { 10648, 10, -4 }, { 14214, 10, -4 }, { -3021, 10, -4 }, { 3396, 10, -4 }, { 18, 10, -4 }, { 13707, 10, -4 }, { 18114, 10, -4 }, { -8294, 10, -4 }, { -10141, 10, -4 }, { -5936, 10, -4 }, { 575, 10, -3 }, { 10364, 10, -4 }, { -17826, 10, -4 }, { -1314, 10, -3 }, { -6352, 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 "00627A8300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 582399, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35567, 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 { "10382601 240 18047760291330707377", "10411042 1 17977666738556520787", "10493431 412 18338516344380930377", "10967382 1 18408598146130395483", "1100329 8 18409167735639773440", "11524674 6 17346875637985214350", "11578080 2 17272280529575458259", "12011746 2 18336537279184924437", "12236239 1 17531247249583506940", "12390115 104 18270970042188254457", "12403814 3 17385435505869546477", "12553582 1 18188754137583092464", "12616971 3 17168133534800549120", "12643181 29 18342459206596215246", "12788726 201 17631452255203381304", "13140716 1 18048597316079803803", "13544592 145 18130233662087274734", "13583140 156 15983683662631071090", "13914758 101 14620525471542439112", "14790565 3 18193559969564311088", "15042514 8 18194120940060002931", "15196674 1 18337668616188158243", "15685185 35 16517967132399292012", "15927050 60 18411135797272011283", "1601671 61 18337108973528691112", "16945 1 18335708294889334483", "17492 89 17977947113715239170", "17804303 29 18339921618635014280", "19141452 34 18201718500650765606", "19591789 44 18121495743932912610", "200 152 9655571916029319481", "20681677 155 18410008832428491992", "20739085 24 17902244320845865025", "21033648 29 17845920896903822553", "21267235 1 18336550516300738171", "21279426 13 18198628726836855966", "21421861 104 17824249416048068050", "22182313 1 18200894914606879719", "23175994 123 17346320431672918760", "2334 1 17543909470164902711", "23402539 116 18343014493362382452", "23557571 272 18342462551926839118", "23558518 356 17972038299356249832", "23559900 14 18201151144498924144", "2748010 2 17903057955054783533", "293599 30 18339079289606867608", "3004659 81 18335141943970862570", "335352 9 18408601491894049679", "34934 24 18334572404577208322", "350125 39 18409166623949755073", "484989 97 18190451861505796615", "5104073 3 18337099181557028168", "5265222 85 18270689796120439990", "559249 180 18412260615146846646", "59755656 520 18342451513644714645", "6328613 192 18408889559741258436", "70251023 43 17767671025203948799", "7226269 152 18060140907780925288" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44101, 10, -2 }, { 118, 10, -1 }, { 303, 10, -2 }, { 94, 10, -2 }, { 2114, 10, -2 }, { 103, 10, -2 }, { 14, 10, -2 }, { -287, 10, -2 }, { 84, 10, -2 }, { -416, 10, -2 }, { 15, 10, -2 }, { 3, 10, -1 }, { 29, 10, -2 }, { -8, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 930727, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, 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 "2010.05.05" }, value ivec { 1, 5, 6, 2, 8, 7, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.36", "10 -0.28", "11 0.08", "14 0.08", "15 -0.15", "16 0.14", "17 -0.14", "18 -0.15", "19 0.14", "2 -0.53", "29 0.15", "36 0.15", "4 0.28", "40 0.15", "43 0.45", "5 0.28", "7 -0.14", "8 0.14", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 38, 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 { "7", "1 1 acceptor", "1 2 donor", "1 22 hydrophobe", "3 5 12 13 hydrophobe", "6 1 3 4 5 7 11 rings", "6 3 4 6 8 9 10 rings", "6 7 11 14 15 17 18 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }