PC-Compounds ::= { { id { id cid 70484899 }, 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, 59, 60, 61 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 25, 61, 25, 4, 5, 26, 27, 6, 28, 29, 7, 30, 31, 8, 32, 33, 9, 34, 35, 10, 36, 37, 11, 38, 39, 12, 40, 41, 13, 42, 43, 14, 44, 45, 18, 46, 47, 48, 49, 16, 17, 50, 51, 24, 25, 52, 20, 21, 19, 53, 22, 23, 22, 54, 23, 55, 56, 57, 58, 59, 60 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 15, top 24, bottom 25, below 52, parity any, type tetrahedral }, planar { left 13, ltop 11, lbottom 46, right 18, rtop 19, rbottom 53, 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, 59, 60, 61 }, conformers { { x { { 17473, 10, -4 }, { 18068, 10, -4 }, { -5602, 10, -4 }, { 7677, 10, -4 }, { -12908, 10, -4 }, { 18688, 10, -4 }, { -26474, 10, -4 }, { 32186, 10, -4 }, { -3344, 10, -3 }, { 4292, 10, -3 }, { -37263, 10, -4 }, { 56149, 10, -4 }, { -47131, 10, -4 }, { 66777, 10, -4 }, { 4378, 10, -4 }, { 16907, 10, -4 }, { -8317, 10, -4 }, { -44587, 10, -4 }, { -32054, 10, -4 }, { -12616, 10, -4 }, { -15886, 10, -4 }, { -24484, 10, -4 }, { -27756, 10, -4 }, { 298, 10, -2 }, { 17496, 10, -4 }, { -12232, 10, -4 }, { -3811, 10, -4 }, { 5802, 10, -4 }, { 11387, 10, -4 }, { -14115, 10, -4 }, { -6636, 10, -4 }, { 15231, 10, -4 }, { 20208, 10, -4 }, { -32975, 10, -4 }, { -24994, 10, -4 }, { 35656, 10, -4 }, { 30792, 10, -4 }, { -42491, 10, -4 }, { -26958, 10, -4 }, { 44418, 10, -4 }, { 39489, 10, -4 }, { -28066, 10, -4 }, { -41997, 10, -4 }, { 59715, 10, -4 }, { 54645, 10, -4 }, { -56737, 10, -4 }, { 6365, 10, -3 }, { 68747, 10, -4 }, { 76151, 10, -4 }, { 5715, 10, -4 }, { 3372, 10, -4 }, { 16261, 10, -4 }, { -52089, 10, -4 }, { -6787, 10, -4 }, { -12685, 10, -4 }, { -27692, 10, -4 }, { -33581, 10, -4 }, { 30948, 10, -4 }, { 2983, 10, -3 }, { 38549, 10, -4 }, { 17912, 10, -4 } }, y { { -11464, 10, -4 }, { -34123, 10, -4 }, { 30088, 10, -4 }, { 23205, 10, -4 }, { 24832, 10, -4 }, { 24546, 10, -4 }, { 3152, 10, -3 }, { 18289, 10, -4 }, { 26819, 10, -4 }, { 20398, 10, -4 }, { 1198, 10, -3 }, { 13912, 10, -4 }, { 8146, 10, -4 }, { 15695, 10, -4 }, { -30876, 10, -4 }, { -2333, 10, -3 }, { -23157, 10, -4 }, { -1093, 10, -4 }, { -8708, 10, -4 }, { -14986, 10, -4 }, { -24104, 10, -4 }, { -7763, 10, -4 }, { -1688, 10, -3 }, { -29081, 10, -4 }, { -23863, 10, -4 }, { 28998, 10, -4 }, { 40845, 10, -4 }, { 12553, 10, -4 }, { 27354, 10, -4 }, { 14021, 10, -4 }, { 26493, 10, -4 }, { 20002, 10, -4 }, { 35209, 10, -4 }, { 29835, 10, -4 }, { 42369, 10, -4 }, { 22571, 10, -4 }, { 7548, 10, -4 }, { 3287, 10, -3 }, { 28992, 10, -4 }, { 31136, 10, -4 }, { 16114, 10, -4 }, { 6119, 10, -4 }, { 9943, 10, -4 }, { 18319, 10, -4 }, { 3204, 10, -4 }, { 13224, 10, -4 }, { 11089, 10, -4 }, { 26305, 10, -4 }, { 10993, 10, -4 }, { -33518, 10, -4 }, { -40505, 10, -4 }, { -12815, 10, -4 }, { -3101, 10, -4 }, { -14125, 10, -4 }, { -3047, 10, -3 }, { -1409, 10, -4 }, { -17896, 10, -4 }, { -39671, 10, -4 }, { -28163, 10, -4 }, { -23765, 10, -4 }, { -11848, 10, -4 } }, z { { -17094, 10, -4 }, { -18183, 10, -4 }, { 11488, 10, -4 }, { 14815, 10, -4 }, { -915, 10, -4 }, { 4255, 10, -4 }, { -3254, 10, -4 }, { 7876, 10, -4 }, { -16091, 10, -4 }, { -2819, 10, -4 }, { -16481, 10, -4 }, { 1271, 10, -4 }, { -5816, 10, -4 }, { -9454, 10, -4 }, { 8609, 10, -4 }, { 3652, 10, -4 }, { 731, 10, -3 }, { 3582, 10, -4 }, { 4866, 10, -4 }, { 17767, 10, -4 }, { -4368, 10, -4 }, { 16544, 10, -4 }, { -559, 10, -3 }, { 9562, 10, -4 }, { -11534, 10, -4 }, { 20166, 10, -4 }, { 1029, 10, -3 }, { 16642, 10, -4 }, { 2427, 10, -3 }, { 65, 10, -4 }, { -9752, 10, -4 }, { -5108, 10, -4 }, { 2158, 10, -4 }, { 5408, 10, -4 }, { -395, 10, -3 }, { 17361, 10, -4 }, { 9587, 10, -4 }, { -17492, 10, -4 }, { -24674, 10, -4 }, { -4463, 10, -4 }, { -12315, 10, -4 }, { -16457, 10, -4 }, { -26173, 10, -4 }, { 10654, 10, -4 }, { 3078, 10, -4 }, { -5751, 10, -4 }, { -18879, 10, -4 }, { -11297, 10, -4 }, { -632, 10, -3 }, { 19191, 10, -4 }, { 342, 10, -3 }, { 6737, 10, -4 }, { 11187, 10, -4 }, { 26899, 10, -4 }, { -12573, 10, -4 }, { 24764, 10, -4 }, { -14716, 10, -4 }, { 7005, 10, -4 }, { 2047, 10, -3 }, { 5664, 10, -4 }, { -26885, 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 "043383A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 320962, 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 { 30505, 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 { "107951 10 17531241802989937641", "11578080 2 17532627098021745511", "13402501 40 18340208599675493217", "13941206 138 17894623760319299224", "14251740 79 18411421751809480016", "14251757 17 18265327314107173209", "14251757 5 18117843424336164680", "14251764 38 18265046929830538160", "15210252 30 17330256287518237281", "20764821 26 18338509721171945504", "23566358 2 18339362954990453985", "238918 7 18272082838402850484", "3027735 51 18343308067167274161", "3298306 158 18411408536120970984", "373842 8 18265322929520583890", "5085150 59 18341601621701191376", "508706 21 18265331892463176638", "5265222 85 18190467253898699100", "5283178 26 17908719662538414257", "59755656 215 18264477550917645351" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50275, 10, -2 }, { 1016, 10, -2 }, { 527, 10, -2 }, { 167, 10, -2 }, { 1212, 10, -2 }, { 84, 10, -2 }, { 18, 10, -2 }, { -692, 10, -2 }, { 313, 10, -2 }, { 129, 10, -2 }, { 15, 10, -2 }, { -31, 10, -2 }, { 26, 10, -2 }, { 136, 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 { 984258, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3011, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 75, 69, 98, 17, 57, 86, 21, 7, 40, 46, 48, 84, 88, 38, 16, 6, 63, 39, 68, 50, 65, 33, 51, 54, 8, 20, 95, 62, 91, 53, 45, 97, 29, 67, 64, 90, 81, 70, 44, 24, 92, 37, 23, 96, 79, 85, 77, 35, 14, 30, 26, 13, 47, 74, 32, 49, 34, 93, 72, 15, 94, 41, 71, 76, 66, 4, 52, 73, 22, 11, 31, 43, 87, 83, 12, 42, 78, 25, 80, 36, 3, 19, 55, 61, 59, 82, 28, 18, 60, 10, 58, 2, 9, 89, 27, 5, 56 } } } } }, 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 -0.65", "11 0.14", "13 -0.29", "15 0.14", "16 0.06", "17 -0.14", "18 -0.18", "19 0.03", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "25 0.66", "46 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "61 0.5" } }, { 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 { 14, 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 { "6", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 24 hydrophobe", "3 1 2 25 anion", "6 17 19 20 21 22 23 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }