PC-Compounds ::= { { id { id cid 69549879 }, 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 }, element { f, f, o, o, o, o, n, n, n, n, 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 }, charge { { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 26, 30, 16, 49, 23, 25, 20, 50, 21, 11, 12, 13, 14, 15, 18, 21, 12, 15, 12, 19, 16, 31, 32, 33, 34, 35, 36, 37, 38, 17, 39, 40, 19, 22, 20, 41, 42, 44, 24, 43, 23, 23, 45, 46, 47, 48, 26, 27, 28, 29, 51, 30, 52, 30, 53 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 20, above 5, top 24, bottom 18, below 43, parity counterclockwise, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 48208, 10, -4 }, { 65076, 10, -4 }, { -4471, 10, -3 }, { 29479, 10, -4 }, { -16466, 10, -4 }, { 12324, 10, -4 }, { -43305, 10, -4 }, { -6232, 10, -4 }, { -24829, 10, -4 }, { -21721, 10, -4 }, { -48272, 10, -4 }, { -29123, 10, -4 }, { -46912, 10, -4 }, { -52086, 10, -4 }, { -11626, 10, -4 }, { -40474, 10, -4 }, { -304, 10, -3 }, { -15486, 10, -4 }, { -8664, 10, -4 }, { -24043, 10, -4 }, { 7281, 10, -4 }, { 11078, 10, -4 }, { 16073, 10, -4 }, { -3672, 10, -3 }, { 38328, 10, -4 }, { 47767, 10, -4 }, { 37927, 10, -4 }, { 56803, 10, -4 }, { 46964, 10, -4 }, { 56402, 10, -4 }, { -59033, 10, -4 }, { -46776, 10, -4 }, { -45765, 10, -4 }, { -40316, 10, -4 }, { -57369, 10, -4 }, { -50464, 10, -4 }, { -49067, 10, -4 }, { -62561, 10, -4 }, { -29693, 10, -4 }, { -4223, 10, -3 }, { -21642, 10, -4 }, { -9769, 10, -4 }, { -26821, 10, -4 }, { -2704, 10, -4 }, { 17317, 10, -4 }, { -34316, 10, -4 }, { -42956, 10, -4 }, { -42604, 10, -4 }, { -43009, 10, -4 }, { -22029, 10, -4 }, { 30704, 10, -4 }, { 6415, 10, -3 }, { 46668, 10, -4 } }, y { { 988, 10, -4 }, { -24508, 10, -4 }, { -28383, 10, -4 }, { 12508, 10, -4 }, { 43564, 10, -4 }, { 28545, 10, -4 }, { -13548, 10, -4 }, { 15189, 10, -4 }, { 706, 10, -4 }, { -19069, 10, -4 }, { -15504, 10, -4 }, { -10469, 10, -4 }, { -26718, 10, -4 }, { -2176, 10, -4 }, { 3524, 10, -4 }, { -26782, 10, -4 }, { -4664, 10, -4 }, { 23627, 10, -4 }, { -15873, 10, -4 }, { 32149, 10, -4 }, { 18603, 10, -4 }, { -1498, 10, -4 }, { 9433, 10, -4 }, { 3688, 10, -3 }, { 3308, 10, -4 }, { -2462, 10, -4 }, { -319, 10, -4 }, { -11857, 10, -4 }, { -9712, 10, -4 }, { -15482, 10, -4 }, { -17615, 10, -4 }, { -6041, 10, -4 }, { -24942, 10, -4 }, { -34845, 10, -4 }, { -29148, 10, -4 }, { 6886, 10, -4 }, { -623, 10, -4 }, { -5292, 10, -4 }, { -24938, 10, -4 }, { -36435, 10, -4 }, { 17123, 10, -4 }, { 30088, 10, -4 }, { 26748, 10, -4 }, { -22843, 10, -4 }, { -8185, 10, -4 }, { 42894, 10, -4 }, { 2843, 10, -3 }, { 43289, 10, -4 }, { -19997, 10, -4 }, { 48861, 10, -4 }, { 415, 10, -3 }, { -16348, 10, -4 }, { -12523, 10, -4 } }, z { { 2247, 10, -3 }, { -13668, 10, -4 }, { -28524, 10, -4 }, { 5884, 10, -4 }, { 1861, 10, -4 }, { -8294, 10, -4 }, { 6042, 10, -4 }, { -3912, 10, -4 }, { 1128, 10, -4 }, { 14493, 10, -4 }, { -8584, 10, -4 }, { 7302, 10, -4 }, { 13406, 10, -4 }, { 11893, 10, -4 }, { 2328, 10, -4 }, { -15049, 10, -4 }, { 9522, 10, -4 }, { -11408, 10, -4 }, { 15419, 10, -4 }, { -2097, 10, -4 }, { -3055, 10, -4 }, { 10704, 10, -4 }, { 4818, 10, -4 }, { -9076, 10, -4 }, { 1031, 10, -4 }, { 953, 10, -3 }, { -12432, 10, -4 }, { 4564, 10, -4 }, { -17399, 10, -4 }, { -89, 10, -2 }, { -8386, 10, -4 }, { -13925, 10, -4 }, { 24157, 10, -4 }, { 10262, 10, -4 }, { 11267, 10, -4 }, { 5978, 10, -4 }, { 22296, 10, -4 }, { 11378, 10, -4 }, { -15203, 10, -4 }, { -10269, 10, -4 }, { -17744, 10, -4 }, { -18177, 10, -4 }, { 7013, 10, -4 }, { 21234, 10, -4 }, { 16544, 10, -4 }, { -17912, 10, -4 }, { -12151, 10, -4 }, { -242, 10, -3 }, { -33144, 10, -4 }, { 7825, 10, -4 }, { -19211, 10, -4 }, { 1118, 10, -3 }, { -27884, 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 "04253F3700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 929957, 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 { 50781, 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 { "10190108 129 17896342250244979041", "1100329 8 18334295336417226681", "11227688 84 18261954167311442819", "11331351 85 18272656792268453049", "12422481 6 17775012296933362807", "12553582 1 18186802508258852715", "12788726 201 18188220878459357840", "12954195 1 18263368001212872201", "13583140 156 15769775749436458443", "13690498 29 18339373993530970532", "13782708 43 18272930510392035970", "14294032 229 17679306265441242149", "14347332 77 18409166584598626386", "14790565 3 17542223454783497040", "14866123 147 18261959531571614257", "14910302 57 18130782369549574442", "14955137 171 18116731792700732267", "15183329 4 17240481412002353566", "15361156 5 18410586101481118268", "15927050 60 17976537213717456841", "16752209 62 18113901537879907090", "1813 80 18341054137128424253", "20775438 99 16969389390334894535", "21236236 1 18261675882909084217", "21279426 13 18114175363456631061", "21307412 95 17981899536437476670", "22620623 9 18411420574745334244", "23536364 44 18115008771927375261", "23557571 272 18338526227084516284", "23559900 14 18114750459651275648", "244849 19 17845634989927310640", "24771750 20 16671357967269177341", "25147074 1 17532083895921632760", "2838139 119 13118277109884227022", "3004659 81 17676210199784579594", "3027735 51 18335704892768996787", "44062 13 18339364042049495318", "463206 1 18339364166440873938", "484985 159 17701553804954276402", "508706 21 18263377918677987230", "59755656 215 18335701586034087715", "59755656 520 18125447397709395401" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55944, 10, -2 }, { 1354, 10, -2 }, { 41, 10, -1 }, { 18, 10, -1 }, { 126, 10, -1 }, { 385, 10, -2 }, { -6, 10, -1 }, { -1074, 10, -2 }, { -263, 10, -2 }, { -575, 10, -2 }, { -137, 10, -2 }, { -37, 10, -2 }, { -138, 10, -2 }, { 61, 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 { 119217, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3142, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 54, 67, 89, 37, 97, 61, 101, 99, 93, 77, 75, 83, 17, 42, 118, 117, 78, 122, 59, 39, 103, 105, 116, 90, 100, 121, 95, 63, 109, 108, 71, 56, 91, 107, 73, 47, 62, 114, 9, 79, 104, 18, 14, 6, 58, 76, 113, 112, 11, 96, 88, 81, 72, 92, 41, 110, 111, 33, 82, 30, 48, 64, 46, 51, 115, 7, 22, 23, 98, 24, 8, 120, 52, 86, 50, 68, 43, 21, 70, 19, 106, 85, 60, 20, 55, 26, 16, 66, 69, 94, 80, 119, 35, 12, 65, 57, 44, 13, 102, 38, 27, 45, 74, 40, 87, 28, 53, 10, 25, 32, 29, 4, 2, 36, 34, 49, 84, 1, 15, 31, 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 { "36", "1 -0.19", "10 -0.62", "11 0.5", "12 0.98", "13 0.5", "14 0.5", "15 0.43", "16 0.28", "17 0.03", "18 0.3", "19 0.16", "2 -0.19", "20 0.28", "21 0.62", "22 -0.18", "23 0.09", "25 0.08", "26 0.19", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.19", "4 -0.16", "44 0.15", "45 0.15", "49 0.4", "5 -0.68", "50 0.4", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.87", "8 -0.48", "9 -0.62" } }, { 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 { 7, 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 { "10", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "4 7 9 10 12 cation", "6 25 26 27 28 29 30 rings", "6 8 15 17 21 22 23 rings", "6 9 10 12 15 17 19 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }