PC-Compounds ::= { { id { id cid 49798928 }, 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 }, element { cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 22, 15, 21, 14, 7, 12, 13, 8, 14, 30, 13, 19, 8, 9, 27, 28, 29, 10, 11, 16, 31, 17, 32, 19, 33, 34, 15, 20, 22, 35, 22, 36, 20, 21, 23, 37, 38, 24, 25, 39, 26, 40, 26, 41, 42 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 27, parity any, 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 }, conformers { { x { { 76532, 10, -4 }, { -30233, 10, -4 }, { -8838, 10, -4 }, { 16641, 10, -4 }, { -3988, 10, -4 }, { 17892, 10, -4 }, { 18311, 10, -4 }, { 10183, 10, -4 }, { 33018, 10, -4 }, { 4009, 10, -3 }, { 39405, 10, -4 }, { 10744, 10, -4 }, { 20776, 10, -4 }, { -12996, 10, -4 }, { -26659, 10, -4 }, { 53546, 10, -4 }, { 52861, 10, -4 }, { -48648, 10, -4 }, { 11637, 10, -4 }, { -37558, 10, -4 }, { -4362, 10, -3 }, { 59933, 10, -4 }, { -62362, 10, -4 }, { -51338, 10, -4 }, { -70383, 10, -4 }, { -64945, 10, -4 }, { 13974, 10, -4 }, { 11759, 10, -4 }, { 12989, 10, -4 }, { -7664, 10, -4 }, { 35232, 10, -4 }, { 34258, 10, -4 }, { 6566, 10, -4 }, { 25768, 10, -4 }, { 58933, 10, -4 }, { 5772, 10, -3 }, { 8089, 10, -4 }, { -37575, 10, -4 }, { -6673, 10, -3 }, { -47049, 10, -4 }, { -81002, 10, -4 }, { -71411, 10, -4 } }, y { { 1779, 10, -3 }, { 10801, 10, -4 }, { -13716, 10, -4 }, { -13032, 10, -4 }, { 7698, 10, -4 }, { -34827, 10, -4 }, { 199, 10, -3 }, { 7283, 10, -4 }, { 5979, 10, -4 }, { 7739, 10, -4 }, { 7872, 10, -4 }, { -19183, 10, -4 }, { -22825, 10, -4 }, { -2921, 10, -4 }, { -108, 10, -3 }, { 1139, 10, -3 }, { 11523, 10, -4 }, { -2197, 10, -4 }, { -32626, 10, -4 }, { -9397, 10, -4 }, { 1015, 10, -3 }, { 13282, 10, -4 }, { -4743, 10, -4 }, { 20274, 10, -4 }, { 5251, 10, -4 }, { 17526, 10, -4 }, { 6321, 10, -4 }, { 1213, 10, -4 }, { 17621, 10, -4 }, { 16202, 10, -4 }, { 6281, 10, -4 }, { 6427, 10, -4 }, { -13691, 10, -4 }, { -20676, 10, -4 }, { 12722, 10, -4 }, { 12928, 10, -4 }, { -40831, 10, -4 }, { -19421, 10, -4 }, { -14235, 10, -4 }, { 2977, 10, -3 }, { 3408, 10, -4 }, { 2509, 10, -3 } }, z { { -357, 10, -4 }, { 661, 10, -4 }, { 14714, 10, -4 }, { -3911, 10, -4 }, { 7259, 10, -4 }, { 165, 10, -4 }, { -1936, 10, -4 }, { 10068, 10, -4 }, { -1537, 10, -4 }, { -13431, 10, -4 }, { 10719, 10, -4 }, { -14596, 10, -4 }, { 4686, 10, -4 }, { 9722, 10, -4 }, { 6196, 10, -4 }, { -1307, 10, -3 }, { 1108, 10, -3 }, { 2169, 10, -4 }, { -11851, 10, -4 }, { 7342, 10, -4 }, { -1806, 10, -4 }, { -813, 10, -4 }, { 41, 10, -3 }, { -7476, 10, -4 }, { -527, 10, -3 }, { -9136, 10, -4 }, { -11073, 10, -4 }, { 19052, 10, -4 }, { 12389, 10, -4 }, { 3085, 10, -4 }, { -23043, 10, -4 }, { 20166, 10, -4 }, { -22916, 10, -4 }, { 14033, 10, -4 }, { -22417, 10, -4 }, { 20702, 10, -4 }, { -17915, 10, -4 }, { 11396, 10, -4 }, { 3365, 10, -4 }, { -10446, 10, -4 }, { -6686, 10, -4 }, { -13516, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7DF1000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 472567, 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 { 40699, 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 { "10595046 47 18341610374733750957", "10693767 8 17418098655263129046", "10835480 77 18337105675558336365", "10906281 52 18115043947056024785", "11719270 70 18341325618070184658", "12166972 35 12396302560401296991", "12236239 1 16515682269003967777", "12516196 113 8935005862954840812", "12633257 1 16732702796052016734", "12730499 353 18413393133397839091", "12788726 201 16916790626672080273", "12977781 61 17677918797625455530", "13150687 139 17988652895779733358", "13257819 101 18040705961643461260", "13540713 5 17558283024317376115", "13668630 136 16343698859838255453", "13673619 4 11095884869426350251", "13685833 64 9223232944613370452", "13782708 43 10159688097860831877", "13968360 50 18413671292823723822", "14118638 360 18343018853624593217", "14251764 30 10375877368037423908", "14341114 176 8790877489218596975", "14420673 8 10231758894670393341", "15021287 119 11602825730957391115", "15131766 46 17244998374312596300", "15475509 35 12463291341500371764", "15537594 2 17632853123422295511", "15849732 13 18260550061313791020", "15961568 22 18040998419068546789", "17980427 23 17458630072176754910", "18335252 98 18334863831895340851", "18608769 82 18262524805682753843", "18681886 176 18339357590993357848", "20197701 30 18342462569133426342", "20554085 129 18201706376311316162", "20567600 254 18272370893263975886", "20645477 70 18200594683845421823", "21344244 181 16702036287356683942", "21403212 168 18409443684016525242", "21521239 73 16486986076913681988", "22122407 14 17168721832976588956", "22393880 68 17774712169055993031", "23522609 53 12174790661403148779", "23559900 14 18188781526173327183", "23569914 152 16407330612362135413", "24771750 20 17899428751283811733", "2838139 119 18260545675244898372", "3004659 81 18264486191864623131", "3103668 31 17912073160451390295", "3411729 13 18260544503172650226", "3472631 163 17458350761990070509", "4072396 5 18336256891061728216", "57634706 306 18057589057626453528", "59755656 215 18412260636426595409", "59755656 520 18271801372016276382", "8863177 126 10663519531343750141" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51026, 10, -2 }, { 1853, 10, -2 }, { 271, 10, -2 }, { 126, 10, -2 }, { 586, 10, -2 }, { 279, 10, -2 }, { -1, 10, -1 }, { -142, 10, -1 }, { -308, 10, -2 }, { -151, 10, -2 }, { -74, 10, -2 }, { -65, 10, -2 }, { 12, 10, -2 }, { 114, 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 { 1113195, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2782, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 140, 116, 188, 48, 96, 98, 166, 187, 32, 22, 193, 61, 127, 147, 178, 67, 183, 84, 177, 110, 106, 157, 34, 44, 17, 168, 20, 57, 123, 186, 132, 56, 75, 58, 146, 76, 144, 131, 2, 54, 117, 175, 113, 91, 27, 156, 182, 159, 169, 171, 12, 150, 118, 192, 161, 90, 122, 138, 151, 115, 52, 121, 43, 102, 49, 152, 167, 164, 30, 104, 170, 46, 194, 38, 41, 82, 16, 165, 94, 149, 128, 181, 174, 145, 130, 173, 83, 129, 69, 60, 77, 179, 163, 31, 100, 53, 80, 190, 107, 137, 135, 111, 154, 24, 63, 109, 101, 103, 139, 73, 68, 59, 29, 134, 21, 18, 184, 15, 162, 74, 66, 189, 99, 23, 160, 89, 143, 33, 155, 35, 87, 97, 124, 185, 191, 79, 120, 108, 40, 95, 125, 62, 141, 3, 81, 65, 88, 93, 172, 72, 64, 39, 51, 78, 142, 37, 158, 112, 114, 19, 50, 13, 105, 119, 42, 71, 176, 5, 126, 180, 148, 47, 136, 153, 70, 25, 55, 9, 26, 28, 85, 86, 92, 11, 10, 45, 4, 7, 14, 133, 8, 6 } } } } }, 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 -0.18", "10 -0.15", "11 -0.15", "12 -0.3", "13 0.04", "14 0.71", "15 0.05", "16 -0.15", "17 -0.15", "19 0.08", "2 -0.28", "20 -0.15", "21 0.14", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.05", "40 0.15", "41 0.15", "42 0.15", "5 -0.73", "6 -0.57", "7 0.4", "8 0.3", "9 -0.14" } }, { 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 { 6, 10, 0 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 4 6 13 cation", "5 2 15 18 20 21 rings", "5 4 6 12 13 19 rings", "6 18 21 23 24 25 26 rings", "6 9 10 11 16 17 22 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }