PC-Compounds ::= { { id { id cid 11843834 }, 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 }, element { s, f, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 12, 13, 26, 5, 7, 8, 9, 10, 14, 6, 28, 29, 9, 11, 12, 30, 31, 13, 32, 33, 16, 11, 15, 34, 35, 36, 37, 38, 19, 20, 17, 18, 39, 40, 41, 21, 42, 22, 43, 24, 44, 25, 45, 23, 46, 23, 47, 27, 26, 48, 26, 49, 50, 51, 52 }, order { 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, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -64244, 10, -4 }, { 52389, 10, -4 }, { -40914, 10, -4 }, { 3494, 10, -4 }, { -32064, 10, -4 }, { -17845, 10, -4 }, { -3867, 10, -3 }, { -5493, 10, -3 }, { -7949, 10, -4 }, { 883, 10, -4 }, { -12431, 10, -4 }, { -46323, 10, -4 }, { -6456, 10, -3 }, { 15912, 10, -4 }, { 10836, 10, -4 }, { -8384, 10, -4 }, { 12805, 10, -4 }, { 18376, 10, -4 }, { 19144, 10, -4 }, { 24752, 10, -4 }, { 22393, 10, -4 }, { 27966, 10, -4 }, { 29975, 10, -4 }, { 3152, 10, -3 }, { 37128, 10, -4 }, { 40511, 10, -4 }, { 40226, 10, -4 }, { -33491, 10, -4 }, { -34403, 10, -4 }, { -2818, 10, -3 }, { -41302, 10, -4 }, { -57917, 10, -4 }, { -55989, 10, -4 }, { -17535, 10, -4 }, { -44044, 10, -4 }, { -43337, 10, -4 }, { -62124, 10, -4 }, { -74775, 10, -4 }, { -7769, 10, -4 }, { -17602, 10, -4 }, { -132, 10, -4 }, { 6978, 10, -4 }, { 16931, 10, -4 }, { 12222, 10, -4 }, { 22229, 10, -4 }, { 2388, 10, -3 }, { 33823, 10, -4 }, { 34157, 10, -4 }, { 44129, 10, -4 }, { 49894, 10, -4 }, { 41383, 10, -4 }, { 3736, 10, -3 } }, y { { -5739, 10, -4 }, { 30586, 10, -4 }, { 1076, 10, -4 }, { 8537, 10, -4 }, { 9975, 10, -4 }, { 6677, 10, -4 }, { 2805, 10, -4 }, { 3619, 10, -4 }, { 15688, 10, -4 }, { -486, 10, -3 }, { -6281, 10, -4 }, { -7391, 10, -4 }, { -6472, 10, -4 }, { 14134, 10, -4 }, { -1521, 10, -3 }, { 30475, 10, -4 }, { -20707, 10, -4 }, { -19598, 10, -4 }, { 16313, 10, -4 }, { 17394, 10, -4 }, { -30674, 10, -4 }, { -29564, 10, -4 }, { -35103, 10, -4 }, { 21889, 10, -4 }, { 22972, 10, -4 }, { 2522, 10, -3 }, { -4576, 10, -3 }, { 8468, 10, -4 }, { 20457, 10, -4 }, { 1404, 10, -4 }, { 13002, 10, -4 }, { 13859, 10, -4 }, { 2752, 10, -4 }, { -15671, 10, -4 }, { -5908, 10, -4 }, { -17613, 10, -4 }, { -16666, 10, -4 }, { -4369, 10, -4 }, { 33917, 10, -4 }, { 34502, 10, -4 }, { 34951, 10, -4 }, { -17352, 10, -4 }, { -15371, 10, -4 }, { 13763, 10, -4 }, { 15693, 10, -4 }, { -34897, 10, -4 }, { -32916, 10, -4 }, { 23642, 10, -4 }, { 25566, 10, -4 }, { -41267, 10, -4 }, { -51813, 10, -4 }, { -5259, 10, -3 } }, z { { -16119, 10, -4 }, { -8984, 10, -4 }, { 4544, 10, -4 }, { 3713, 10, -4 }, { 12097, 10, -4 }, { 8875, 10, -4 }, { -9891, 10, -4 }, { 8205, 10, -4 }, { 6107, 10, -4 }, { 4956, 10, -4 }, { 8185, 10, -4 }, { -18294, 10, -4 }, { 199, 10, -3 }, { 486, 10, -4 }, { 308, 10, -3 }, { 5528, 10, -4 }, { -9555, 10, -4 }, { 13927, 10, -4 }, { -12819, 10, -4 }, { 10657, 10, -4 }, { -11359, 10, -4 }, { 12122, 10, -4 }, { -519, 10, -4 }, { -16031, 10, -4 }, { 7444, 10, -4 }, { -59, 10, -2 }, { -2446, 10, -4 }, { 22875, 10, -4 }, { 9922, 10, -4 }, { -12686, 10, -4 }, { -13041, 10, -4 }, { 5574, 10, -4 }, { 19096, 10, -4 }, { 9873, 10, -4 }, { -28901, 10, -4 }, { -15713, 10, -4 }, { 5178, 10, -4 }, { 5319, 10, -4 }, { -4848, 10, -4 }, { 9813, 10, -4 }, { 1116, 10, -3 }, { -18101, 10, -4 }, { 23841, 10, -4 }, { -208, 10, -2 }, { 21091, 10, -4 }, { -21261, 10, -4 }, { 2064, 10, -3 }, { -26419, 10, -4 }, { 15329, 10, -4 }, { -4923, 10, -4 }, { 6609, 10, -4 }, { -10515, 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 "00B4B8FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 856406, 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 { 30449, 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 { "10369192 42 17897454006228670109", "10764073 3 14277340404528020536", "11135926 11 18339920519460723813", "11578080 2 17240776076644230495", "11963148 33 18192427687737402915", "12597179 24 18188211029946458507", "12788726 201 17417824928781680689", "13009979 54 17844531002584688467", "13083527 12 18339348665707814562", "13257819 101 17168692158814763309", "133893 2 18190201013207287000", "13540713 5 18200606778489230145", "13911987 19 18118978120146463501", "13968360 50 18336261344642159478", "14863182 85 18342162389199419994", "15537594 2 18059576949417089063", "1813 80 18124596383808554279", "20028762 73 17550695616892651139", "20554085 129 18200866405062316760", "20567600 347 18340777038960823380", "20600515 1 17335350333664209284", "20775438 99 18337382838061425139", "21033648 144 17606397919959740909", "21033648 29 12830863726695640653", "21054139 6 18057034925213692037", "21344244 246 18411141325379529630", "22182313 1 17823441407892158275", "23366157 5 18188505570598473984", "23419403 2 17823685383467085942", "23559900 14 18041007206608265131", "25147074 1 18201449017275499769", "25222932 49 18057040431721072655", "312423 11 18341619157778380313", "404807 78 17613137986684424847", "44802255 64 17463721997310561684", "46194498 28 18188192227186077559", "59755656 215 18409174320093072388", "6669772 16 18339088189496322214", "70251023 43 18265335002183094379", "7471813 234 18266461996968980534" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54226, 10, -2 }, { 1203, 10, -2 }, { 47, 10, -1 }, { 155, 10, -2 }, { 2006, 10, -2 }, { 282, 10, -2 }, { -38, 10, -2 }, { 16, 10, -1 }, { -345, 10, -2 }, { -1039, 10, -2 }, { -52, 10, -2 }, { 52, 10, -2 }, { -3, 10, -2 }, { -169, 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 { 1165345, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3065, 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 "2010.05.05" }, value ivec { 1, 4, 5, 3, 2, 6 } } } } }, 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 -0.46", "10 -0.2", "11 -0.15", "12 0.23", "13 0.23", "14 -0.02", "15 0.05", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.19", "27 0.14", "3 -0.81", "34 0.15", "4 0.33", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.45", "6 -0.18", "7 0.27", "8 0.27", "9 -0.33" } }, { 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 { 52, 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 { "6", "1 3 cation", "1 4 cation", "5 4 6 9 10 11 rings", "6 1 3 7 8 12 13 rings", "6 14 19 20 24 25 26 rings", "6 15 17 18 21 22 23 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }