PC-Compounds ::= { { id { id cid 11839291 }, 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 }, element { s, o, o, o, 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, c, c, c, c, 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, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 16, 16, 17, 17, 18, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32 }, aid2 { 12, 19, 15, 19, 21, 33, 52, 33, 10, 11, 16, 14, 15, 19, 21, 23, 42, 13, 17, 20, 22, 13, 15, 34, 21, 35, 36, 18, 37, 18, 38, 39, 24, 40, 26, 41, 25, 28, 27, 33, 29, 30, 27, 43, 44, 31, 45, 32, 46, 47, 48, 49, 32, 50, 51 }, order { single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 12, ltop 1, lbottom 15, right 13, rtop 10, rbottom 34, parity same, type planar } }, 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 }, conformers { { x { { -6951, 10, -4 }, { 5385, 10, -4 }, { 12952, 10, -4 }, { 34881, 10, -4 }, { -68733, 10, -4 }, { -66942, 10, -4 }, { -39457, 10, -4 }, { 11509, 10, -4 }, { 46976, 10, -4 }, { -27866, 10, -4 }, { -42359, 10, -4 }, { -7583, 10, -4 }, { -16865, 10, -4 }, { 23353, 10, -4 }, { 3676, 10, -4 }, { -48372, 10, -4 }, { -29074, 10, -4 }, { -42177, 10, -4 }, { 7621, 10, -4 }, { -51362, 10, -4 }, { 35573, 10, -4 }, { -36177, 10, -4 }, { 60271, 10, -4 }, { -54248, 10, -4 }, { 70543, 10, -4 }, { -39063, 10, -4 }, { -48098, 10, -4 }, { 627, 10, -2 }, { 83582, 10, -4 }, { 68054, 10, -4 }, { 75739, 10, -4 }, { 8618, 10, -3 }, { -63668, 10, -4 }, { -15802, 10, -4 }, { 24619, 10, -4 }, { 22149, 10, -4 }, { -58487, 10, -4 }, { -2152, 10, -3 }, { -46641, 10, -4 }, { -55889, 10, -4 }, { -30161, 10, -4 }, { 45701, 10, -4 }, { -34511, 10, -4 }, { -50262, 10, -4 }, { 55239, 10, -4 }, { 91837, 10, -4 }, { 61221, 10, -4 }, { 63851, 10, -4 }, { 77301, 10, -4 }, { 77778, 10, -4 }, { 96331, 10, -4 }, { -75068, 10, -4 } }, y { { -6405, 10, -4 }, { -5148, 10, -4 }, { 8977, 10, -4 }, { -10691, 10, -4 }, { 18377, 10, -4 }, { 36338, 10, -4 }, { -17093, 10, -4 }, { 3174, 10, -4 }, { 8988, 10, -4 }, { -23981, 10, -4 }, { -4111, 10, -4 }, { -10223, 10, -4 }, { -17788, 10, -4 }, { 10424, 10, -4 }, { -3958, 10, -4 }, { -25002, 10, -4 }, { -3629, 10, -3 }, { -37008, 10, -4 }, { 3289, 10, -4 }, { 3622, 10, -4 }, { 1444, 10, -4 }, { 79, 10, -3 }, { 4338, 10, -4 }, { 16562, 10, -4 }, { 13258, 10, -4 }, { 1373, 10, -3 }, { 21617, 10, -4 }, { -9242, 10, -4 }, { 8479, 10, -4 }, { 27918, 10, -4 }, { -1402, 10, -3 }, { -5159, 10, -4 }, { 24793, 10, -4 }, { -20263, 10, -4 }, { 19217, 10, -4 }, { 13708, 10, -4 }, { -21884, 10, -4 }, { -44021, 10, -4 }, { -45387, 10, -4 }, { -236, 10, -4 }, { -5061, 10, -4 }, { 1902, 10, -3 }, { 17569, 10, -4 }, { 31649, 10, -4 }, { -16768, 10, -4 }, { 1524, 10, -3 }, { 29844, 10, -4 }, { 32065, 10, -4 }, { 33414, 10, -4 }, { -24639, 10, -4 }, { -8881, 10, -4 }, { 24011, 10, -4 } }, z { { -14565, 10, -4 }, { 2157, 10, -3 }, { -22191, 10, -4 }, { 5743, 10, -4 }, { -17114, 10, -4 }, { -33, 10, -2 }, { -313, 10, -4 }, { 504, 10, -4 }, { 146, 10, -3 }, { 1237, 10, -4 }, { 4031, 10, -4 }, { 2176, 10, -4 }, { 8052, 10, -4 }, { 4756, 10, -4 }, { 9515, 10, -4 }, { -7081, 10, -4 }, { -4414, 10, -4 }, { -9757, 10, -4 }, { -12778, 10, -4 }, { -3141, 10, -4 }, { 409, 10, -3 }, { 15435, 10, -4 }, { 89, 10, -4 }, { 1192, 10, -4 }, { -2544, 10, -4 }, { 19767, 10, -4 }, { 12646, 10, -4 }, { 1444, 10, -4 }, { -3859, 10, -4 }, { -4026, 10, -4 }, { 128, 10, -4 }, { -2523, 10, -4 }, { -6229, 10, -4 }, { 18599, 10, -4 }, { -1648, 10, -4 }, { 15135, 10, -4 }, { -9337, 10, -4 }, { -4755, 10, -4 }, { -14925, 10, -4 }, { -12222, 10, -4 }, { 22252, 10, -4 }, { 464, 10, -4 }, { 28852, 10, -4 }, { 16226, 10, -4 }, { 3486, 10, -4 }, { -5924, 10, -4 }, { -12364, 10, -4 }, { 5197, 10, -4 }, { -6108, 10, -4 }, { 1165, 10, -4 }, { -3547, 10, -4 }, { -22051, 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 "00B4A73B00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1046843, 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 { 5588, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "100830 39 18341896289973767153", "10165383 225 18202007604227703899", "10580692 12 18410576184992306242", "10674148 151 17967813839292979072", "11007060 377 18263645220167351370", "11991303 11 16343135952338642172", "12741549 16 16343151359004167435", "13690498 29 17987231325618465495", "13885169 127 18342458166781248850", "15021287 119 17676494977037168748", "15064981 113 17631443484669153005", "15142383 8 18343863300113938204", "15152005 290 18338515228201435157", "15183329 4 18187358861928834978", "15276724 80 17895748496622378502", "15419008 91 17916853717171173968", "15439362 3 18124317104356392167", "15461852 350 18131345332909695943", "15876981 60 18339367473496652693", "15890870 6 18339640024333564865", "17093844 174 18411981386031811370", "20505436 4 18187359888563175819", "20771845 165 18194404390578589399", "23522609 53 18189358873669631820", "23559900 14 17988356074088133200", "23569943 247 17604695678713241234", "23576562 1 18262516008904364509", "24771293 8 17896318198850582036", "32027 91 17486801596359767518", "4073 2 18187932841421647658", "4144715 1 18192993944593277640", "44802255 64 18260823766631320719", "4938544 92 18410855481966982479", "5028188 123 18337400422442486390", "5372103 7 17605821531823797429", "563151 97 18408598171669006611", "6009941 240 18272371966663233350", "6086070 43 18060413642799355824", "6327066 14 18336824183538737605", "6328613 192 18409167701479962520", "9831232 110 18129956603017979166", "99344 41 18413107252412956130" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63868, 10, -2 }, { 2395, 10, -2 }, { 351, 10, -2 }, { 143, 10, -2 }, { 4105, 10, -2 }, { 91, 10, -2 }, { -3, 10, -2 }, { -1079, 10, -2 }, { 365, 10, -2 }, { -754, 10, -2 }, { 78, 10, -2 }, { -15, 10, -1 }, { -35, 10, -2 }, { -78, 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 { 1396218, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3483, 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 { 6, 28, 43, 24, 37, 45, 47, 112, 119, 1, 108, 115, 52, 76, 118, 7, 84, 86, 25, 99, 114, 26, 57, 126, 49, 72, 13, 71, 92, 17, 124, 73, 78, 35, 70, 103, 36, 83, 90, 56, 127, 96, 111, 69, 79, 54, 97, 46, 75, 106, 117, 19, 53, 55, 89, 93, 67, 116, 113, 27, 44, 107, 64, 30, 85, 40, 23, 34, 3, 32, 105, 15, 91, 11, 94, 120, 77, 14, 82, 12, 4, 109, 125, 123, 87, 61, 121, 95, 50, 33, 22, 104, 88, 65, 122, 41, 38, 8, 31, 20, 68, 58, 62, 39, 29, 48, 21, 9, 51, 110, 60, 80, 81, 10, 16, 42, 18, 2, 63, 74, 5, 101, 66, 102, 98, 59, 100 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.24", "10 -0.2", "11 -0.02", "12 0.12", "13 -0.11", "14 0.36", "15 0.62", "16 -0.3", "17 -0.15", "18 -0.15", "19 0.77", "2 -0.57", "20 -0.15", "21 0.57", "22 -0.15", "23 0.12", "24 0.09", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.14", "31 -0.15", "32 -0.15", "33 0.63", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.5", "6 -0.57", "7 0.33", "8 -0.42", "9 -0.55" } }, { 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 { 74, 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 { "11", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "3 5 6 33 anion", "5 1 8 12 15 19 rings", "5 7 10 16 17 18 rings", "6 11 20 22 24 26 27 rings", "6 23 25 28 29 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }