PC-Compound ::= { id { id cid 5994201 }, 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 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, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 44124, 10, -4 }, { 9006, 10, -4 }, { 273, 10, -4 }, { -42829, 10, -4 }, { 42094, 10, -4 }, { -5079, 10, -3 }, { -28797, 10, -4 }, { -49481, 10, -4 }, { 20774, 10, -4 }, { -1044, 10, -4 }, { -53159, 10, -4 }, { -22444, 10, -4 }, { -21273, 10, -4 }, { 13257, 10, -4 }, { 13583, 10, -4 }, { -8567, 10, -4 }, { -7397, 10, -4 }, { 35161, 10, -4 }, { -50439, 10, -4 }, { 15201, 10, -4 }, { -44176, 10, -4 }, { -64341, 10, -4 }, { 58754, 10, -4 }, { 55645, 10, -4 }, { -46376, 10, -4 }, { -6654, 10, -3 }, { 72026, 10, -4 }, { 66213, 10, -4 }, { -57558, 10, -4 }, { 7355, 10, -4 }, { 82296, 10, -4 }, { 7945, 10, -3 }, { -46082, 10, -4 }, { -60451, 10, -4 }, { -59585, 10, -4 }, { -44267, 10, -4 }, { -28158, 10, -4 }, { -26046, 10, -4 }, { 16468, 10, -4 }, { 2501, 10, -4 }, { 18685, 10, -4 }, { -3757, 10, -4 }, { -1662, 10, -4 }, { -55657, 10, -4 }, { -55934, 10, -4 }, { -40505, 10, -4 }, { 25727, 10, -4 }, { 11727, 10, -4 }, { -35431, 10, -4 }, { -71434, 10, -4 }, { -3938, 10, -3 }, { -75249, 10, -4 }, { 74324, 10, -4 }, { 64102, 10, -4 }, { -59271, 10, -4 }, { 9264, 10, -3 }, { 87567, 10, -4 }, { 3872, 10, -4 } }, y { { 8138, 10, -4 }, { 44404, 10, -4 }, { 35394, 10, -4 }, { -18653, 10, -4 }, { -10222, 10, -4 }, { -10619, 10, -4 }, { -17261, 10, -4 }, { -28036, 10, -4 }, { -1893, 10, -4 }, { -14515, 10, -4 }, { 3059, 10, -4 }, { -13417, 10, -4 }, { -19732, 10, -4 }, { 10938, 10, -4 }, { -13071, 10, -4 }, { -12044, 10, -4 }, { -18358, 10, -4 }, { -2362, 10, -4 }, { -41647, 10, -4 }, { 21949, 10, -4 }, { 13398, 10, -4 }, { 5412, 10, -4 }, { 1815, 10, -4 }, { -7942, 10, -4 }, { 2609, 10, -3 }, { 18101, 10, -4 }, { 5244, 10, -4 }, { -14485, 10, -4 }, { 2844, 10, -3 }, { 34377, 10, -4 }, { -1382, 10, -4 }, { -11122, 10, -4 }, { -9744, 10, -4 }, { -15454, 10, -4 }, { -24536, 10, -4 }, { -29004, 10, -4 }, { -11336, 10, -4 }, { -22838, 10, -4 }, { 14533, 10, -4 }, { 9272, 10, -4 }, { -22367, 10, -4 }, { -9009, 10, -4 }, { -20338, 10, -4 }, { -48699, 10, -4 }, { -41089, 10, -4 }, { -4573, 10, -3 }, { 24822, 10, -4 }, { 18445, 10, -4 }, { 11716, 10, -4 }, { -2541, 10, -4 }, { 34138, 10, -4 }, { 19935, 10, -4 }, { 12838, 10, -4 }, { -2211, 10, -3 }, { 38321, 10, -4 }, { 1122, 10, -4 }, { -16169, 10, -4 }, { 52395, 10, -4 } }, z { { 1169, 10, -3 }, { -10084, 10, -4 }, { 8824, 10, -4 }, { 1199, 10, -4 }, { -631, 10, -3 }, { 10261, 10, -4 }, { 871, 10, -4 }, { -7621, 10, -4 }, { 242, 10, -3 }, { 221, 10, -4 }, { 4484, 10, -4 }, { -10937, 10, -4 }, { 12355, 10, -4 }, { 5814, 10, -4 }, { -124, 10, -4 }, { -11262, 10, -4 }, { 1203, 10, -3 }, { 1592, 10, -4 }, { -1, 10, -1 }, { -4609, 10, -4 }, { 7128, 10, -4 }, { -3515, 10, -4 }, { 5111, 10, -4 }, { -4407, 10, -4 }, { 1773, 10, -4 }, { -8872, 10, -4 }, { 8153, 10, -4 }, { -11103, 10, -4 }, { -6226, 10, -4 }, { -1117, 10, -4 }, { 1384, 10, -4 }, { -8123, 10, -4 }, { 20136, 10, -4 }, { 12239, 10, -4 }, { -1003, 10, -3 }, { -17214, 10, -4 }, { -19945, 10, -4 }, { 21613, 10, -4 }, { 15681, 10, -4 }, { 7053, 10, -4 }, { -2623, 10, -4 }, { -20529, 10, -4 }, { 21053, 10, -4 }, { -7546, 10, -4 }, { 8457, 10, -4 }, { 1142, 10, -4 }, { -5443, 10, -4 }, { -14398, 10, -4 }, { 13356, 10, -4 }, { -5641, 10, -4 }, { 3831, 10, -4 }, { -15098, 10, -4 }, { 15564, 10, -4 }, { -18548, 10, -4 }, { -10397, 10, -4 }, { 3589, 10, -4 }, { -13289, 10, -4 }, { -7631, 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 "005B76D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 967639, 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 { 45802, 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 18120643643790545715", "100830 39 18411982442820534681", "10554248 39 16200159798548715196", "10674148 151 18186519896250075234", "11135926 11 16200441264276674166", "12107698 1 18339078319450576383", "12166972 35 18129383876616048922", "12516196 113 18338234968494558822", "14028597 1 17676479498507713032", "14117953 113 18335695010862008805", "14294032 229 18043817481515847596", "14466204 15 18408602552492547867", "14675019 173 18334858320946385100", "14856354 85 16805331010913654451", "15021287 119 18270116954082525503", "15183329 4 18271805692357879722", "15238133 3 18260274053065245366", "15276724 80 18268430123257096094", "15461852 350 17560795559143248647", "15849732 13 18272651242468813780", "15890870 6 18336261225164323285", "15975801 100 17241312565794829733", "16087824 20 18265052436448902573", "16990350 14 17832711548950577661", "18336668 15 18259991470003485149", "21033648 29 17916851526141604578", "23522609 53 17458925781107361006", "249057 3 18341894125975109055", "4144715 1 18191026909532531122", "437815 12 18335701697561079030", "46939830 39 17894357665531766493", "6009941 240 17822017492614612346", "6086070 43 18189311603000790583", "6328613 192 18260837015930448932", "9831232 110 18202013106044556118" } }, { 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 }, { 2146, 10, -2 }, { 425, 10, -2 }, { 112, 10, -2 }, { 2278, 10, -2 }, { 24, 10, -1 }, { 4, 10, -2 }, { -205, 10, -2 }, { -224, 10, -2 }, { -678, 10, -2 }, { -61, 10, -2 }, { 9, 10, -2 }, { -1, 10, -1 }, { 125, 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 { 1370621, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3555, 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, 80, 27, 59, 56, 46, 91, 47, 53, 89, 25, 84, 9, 81, 39, 35, 58, 78, 50, 66, 31, 69, 23, 55, 3, 86, 61, 54, 88, 79, 83, 6, 92, 72, 40, 52, 85, 44, 43, 90, 49, 75, 26, 37, 74, 60, 87, 17, 28, 62, 38, 36, 71, 63, 70, 8, 42, 51, 73, 65, 13, 48, 77, 24, 45, 68, 67, 11, 82, 34, 19, 33, 20, 14, 21, 15, 30, 32, 18, 41, 10, 2, 12, 5, 57, 16, 7, 76, 4, 22, 64, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, 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 "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, 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 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }