PC-Compounds ::= { { id { id cid 69963764 }, 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 }, element { o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 13, 10, 30, 12, 31, 14, 33, 11, 15, 16, 16, 17, 15, 20, 18, 20, 19, 22, 35, 11, 12, 24, 25, 13, 26, 14, 27, 28, 29, 17, 32, 18, 19, 21, 34, 23, 36, 23, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 5, bottom 10, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 13, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 14, below 27, parity clockwise, 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 }, conformers { { x { { 30124, 10, -4 }, { 26595, 10, -4 }, { 49117, 10, -4 }, { 42198, 10, -4 }, { 7816, 10, -4 }, { -9975, 10, -4 }, { -3208, 10, -4 }, { -27449, 10, -4 }, { -38423, 10, -4 }, { 29015, 10, -4 }, { 22298, 10, -4 }, { 4361, 10, -3 }, { 42789, 10, -4 }, { 4312, 10, -3 }, { -3071, 10, -4 }, { 316, 10, -3 }, { -14, 10, -1 }, { -26556, 10, -4 }, { -38568, 10, -4 }, { -1589, 10, -3 }, { -51702, 10, -4 }, { -51264, 10, -4 }, { -59734, 10, -4 }, { 25539, 10, -4 }, { 2226, 10, -3 }, { 49784, 10, -4 }, { 50566, 10, -4 }, { 52461, 10, -4 }, { 34658, 10, -4 }, { 32078, 10, -4 }, { 58339, 10, -4 }, { 9738, 10, -4 }, { 42458, 10, -4 }, { -16981, 10, -4 }, { -30198, 10, -4 }, { -55226, 10, -4 }, { -53221, 10, -4 }, { -70515, 10, -4 } }, y { { 6429, 10, -4 }, { -20434, 10, -4 }, { -15504, 10, -4 }, { 31235, 10, -4 }, { -106, 10, -4 }, { 12966, 10, -4 }, { -21584, 10, -4 }, { -19386, 10, -4 }, { 15037, 10, -4 }, { -7239, 10, -4 }, { -4127, 10, -4 }, { -463, 10, -3 }, { 7439, 10, -4 }, { 20713, 10, -4 }, { -8328, 10, -4 }, { 12578, 10, -4 }, { -31, 10, -4 }, { -602, 10, -3 }, { 1496, 10, -4 }, { -26236, 10, -4 }, { -2654, 10, -4 }, { 19592, 10, -4 }, { 8795, 10, -4 }, { -302, 10, -4 }, { -127, 10, -2 }, { -3172, 10, -4 }, { 7331, 10, -4 }, { 21817, 10, -4 }, { 21683, 10, -4 }, { -21894, 10, -4 }, { -13226, 10, -4 }, { 21105, 10, -4 }, { 39585, 10, -4 }, { -3691, 10, -3 }, { 20899, 10, -4 }, { -12789, 10, -4 }, { 30076, 10, -4 }, { 9142, 10, -4 } }, z { { 9924, 10, -4 }, { -13822, 10, -4 }, { 12, 10, -2 }, { 5031, 10, -4 }, { 2482, 10, -4 }, { -604, 10, -4 }, { 517, 10, -3 }, { 3392, 10, -4 }, { -2624, 10, -4 }, { -9366, 10, -4 }, { 3969, 10, -4 }, { -6219, 10, -4 }, { 304, 10, -3 }, { -4411, 10, -4 }, { 3117, 10, -4 }, { 236, 10, -4 }, { 1178, 10, -4 }, { 1365, 10, -4 }, { -519, 10, -4 }, { 5142, 10, -4 }, { -654, 10, -4 }, { -4105, 10, -4 }, { -2921, 10, -4 }, { -1712, 10, -3 }, { 10807, 10, -4 }, { -15129, 10, -4 }, { 10762, 10, -4 }, { -10004, 10, -4 }, { -11284, 10, -4 }, { -21718, 10, -4 }, { 3285, 10, -4 }, { -73, 10, -3 }, { 54, 10, -4 }, { 6737, 10, -4 }, { -305, 10, -3 }, { 718, 10, -4 }, { -5862, 10, -4 }, { -3618, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042B8FF400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 481451, 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 { 81817, 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 { "10014705 185 18409166649365708745", "10366900 7 17418381306817804504", "11405975 8 18334573560071136626", "11578080 2 16771808095230302363", "11595378 159 16733246993904683588", "12236239 1 17240486896664690130", "12403259 118 18121487227682989664", "12403259 415 18334292046703730445", "12788726 201 18130507427059944177", "12916748 109 18335704936245806721", "12969540 114 18188475918260157847", "13544592 145 18339931419840158622", "13675066 3 18114471131725819731", "14528608 73 18411698794316176221", "14790565 3 18337394846868709753", "15099037 51 18409450263194019247", "15196674 1 18409449223490310171", "15375358 24 18412828009885043166", "1601671 61 18040998389145686861", "17844677 252 18411424986083227905", "17959699 21 18408323310751540504", "17980427 23 17679297727145841484", "18222031 100 13254799044371399504", "200 152 16774078440501729059", "20645477 56 18334016107543835653", "20645477 70 17560808692989897806", "20715895 44 18409164372590358948", "21033648 29 18412536631172924913", "21279426 13 18195528082608562439", "21304253 335 18187368782712490828", "21315764 268 18260259737876561469", "21452121 103 18411411852458138032", "21859007 373 17678435499275788500", "22182313 1 18267326312320460763", "23227448 37 18337390564384817709", "23402539 116 18411975841223796335", "23559900 14 18413390926095885038", "2916195 48 18409164437484197905", "293599 30 18334576815766914989", "3004659 81 18335422336066824698", "335352 9 18408885105801728198", "3472631 163 18187646946153027188", "34797466 226 17774450489441371869", "34934 24 18409163346261772426", "350125 39 18044090151223401978", "3759504 43 17748831821702145491", "4073 2 18041283274648268658", "465052 167 7997972392504008648", "495365 180 17632565085466537634", "4990 188 18200876180133224383", "5104073 3 18333731355296036970", "5283173 99 18410855443244139945", "59755656 215 18265055739215183550", "633830 44 18340761551398321191", "90127 26 18260555523704985641", "9709674 26 18343028774324099918" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42495, 10, -2 }, { 124, 10, -1 }, { 258, 10, -2 }, { 82, 10, -2 }, { 454, 10, -2 }, { 14, 10, -2 }, { 1, 10, -1 }, { 547, 10, -2 }, { 143, 10, -2 }, { -1, 10, 0 }, { -13, 10, -2 }, { -51, 10, -2 }, { -14, 10, -2 }, { 107, 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 { 941742, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2253, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 14, 13, 6, 9, 17, 10, 8, 4, 3, 2, 16, 15, 11, 7, 5, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.56", "10 0.28", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.11", "16 0.04", "17 0.23", "18 0.36", "19 -0.2", "2 -0.68", "20 0.47", "21 -0.15", "22 -0.3", "23 -0.15", "3 -0.68", "30 0.4", "31 0.4", "32 0.15", "33 0.4", "34 0.15", "35 0.27", "36 0.15", "37 0.15", "38 0.15", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.57", "8 -0.62", "9 0.03" } }, { 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 { 4, 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 { "16", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 9 cation", "1 9 donor", "3 5 6 16 cation", "3 5 7 15 cation", "3 7 8 20 cation", "5 1 10 11 12 13 rings", "5 5 6 15 16 17 rings", "5 9 19 21 22 23 rings", "6 7 8 15 17 18 20 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }