PC-Compounds ::= { { id { id cid 10801442 }, 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 }, element { o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 11, 12, 12, 14, 10, 29, 13, 34, 15, 9, 15, 24, 8, 27, 28, 9, 10, 19, 12, 20, 11, 21, 13, 22, 23, 25, 26, 16, 30, 31, 17, 18, 32, 33, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, 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, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 10, bottom 9, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 12, bottom 8, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 8, bottom 11, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 2, bottom 9, below 23, 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, 39, 40 }, conformers { { x { { -8186, 10, -4 }, { 14655, 10, -4 }, { -38257, 10, -4 }, { -26383, 10, -4 }, { 25438, 10, -4 }, { 8944, 10, -4 }, { -1805, 10, -3 }, { -15137, 10, -4 }, { -812, 10, -4 }, { -2536, 10, -3 }, { -21354, 10, -4 }, { 1738, 10, -4 }, { -30747, 10, -4 }, { 17221, 10, -4 }, { 2125, 10, -3 }, { 31154, 10, -4 }, { 29334, 10, -4 }, { 34553, 10, -4 }, { -16085, 10, -4 }, { 529, 10, -4 }, { -25972, 10, -4 }, { -21512, 10, -4 }, { 1498, 10, -4 }, { 6793, 10, -4 }, { -30462, 10, -4 }, { -41049, 10, -4 }, { -17377, 10, -4 }, { -10918, 10, -4 }, { -37682, 10, -4 }, { 9908, 10, -4 }, { 16565, 10, -4 }, { 31884, 10, -4 }, { 38545, 10, -4 }, { -32462, 10, -4 }, { 39329, 10, -4 }, { 24416, 10, -4 }, { 30293, 10, -4 }, { 27518, 10, -4 }, { 4462, 10, -3 }, { 34246, 10, -4 } }, y { { -11656, 10, -4 }, { -7202, 10, -4 }, { 8558, 10, -4 }, { -3185, 10, -3 }, { 18555, 10, -4 }, { 20369, 10, -4 }, { 2901, 10, -3 }, { 15919, 10, -4 }, { 11582, 10, -4 }, { 5525, 10, -4 }, { -851, 10, -3 }, { -2931, 10, -4 }, { -19212, 10, -4 }, { -20608, 10, -4 }, { 23076, 10, -4 }, { -24502, 10, -4 }, { 32712, 10, -4 }, { -38834, 10, -4 }, { 17083, 10, -4 }, { 12123, 10, -4 }, { 5714, 10, -4 }, { -9174, 10, -4 }, { -3604, 10, -4 }, { 24287, 10, -4 }, { -1941, 10, -3 }, { -17613, 10, -4 }, { 28403, 10, -4 }, { 35701, 10, -4 }, { 8355, 10, -4 }, { -27385, 10, -4 }, { -215, 10, -2 }, { -23178, 10, -4 }, { -1768, 10, -3 }, { -38507, 10, -4 }, { 33785, 10, -4 }, { 42479, 10, -4 }, { 28982, 10, -4 }, { -45844, 10, -4 }, { -41356, 10, -4 }, { -40279, 10, -4 } }, z { { -2303, 10, -4 }, { -124, 10, -3 }, { 276, 10, -3 }, { 1397, 10, -4 }, { -11444, 10, -4 }, { 4876, 10, -4 }, { -3594, 10, -4 }, { 2357, 10, -4 }, { -1207, 10, -4 }, { -2482, 10, -4 }, { 2227, 10, -4 }, { 3092, 10, -4 }, { -3258, 10, -4 }, { 2634, 10, -4 }, { -82, 10, -3 }, { -2059, 10, -4 }, { 7447, 10, -4 }, { 1619, 10, -4 }, { 13234, 10, -4 }, { -12105, 10, -4 }, { -13438, 10, -4 }, { 13192, 10, -4 }, { 14063, 10, -4 }, { 14002, 10, -4 }, { -14204, 10, -4 }, { 64, 10, -4 }, { -13749, 10, -4 }, { -709, 10, -4 }, { 12465, 10, -4 }, { -1914, 10, -4 }, { 13543, 10, -4 }, { -12921, 10, -4 }, { 2309, 10, -4 }, { -2246, 10, -4 }, { 3144, 10, -4 }, { 7563, 10, -4 }, { 17684, 10, -4 }, { -2986, 10, -4 }, { -1858, 10, -4 }, { 12465, 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 "00A4D12200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 310742, 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 { 60951, 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 { "10967382 1 18266458887565418027", "1100329 8 18196093231553915481", "11578080 2 17386830743454862790", "11680986 33 18411410687799054289", "12553582 1 18121493562095392106", "12839892 36 18123731300496588146", "13140716 1 18411143532786809547", "13380535 21 18338524139709486785", "14178342 30 18267582597123810329", "14790565 3 17331971521516166000", "15042514 8 17112687649744267130", "16945 1 18410007698277680561", "193761 8 18410854365138426105", "19591789 44 18051415368444678054", "20028762 73 16758892312470382958", "20510252 161 17117751450540721314", "20600515 1 17913210854142137202", "20671657 1 18412268302679474681", "20905425 154 18341339980187075990", "21029758 11 18051965931295699357", "21029758 27 18046078055255757605", "21339142 51 17904479602030213380", "21501502 16 18412826914989967127", "21650355 55 17978220561598403914", "2297311 6 17837499553275606166", "2334 1 18266458887713156547", "23366157 5 18187082871255621618", "23402539 116 17622435464901760220", "23559900 14 18340476794813804298", "2748010 2 18338237180069874351", "3250762 1 18409438176818678597", "350125 39 18193564363627305509", "43471831 8 18194399124495081218", "45790113 53 18264777554056366097", "589210 1 18410577283696896961", "59755656 215 18337107985522254254", "7364860 26 18412544301804783496", "81228 2 17695639446014580002" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33112, 10, -2 }, { 591, 10, -2 }, { 498, 10, -2 }, { 73, 10, -2 }, { 73, 10, -2 }, { 13, 10, -2 }, { -4, 10, -2 }, { -367, 10, -2 }, { -2, 10, -2 }, { 392, 10, -2 }, { 32, 10, -2 }, { 19, 10, -2 }, { 24, 10, -2 }, { 7, 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 { 649522, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1961, 10, -1 } } } } }, 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 { 1, 31, 39, 41, 32, 25, 47, 59, 63, 45, 53, 52, 61, 54, 20, 35, 10, 11, 58, 15, 60, 9, 44, 38, 57, 48, 24, 29, 14, 30, 40, 22, 43, 16, 56, 26, 49, 8, 17, 33, 27, 13, 18, 19, 62, 3, 36, 46, 5, 2, 37, 12, 21, 55, 23, 4, 6, 7, 28, 51, 50, 34, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.28", "15 0.57", "17 0.06", "2 -0.56", "24 0.37", "27 0.36", "28 0.36", "29 0.4", "3 -0.68", "34 0.4", "4 -0.68", "5 -0.57", "6 -0.73", "7 -0.99", "8 0.27", "9 0.3" } }, { 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 { 72, 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 { "12", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 18, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }