PC-Compounds ::= { { id { id cid 4037070 }, 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, 53, 54, 55, 56, 57, 58 }, element { s, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 31, 31, 32 }, aid2 { 18, 23, 30, 58, 30, 6, 7, 8, 18, 24, 11, 33, 34, 12, 13, 19, 35, 36, 14, 15, 18, 15, 16, 17, 21, 22, 16, 37, 17, 38, 20, 39, 40, 41, 42, 43, 44, 45, 46, 30, 47, 48, 25, 49, 26, 50, 24, 27, 28, 29, 51, 29, 52, 31, 53, 32, 54, 55, 32, 56, 57 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 14, lbottom 18, right 15, rtop 10, rbottom 41, parity any, 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, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 43829, 10, -4 }, { 9004, 10, -4 }, { 27, 10, -3 }, { -42688, 10, -4 }, { 41797, 10, -4 }, { -50639, 10, -4 }, { -28654, 10, -4 }, { -49351, 10, -4 }, { 20765, 10, -4 }, { -1055, 10, -4 }, { -52992, 10, -4 }, { -22299, 10, -4 }, { -2113, 10, -3 }, { 13249, 10, -4 }, { 13572, 10, -4 }, { -8421, 10, -4 }, { -7253, 10, -4 }, { 35151, 10, -4 }, { -50325, 10, -4 }, { 15195, 10, -4 }, { -43978, 10, -4 }, { -64154, 10, -4 }, { 58458, 10, -4 }, { 55348, 10, -4 }, { -46165, 10, -4 }, { -66339, 10, -4 }, { 71731, 10, -4 }, { 65915, 10, -4 }, { -57344, 10, -4 }, { 7352, 10, -4 }, { 81999, 10, -4 }, { 79152, 10, -4 }, { -45929, 10, -4 }, { -603, 10, -2 }, { -59452, 10, -4 }, { -44139, 10, -4 }, { -28013, 10, -4 }, { -25905, 10, -4 }, { 16416, 10, -4 }, { 249, 10, -3 }, { 18666, 10, -4 }, { -359, 10, -3 }, { -1501, 10, -4 }, { -55549, 10, -4 }, { -5582, 10, -3 }, { -40397, 10, -4 }, { 25719, 10, -4 }, { 11717, 10, -4 }, { -35242, 10, -4 }, { -71246, 10, -4 }, { -39158, 10, -4 }, { -75046, 10, -4 }, { 7403, 10, -3 }, { 63803, 10, -4 }, { -59045, 10, -4 }, { 92343, 10, -4 }, { 87269, 10, -4 }, { 3872, 10, -4 } }, y { { 814, 10, -3 }, { 44395, 10, -4 }, { 35394, 10, -4 }, { -1861, 10, -3 }, { -10226, 10, -4 }, { -10561, 10, -4 }, { -17235, 10, -4 }, { -27991, 10, -4 }, { -19, 10, -2 }, { -14518, 10, -4 }, { 3116, 10, -4 }, { -13396, 10, -4 }, { -19708, 10, -4 }, { 10934, 10, -4 }, { -13077, 10, -4 }, { -12031, 10, -4 }, { -18341, 10, -4 }, { -2371, 10, -4 }, { -41596, 10, -4 }, { 21941, 10, -4 }, { 13337, 10, -4 }, { 5368, 10, -4 }, { 1813, 10, -4 }, { -7947, 10, -4 }, { 26028, 10, -4 }, { 18058, 10, -4 }, { 524, 10, -3 }, { -14495, 10, -4 }, { 28387, 10, -4 }, { 34371, 10, -4 }, { -1389, 10, -4 }, { -11133, 10, -4 }, { -9697, 10, -4 }, { -15393, 10, -4 }, { -24482, 10, -4 }, { -2897, 10, -3 }, { -11313, 10, -4 }, { -22808, 10, -4 }, { 14534, 10, -4 }, { 9267, 10, -4 }, { -22381, 10, -4 }, { -9003, 10, -4 }, { -20316, 10, -4 }, { -48646, 10, -4 }, { -41026, 10, -4 }, { -45689, 10, -4 }, { 24818, 10, -4 }, { 18433, 10, -4 }, { 11632, 10, -4 }, { -2584, 10, -4 }, { 34069, 10, -4 }, { 19898, 10, -4 }, { 12837, 10, -4 }, { -22123, 10, -4 }, { 38268, 10, -4 }, { 1113, 10, -4 }, { -16184, 10, -4 }, { 52388, 10, -4 } }, z { { 11695, 10, -4 }, { -10111, 10, -4 }, { 8801, 10, -4 }, { 1194, 10, -4 }, { -6299, 10, -4 }, { 10252, 10, -4 }, { 863, 10, -4 }, { -762, 10, -3 }, { 2411, 10, -4 }, { 216, 10, -4 }, { 4469, 10, -4 }, { -10945, 10, -4 }, { 12346, 10, -4 }, { 5801, 10, -4 }, { -128, 10, -4 }, { -11271, 10, -4 }, { 12021, 10, -4 }, { 1584, 10, -4 }, { -991, 10, -4 }, { -4626, 10, -4 }, { 7151, 10, -4 }, { -3484, 10, -4 }, { 5119, 10, -4 }, { -4395, 10, -4 }, { 1789, 10, -4 }, { -8847, 10, -4 }, { 8161, 10, -4 }, { -11089, 10, -4 }, { -621, 10, -3 }, { -1139, 10, -4 }, { 1393, 10, -4 }, { -811, 10, -3 }, { 20129, 10, -4 }, { 12241, 10, -4 }, { -10032, 10, -4 }, { -17213, 10, -4 }, { -19954, 10, -4 }, { 21605, 10, -4 }, { 1568, 10, -3 }, { 7013, 10, -4 }, { -2618, 10, -4 }, { -20523, 10, -4 }, { 21029, 10, -4 }, { -7533, 10, -4 }, { 8464, 10, -4 }, { 1153, 10, -4 }, { -5471, 10, -4 }, { -14413, 10, -4 }, { 13379, 10, -4 }, { -5593, 10, -4 }, { 3841, 10, -4 }, { -15072, 10, -4 }, { 15569, 10, -4 }, { -1853, 10, -3 }, { -10385, 10, -4 }, { 3598, 10, -4 }, { -13272, 10, -4 }, { -7661, 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 "003D99CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 985003, 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 { 45804, 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 { "10006869 2 18120643643801108235", "100830 39 18411982442809985177", "10554248 39 16200159794264284412", "10674148 151 18186519891955107954", "11135926 11 16200159789310519510", "12107698 1 18339078319450576383", "12166972 35 18129383876621330170", "12516196 113 18338234968494558826", "14028597 1 17676478398996091752", "14117953 113 18335695010862008813", "14294032 229 18043534902727273604", "14466204 15 18408602552487273115", "14675019 173 18334858320956928116", "14856354 85 16805331010913660955", "15021287 119 18270116954082525503", "15183329 4 18271805692368435714", "15238133 3 18259992578093809462", "15276724 80 18268430127557344636", "15461852 350 17560795559137973895", "15849732 13 18272932721729942236", "15890870 6 18336261225159035533", "15975801 100 17241312565784280237", "16087824 20 18265052436464752813", "16990350 14 17832711548934753405", "18336668 15 18259991470003485149", "21033648 29 17917131897232624850", "23522609 53 17458925781112635758", "249057 3 18341894125980377311", "4144715 1 18191026909532524626", "437815 12 18335701697561072542", "46939830 39 17822300071493838557", "6009941 240 17821736017637901690", "6086070 43 18189311598705810303", "6328613 192 18260555540964287788", "9831232 110 18202013106044562622" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64069, 10, -2 }, { 213, 10, -1 }, { 424, 10, -2 }, { 112, 10, -2 }, { 2235, 10, -2 }, { 24, 10, -1 }, { 4, 10, -2 }, { -205, 10, -2 }, { -221, 10, -2 }, { -672, 10, -2 }, { -61, 10, -2 }, { 1, 10, -1 }, { -1, 10, -1 }, { 124, 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 { 137363, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3551, 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 { 1, 93, 90, 65, 19, 49, 99, 50, 74, 51, 78, 70, 12, 41, 61, 79, 96, 82, 16, 18, 100, 76, 69, 95, 24, 39, 66, 94, 25, 80, 97, 88, 98, 10, 53, 55, 44, 89, 77, 7, 91, 13, 60, 40, 84, 59, 27, 87, 26, 45, 83, 64, 46, 48, 58, 92, 28, 15, 21, 31, 14, 73, 63, 11, 68, 33, 23, 102, 37, 35, 47, 17, 62, 43, 38, 29, 42, 86, 6, 56, 85, 36, 75, 22, 101, 81, 72, 8, 30, 20, 71, 9, 57, 34, 4, 3, 2, 67, 32, 54, 52, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.08", "10 0.03", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.14", "15 -0.18", "16 -0.15", "17 -0.15", "18 0.33", "2 -0.65", "20 0.06", "21 -0.15", "22 -0.15", "23 0.04", "24 0.23", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.66", "31 -0.15", "32 -0.15", "37 0.15", "38 0.15", "4 -0.84", "41 0.15", "42 0.15", "43 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.5", "6 0.51", "7 0.1", "8 0.37", "9 -0.09" } }, { 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 { 9, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 30 anion", "5 1 5 18 23 24 rings", "6 11 21 22 25 26 29 rings", "6 23 24 27 28 31 32 rings", "6 7 10 12 13 16 17 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }