PC-Compounds ::= { { id { id cid 163871 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 15, 17, 16, 18, 8, 46, 9, 45, 6, 7, 24, 12, 13, 14, 8, 22, 23, 16, 25, 10, 11, 26, 17, 27, 28, 15, 19, 29, 30, 31, 32, 33, 34, 35, 36, 37, 18, 38, 39, 40, 41, 20, 21, 42, 21, 43, 44 }, order { 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, single, single, single, single, single, single, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 7, bottom 16, below 25, parity any, type tetrahedral }, tetrahedral { center 9, above 4, top 10, bottom 11, below 26, 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, 43, 44, 45, 46 }, conformers { { x { { -1103, 10, -3 }, { 3598, 10, -4 }, { 28161, 10, -4 }, { -354, 10, -2 }, { 29614, 10, -4 }, { 31646, 10, -4 }, { 29515, 10, -4 }, { 27499, 10, -4 }, { -37739, 10, -4 }, { -36592, 10, -4 }, { -282, 10, -2 }, { 31765, 10, -4 }, { 45095, 10, -4 }, { 20265, 10, -4 }, { -16334, 10, -4 }, { 14126, 10, -4 }, { -22458, 10, -4 }, { -8004, 10, -4 }, { -31307, 10, -4 }, { -11281, 10, -4 }, { -22938, 10, -4 }, { 21767, 10, -4 }, { 39033, 10, -4 }, { 20798, 10, -4 }, { 35688, 10, -4 }, { -48032, 10, -4 }, { -43276, 10, -4 }, { -39928, 10, -4 }, { 39755, 10, -4 }, { 33383, 10, -4 }, { 22262, 10, -4 }, { 44929, 10, -4 }, { 53151, 10, -4 }, { 47971, 10, -4 }, { 10446, 10, -4 }, { 20553, 10, -4 }, { 20856, 10, -4 }, { 13977, 10, -4 }, { 13107, 10, -4 }, { -22278, 10, -4 }, { -18807, 10, -4 }, { -40392, 10, -4 }, { -5307, 10, -4 }, { -2558, 10, -3 }, { -41907, 10, -4 }, { 2726, 10, -3 } }, y { { 5892, 10, -4 }, { -17077, 10, -4 }, { -239, 10, -2 }, { 20641, 10, -4 }, { 2436, 10, -4 }, { 16834, 10, -4 }, { -3611, 10, -4 }, { -1877, 10, -3 }, { 10089, 10, -4 }, { 15438, 10, -4 }, { -1129, 10, -4 }, { 22607, 10, -4 }, { 19463, 10, -4 }, { 23101, 10, -4 }, { -3567, 10, -4 }, { -22843, 10, -4 }, { 19977, 10, -4 }, { -14196, 10, -4 }, { -9329, 10, -4 }, { -22247, 10, -4 }, { -19807, 10, -4 }, { 458, 10, -4 }, { -2174, 10, -4 }, { 536, 10, -4 }, { -23367, 10, -4 }, { 659, 10, -3 }, { 24067, 10, -4 }, { 7855, 10, -4 }, { 18162, 10, -4 }, { 33447, 10, -4 }, { 20767, 10, -4 }, { 17721, 10, -4 }, { 13453, 10, -4 }, { 29978, 10, -4 }, { 199, 10, -2 }, { 34031, 10, -4 }, { 21046, 10, -4 }, { -19708, 10, -4 }, { -33751, 10, -4 }, { 24819, 10, -4 }, { 27271, 10, -4 }, { -7558, 10, -4 }, { -30767, 10, -4 }, { -26079, 10, -4 }, { 27641, 10, -4 }, { -33567, 10, -4 } }, z { { -18146, 10, -4 }, { -664, 10, -3 }, { -18467, 10, -4 }, { 9265, 10, -4 }, { 7514, 10, -4 }, { 6653, 10, -4 }, { -5738, 10, -4 }, { -5129, 10, -4 }, { -57, 10, -4 }, { -14331, 10, -4 }, { 3224, 10, -4 }, { 20847, 10, -4 }, { -206, 10, -4 }, { -1488, 10, -4 }, { -3907, 10, -4 }, { 1019, 10, -4 }, { -17602, 10, -4 }, { -2, 10, -4 }, { 14246, 10, -4 }, { 10903, 10, -4 }, { 18044, 10, -4 }, { -12299, 10, -4 }, { -10961, 10, -4 }, { 12259, 10, -4 }, { 534, 10, -4 }, { 1432, 10, -4 }, { -15456, 10, -4 }, { -21532, 10, -4 }, { 26897, 10, -4 }, { 207, 10, -2 }, { 25997, 10, -4 }, { -11016, 10, -4 }, { 4182, 10, -4 }, { 1053, 10, -4 }, { 2181, 10, -4 }, { -546, 10, -4 }, { -12223, 10, -4 }, { 11525, 10, -4 }, { 509, 10, -4 }, { -27418, 10, -4 }, { -10296, 10, -4 }, { 19965, 10, -4 }, { 13993, 10, -4 }, { 26506, 10, -4 }, { 747, 10, -3 }, { -17935, 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 "0002801F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 538893, 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 { 50763, 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 { "10165383 225 17983600755476303546", "10366900 7 18408886200522263388", "1100329 8 16389855992213957310", "11221954 11 18409157818649197542", "11595378 159 16588027913470838525", "11640471 11 16558746845207966324", "12633257 1 18114734945739013256", "12670545 47 18187088308568187159", "12824470 246 13769362863215469249", "13134695 92 17986674762544664118", "13402501 40 18335698325853574204", "13726171 33 17969522552850544868", "14178342 30 17603873341924133994", "15295992 7 18336830771179773683", "15475509 84 15954714353085986833", "173720 79 15502644963653110391", "18186145 218 18266179426928531687", "18219364 16 18270400606659765984", "18981168 100 18343295998340437378", "19049666 15 18262236612432718854", "19930381 70 18129653240091017649", "20681677 76 18410857659320755103", "21475661 188 18050848819335465185", "23175994 123 18054802680328739358", "23557571 272 18115595992335291211", "23559900 14 17895203133996129623", "238 59 17988343940937454868", "27216 239 18264764548473147577", "3187 122 17752486722684930075", "3524813 1 18261395485947682638", "474 4 18341040818535143913", "49207404 50 18336834181277980161", "495365 180 18342163436881211679", "6049 1 18336846233030507506", "7097593 13 17168683294329175528", "7808743 9 17749969807388048214", "81228 2 17749679583653119483", "84936 182 17177136116448618749", "90316 7 16877935066382506221", "9862522 239 18124298652965625640" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41343, 10, -2 }, { 787, 10, -2 }, { 334, 10, -2 }, { 184, 10, -2 }, { 296, 10, -2 }, { 38, 10, -2 }, { -6, 10, -2 }, { -449, 10, -2 }, { -139, 10, -2 }, { 77, 10, -2 }, { -2, 10, -2 }, { -1, 10, -1 }, { -18, 10, -2 }, { 286, 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 { 835104, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 244, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 45, 107, 6, 27, 105, 88, 78, 36, 59, 63, 72, 82, 100, 56, 84, 64, 74, 57, 15, 32, 89, 93, 95, 66, 62, 92, 33, 83, 71, 23, 26, 86, 10, 35, 103, 61, 90, 106, 1, 44, 37, 41, 12, 68, 47, 31, 87, 11, 50, 38, 19, 79, 48, 73, 43, 108, 77, 97, 85, 96, 8, 25, 42, 53, 21, 75, 13, 18, 29, 24, 20, 55, 9, 16, 69, 52, 28, 60, 58, 65, 39, 67, 99, 91, 4, 51, 22, 76, 104, 98, 5, 81, 101, 7, 34, 14, 94, 46, 102, 49, 30, 80, 17, 70, 54, 40, 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 { "23", "1 -0.33", "11 -0.14", "15 0.1", "16 0.28", "17 0.23", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "24 0.36", "3 -0.68", "4 -0.68", "42 0.15", "43 0.15", "44 0.15", "45 0.4", "46 0.4", "5 -0.9", "6 0.27", "7 0.27", "8 0.28", "9 0.42" } }, { 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 { 68, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "4 6 12 13 14 hydrophobe", "6 1 9 10 11 15 17 rings", "6 11 15 18 19 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }