PC-Compounds ::= { { id { id cid 10407491 }, 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 }, element { o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 27, 28, 28, 28 }, aid2 { 11, 16, 11, 26, 28, 9, 10, 13, 6, 7, 8, 11, 9, 29, 30, 10, 31, 32, 12, 33, 34, 35, 36, 37, 38, 14, 39, 40, 15, 41, 42, 17, 18, 19, 20, 23, 43, 44, 21, 45, 22, 46, 24, 47, 25, 48, 27, 49, 27, 50, 51, 52, 53, 26, 54, 26, 55, 56, 57, 58, 59 }, order { 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, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -20682, 10, -4 }, { -17065, 10, -4 }, { 7344, 10, -3 }, { 17055, 10, -4 }, { -11368, 10, -4 }, { 158, 10, -4 }, { -6685, 10, -4 }, { -22815, 10, -4 }, { 13268, 10, -4 }, { 6667, 10, -4 }, { -16648, 10, -4 }, { -34683, 10, -4 }, { 29877, 10, -4 }, { -46215, 10, -4 }, { 41465, 10, -4 }, { -25869, 10, -4 }, { -47279, 10, -4 }, { -55822, 10, -4 }, { 51742, 10, -4 }, { 41934, 10, -4 }, { -5795, 10, -3 }, { -66493, 10, -4 }, { -29878, 10, -4 }, { 62488, 10, -4 }, { 52679, 10, -4 }, { 62957, 10, -4 }, { -67557, 10, -4 }, { 73281, 10, -4 }, { -2353, 10, -4 }, { 1933, 10, -4 }, { -5583, 10, -4 }, { -13926, 10, -4 }, { -19686, 10, -4 }, { -25993, 10, -4 }, { 20973, 10, -4 }, { 12252, 10, -4 }, { 5506, 10, -4 }, { 9608, 10, -4 }, { -32143, 10, -4 }, { -38282, 10, -4 }, { 3001, 10, -3 }, { 3152, 10, -3 }, { -34609, 10, -4 }, { -18172, 10, -4 }, { -39847, 10, -4 }, { -55086, 10, -4 }, { 5151, 10, -3 }, { 34093, 10, -4 }, { -58777, 10, -4 }, { -73969, 10, -4 }, { -33901, 10, -4 }, { -3744, 10, -3 }, { -21277, 10, -4 }, { 70466, 10, -4 }, { 52424, 10, -4 }, { -75863, 10, -4 }, { 73721, 10, -4 }, { 64765, 10, -4 }, { 8235, 10, -3 } }, y { { 23448, 10, -4 }, { 2533, 10, -3 }, { -13486, 10, -4 }, { 3279, 10, -4 }, { 4684, 10, -4 }, { 3738, 10, -4 }, { -76, 10, -3 }, { -3803, 10, -4 }, { 9561, 10, -4 }, { 5222, 10, -4 }, { 19036, 10, -4 }, { -2976, 10, -4 }, { 8532, 10, -4 }, { -11351, 10, -4 }, { 2668, 10, -4 }, { 36781, 10, -4 }, { -2471, 10, -3 }, { -5745, 10, -4 }, { 1095, 10, -3 }, { -11042, 10, -4 }, { -32459, 10, -4 }, { -13494, 10, -4 }, { 40159, 10, -4 }, { 5521, 10, -4 }, { -1647, 10, -3 }, { -8189, 10, -4 }, { -2685, 10, -3 }, { -27576, 10, -4 }, { 8785, 10, -4 }, { -6796, 10, -4 }, { -11682, 10, -4 }, { 1339, 10, -4 }, { -14291, 10, -4 }, { -764, 10, -4 }, { 7848, 10, -4 }, { 20435, 10, -4 }, { 15864, 10, -4 }, { 166, 10, -4 }, { -6522, 10, -4 }, { 7301, 10, -4 }, { 19508, 10, -4 }, { 5761, 10, -4 }, { 37457, 10, -4 }, { 43778, 10, -4 }, { -29202, 10, -4 }, { 4644, 10, -4 }, { 21646, 10, -4 }, { -17687, 10, -4 }, { -42861, 10, -4 }, { -913, 10, -3 }, { 50308, 10, -4 }, { 33125, 10, -4 }, { 3934, 10, -3 }, { 1202, 10, -3 }, { -27195, 10, -4 }, { -32885, 10, -4 }, { -33153, 10, -4 }, { -30568, 10, -4 }, { -30058, 10, -4 } }, z { { -8429, 10, -4 }, { 14309, 10, -4 }, { -1334, 10, -3 }, { 10551, 10, -4 }, { 2626, 10, -4 }, { -7518, 10, -4 }, { 1623, 10, -3 }, { -228, 10, -3 }, { -2166, 10, -4 }, { 20741, 10, -4 }, { 3824, 10, -4 }, { 7249, 10, -4 }, { 1524, 10, -3 }, { 2343, 10, -4 }, { 7623, 10, -4 }, { -8763, 10, -4 }, { 6217, 10, -4 }, { -6074, 10, -4 }, { 311, 10, -3 }, { 5092, 10, -4 }, { 1673, 10, -4 }, { -10617, 10, -4 }, { -22965, 10, -4 }, { -3935, 10, -4 }, { -1952, 10, -4 }, { -6463, 10, -4 }, { -6743, 10, -4 }, { -15582, 10, -4 }, { -16927, 10, -4 }, { -10109, 10, -4 }, { 15742, 10, -4 }, { 24185, 10, -4 }, { -3286, 10, -4 }, { -12351, 10, -4 }, { -9777, 10, -4 }, { -1024, 10, -4 }, { 23137, 10, -4 }, { 30025, 10, -4 }, { 17295, 10, -4 }, { 8515, 10, -4 }, { 14912, 10, -4 }, { 25745, 10, -4 }, { -2188, 10, -4 }, { -5321, 10, -4 }, { 12751, 10, -4 }, { -9182, 10, -4 }, { 5017, 10, -4 }, { 8626, 10, -4 }, { 4681, 10, -4 }, { -17175, 10, -4 }, { -23587, 10, -4 }, { -26606, 10, -4 }, { -29693, 10, -4 }, { -7426, 10, -4 }, { -3546, 10, -4 }, { -10283, 10, -4 }, { -6166, 10, -4 }, { -21787, 10, -4 }, { -21192, 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 "009ECE4300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 752616, 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 { 30446, 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 { "10692045 39 10231220129103004108", "10906281 52 13767922377927980951", "11056379 131 18334011657947472733", "11315621 246 18335700525108704509", "11445158 3 17345749823376927665", "11497681 19 18342178916370614508", "117089 54 17630625427103310830", "12342043 65 18202561800040769608", "12717326 150 16915379883922757647", "12760667 363 18059857272662257787", "12788726 201 17894896413955754457", "13165053 103 16843320078129392774", "13533116 47 18130227163870282216", "13540713 4 18271224085093334016", "13540713 5 17242431842323798153", "13617811 41 18114456859422764614", "13673619 4 18202566206497834754", "13690498 29 18413106143588097022", "13782708 43 18131631200984192286", "13911987 19 15140963958695191682", "14068700 675 17968368039580743445", "14251764 30 18130505344211665179", "14347332 77 18336540543201800898", "14556957 393 17603877701574039157", "15021287 119 15195280950110215745", "15131766 46 15838990144160916921", "15183329 4 15357692011413885479", "15198563 99 18187076235848382605", "15705408 1 17535173773199568191", "16993089 31 17417545613936260518", "16994733 274 14201657751340306199", "18335252 98 18201157767153371456", "18643901 69 18341338820688551407", "20715895 44 11097846394128763682", "21424621 283 8934738707351804255", "21583282 1 17977387457833098740", "21682296 61 18131354137355736523", "22122407 14 13118008786002379326", "22224240 67 10159710114332247735", "22393880 68 18337952278115508466", "23522609 53 17629796540731515336", "23559900 14 18264204879985744217", "249057 25 16950548945112451160", "2838139 119 11025788833976093499", "2916195 48 8502384338551952267", "3004659 81 17968089884544953171", "4340502 62 10159712312343056417", "437815 12 18341608278694784659", "439807 62 18343587317852097902", "46194498 28 18340482366003832040", "465052 167 17561088033726375962", "497634 4 18271813405834391361", "5364581 5 9582643504614209574", "54039377 194 17632588124357325078", "563151 97 17241044288840604027", "5718773 13 18202286875406747198", "59755656 215 18335977640451653211", "59755656 520 18125722284306474873", "636775 8 17774455902086654318", "6608658 132 17168701912638565700", "7237137 82 17604415337364744101" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 55364, 10, -2 }, { 1972, 10, -2 }, { 383, 10, -2 }, { 161, 10, -2 }, { 1493, 10, -2 }, { 23, 10, -1 }, { 3, 10, -2 }, { -1971, 10, -2 }, { -863, 10, -2 }, { -552, 10, -2 }, { -216, 10, -2 }, { 46, 10, -2 }, { 69, 10, -2 }, { 272, 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 { 1163294, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3114, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 42, 30, 12, 19, 21, 39, 43, 51, 53, 10, 56, 65, 36, 28, 54, 64, 5, 34, 13, 23, 60, 25, 67, 61, 31, 9, 47, 20, 11, 69, 62, 55, 24, 68, 59, 70, 50, 27, 58, 71, 40, 15, 45, 57, 72, 49, 66, 14, 16, 38, 2, 52, 17, 4, 8, 48, 29, 44, 3, 18, 22, 46, 41, 63, 7, 37, 6, 35, 32, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.43", "10 0.27", "11 0.66", "12 0.14", "13 0.41", "14 -0.14", "15 -0.14", "16 0.28", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 0.28", "3 -0.36", "4 -0.81", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.06", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "9 0.27" } }, { 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 { 102, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "6 14 17 18 21 22 27 rings", "6 15 19 20 24 25 26 rings", "6 4 5 6 7 9 10 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }