PC-Compounds ::= { { id { id cid 49829352 }, 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 { s, o, o, o, n, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32 }, aid2 { 8, 14, 13, 19, 10, 25, 10, 11, 14, 20, 25, 44, 14, 53, 10, 12, 12, 13, 15, 16, 17, 33, 18, 21, 34, 23, 35, 24, 36, 22, 37, 25, 38, 39, 27, 28, 22, 40, 41, 29, 42, 29, 43, 30, 31, 32, 30, 45, 31, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 1, lbottom 10, right 12, rtop 9, rbottom 33, 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 }, conformers { { x { { 11221, 10, -4 }, { 33424, 10, -4 }, { -643, 10, -3 }, { 13797, 10, -4 }, { -12168, 10, -4 }, { 9533, 10, -4 }, { -11365, 10, -4 }, { 10438, 10, -4 }, { 34858, 10, -4 }, { -3586, 10, -4 }, { -26365, 10, -4 }, { 20905, 10, -4 }, { 40636, 10, -4 }, { -5998, 10, -4 }, { 42463, 10, -4 }, { -31408, 10, -4 }, { -35094, 10, -4 }, { 54019, 10, -4 }, { 32128, 10, -4 }, { -4563, 10, -4 }, { 55846, 10, -4 }, { 61625, 10, -4 }, { -45183, 10, -4 }, { -48868, 10, -4 }, { 17436, 10, -4 }, { -32352, 10, -4 }, { -10941, 10, -4 }, { -12079, 10, -4 }, { -53912, 10, -4 }, { -24836, 10, -4 }, { -25973, 10, -4 }, { -47207, 10, -4 }, { 19373, 10, -4 }, { 38121, 10, -4 }, { -25001, 10, -4 }, { -31714, 10, -4 }, { 58684, 10, -4 }, { 37227, 10, -4 }, { 3625, 10, -3 }, { 6177, 10, -3 }, { 72052, 10, -4 }, { -49113, 10, -4 }, { -55677, 10, -4 }, { 14279, 10, -4 }, { -52, 10, -2 }, { -7861, 10, -4 }, { -64637, 10, -4 }, { -29693, 10, -4 }, { -31729, 10, -4 }, { -51126, 10, -4 }, { -51937, 10, -4 }, { -50178, 10, -4 }, { -4047, 10, -4 } }, y { { -13554, 10, -4 }, { 13772, 10, -4 }, { -12547, 10, -4 }, { 25052, 10, -4 }, { -15724, 10, -4 }, { 22733, 10, -4 }, { -18236, 10, -4 }, { -12808, 10, -4 }, { -10195, 10, -4 }, { -1384, 10, -3 }, { -17171, 10, -4 }, { -11372, 10, -4 }, { 2277, 10, -4 }, { -16007, 10, -4 }, { -21795, 10, -4 }, { -22851, 10, -4 }, { -12896, 10, -4 }, { 315, 10, -3 }, { 21991, 10, -4 }, { 23695, 10, -4 }, { -20923, 10, -4 }, { -8451, 10, -4 }, { -24257, 10, -4 }, { -14302, 10, -4 }, { 23478, 10, -4 }, { 25591, 10, -4 }, { 22723, 10, -4 }, { 25615, 10, -4 }, { -19984, 10, -4 }, { 2367, 10, -3 }, { 26563, 10, -4 }, { 26604, 10, -4 }, { -10937, 10, -4 }, { -316, 10, -2 }, { -26765, 10, -4 }, { -7868, 10, -4 }, { 12803, 10, -4 }, { 17825, 10, -4 }, { 31881, 10, -4 }, { -29955, 10, -4 }, { -7771, 10, -4 }, { -28773, 10, -4 }, { -10843, 10, -4 }, { 21351, 10, -4 }, { 21209, 10, -4 }, { 26444, 10, -4 }, { -21067, 10, -4 }, { 229, 10, -2 }, { 2806, 10, -3 }, { 20392, 10, -4 }, { 23119, 10, -4 }, { 3699, 10, -3 }, { -17977, 10, -4 } }, z { { -14369, 10, -4 }, { 5847, 10, -4 }, { 19387, 10, -4 }, { -20653, 10, -4 }, { -3384, 10, -4 }, { 2359, 10, -4 }, { -273, 10, -2 }, { 2726, 10, -4 }, { 6858, 10, -4 }, { 7545, 10, -4 }, { -1637, 10, -4 }, { 10874, 10, -4 }, { 4494, 10, -4 }, { -15801, 10, -4 }, { 5391, 10, -4 }, { 10061, 10, -4 }, { -11641, 10, -4 }, { 66, 10, -3 }, { -5731, 10, -4 }, { 3146, 10, -4 }, { 1557, 10, -4 }, { -808, 10, -4 }, { 11757, 10, -4 }, { -9947, 10, -4 }, { -9039, 10, -4 }, { 4693, 10, -4 }, { 15514, 10, -4 }, { -8447, 10, -4 }, { 1752, 10, -4 }, { 16287, 10, -4 }, { -7672, 10, -4 }, { 5521, 10, -4 }, { 21637, 10, -4 }, { 7203, 10, -4 }, { 17893, 10, -4 }, { -20635, 10, -4 }, { -1124, 10, -4 }, { -145, 10, -2 }, { -3504, 10, -4 }, { 419, 10, -4 }, { -3772, 10, -4 }, { 20819, 10, -4 }, { -1767, 10, -3 }, { 11256, 10, -4 }, { 24619, 10, -4 }, { -18364, 10, -4 }, { 3075, 10, -4 }, { 25979, 10, -4 }, { -1677, 10, -3 }, { 13647, 10, -4 }, { -3724, 10, -4 }, { 7278, 10, -4 }, { -34485, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F855E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 107447, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45673, 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 { "104564 63 18341617079030344817", "1100329 8 18337672997318921121", "11513181 2 17988641831142431127", "11578080 2 17201381593038788087", "12107698 1 18411136952464499026", "12156800 1 18126032431935506813", "12166972 35 17749391515569053511", "12422481 6 18270981084643728561", "12467345 10 18408601457059700169", "12788726 201 18128271162116723972", "13140716 1 18411983524730638008", "14464042 87 18340772644813738144", "14840074 17 17987522682934382119", "15297060 5 17773877502417924729", "17492 54 18048856538815318085", "20905425 154 18340498875794353141", "21033648 29 17774140345647657410", "21133410 90 17418368117416948433", "21236236 1 18412543180422700034", "22121540 332 15981212862629960443", "22182313 1 17702960123102016254", "23227448 37 18335984147131219697", "23559900 14 17968370272916387739", "3052486 1 18340220600241061886", "338550 245 18333739017792602805", "350125 39 18412265042820331104", "38695281 34 17905328425440256801", "469060 322 17240759554236916950", "5104073 3 18339348688010989138", "5171179 24 17773856753563215401", "581034 39 17561092418666796943", "6287921 2 17268082241930357025" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62984, 10, -2 }, { 1136, 10, -2 }, { 425, 10, -2 }, { 166, 10, -2 }, { 731, 10, -2 }, { 224, 10, -2 }, { -52, 10, -2 }, { -502, 10, -2 }, { 148, 10, -2 }, { -346, 10, -2 }, { -2, 10, -2 }, { -81, 10, -2 }, { -2, 10, -1 }, { -99, 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 { 1364085, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3448, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 62, 28, 23, 58, 100, 39, 64, 29, 97, 30, 47, 8, 40, 17, 38, 91, 99, 61, 22, 74, 73, 13, 42, 3, 59, 96, 7, 49, 50, 24, 90, 68, 34, 79, 94, 36, 89, 12, 53, 33, 14, 9, 69, 93, 5, 87, 45, 70, 10, 77, 19, 80, 71, 85, 86, 48, 84, 55, 57, 81, 83, 78, 41, 63, 95, 88, 26, 98, 66, 4, 56, 54, 65, 25, 21, 27, 72, 51, 67, 37, 92, 31, 44, 6, 76, 20, 35, 15, 60, 16, 82, 11, 2, 46, 52, 75, 43, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.24", "10 0.62", "11 0.12", "12 -0.18", "13 0.08", "14 0.65", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.34", "2 -0.36", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.57", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.14", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.24", "53 0.4", "6 -0.55", "7 -0.85", "8 0.12", "9 0.03" } }, { 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 { 74, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "5 1 5 8 10 14 rings", "6 11 16 17 23 24 29 rings", "6 20 26 27 28 30 31 rings", "6 9 13 15 18 21 22 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 2 } } }