PC-Compounds ::= { { id { id cid 442538 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 11, 12, 12, 14, 8, 34, 9, 35, 10, 36, 13, 42, 23, 47, 9, 10, 24, 11, 25, 12, 26, 13, 27, 28, 29, 30, 15, 17, 31, 16, 32, 33, 18, 37, 38, 39, 40, 41, 19, 20, 21, 43, 22, 44, 23, 45, 23, 46 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 10, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 8, bottom 11, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 12, bottom 8, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 9, bottom 13, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 2, bottom 10, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 15, bottom 17, below 31, parity clockwise, 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 }, conformers { { x { { 19734, 10, -4 }, { 7949, 10, -4 }, { 52308, 10, -4 }, { 55163, 10, -4 }, { 32245, 10, -4 }, { 19629, 10, -4 }, { -74127, 10, -4 }, { 44236, 10, -4 }, { 42671, 10, -4 }, { 30663, 10, -4 }, { 32113, 10, -4 }, { 20666, 10, -4 }, { 29534, 10, -4 }, { 191, 10, -4 }, { -14686, 10, -4 }, { -18818, 10, -4 }, { 3358, 10, -4 }, { -33602, 10, -4 }, { -38569, 10, -4 }, { -41978, 10, -4 }, { -52242, 10, -4 }, { -55652, 10, -4 }, { -60785, 10, -4 }, { 49611, 10, -4 }, { 3995, 10, -3 }, { 26822, 10, -4 }, { 35244, 10, -4 }, { 24028, 10, -4 }, { 25796, 10, -4 }, { 38554, 10, -4 }, { 246, 10, -3 }, { -17168, 10, -4 }, { -20699, 10, -4 }, { 60792, 10, -4 }, { 5763, 10, -3 }, { 23451, 10, -4 }, { -13278, 10, -4 }, { -15768, 10, -4 }, { 1434, 10, -4 }, { 13911, 10, -4 }, { -2671, 10, -4 }, { 11685, 10, -4 }, { -31997, 10, -4 }, { -38077, 10, -4 }, { -56116, 10, -4 }, { -62257, 10, -4 }, { -75914, 10, -4 } }, y { { -7281, 10, -4 }, { 12856, 10, -4 }, { 10395, 10, -4 }, { -15274, 10, -4 }, { 26843, 10, -4 }, { -32853, 10, -4 }, { -421, 10, -3 }, { 6116, 10, -4 }, { -9065, 10, -4 }, { 13124, 10, -4 }, { -14043, 10, -4 }, { 6756, 10, -4 }, { -28999, 10, -4 }, { 13008, 10, -4 }, { 12355, 10, -4 }, { -639, 10, -4 }, { 25714, 10, -4 }, { -1592, 10, -4 }, { 3264, 10, -4 }, { -7311, 10, -4 }, { 238, 10, -3 }, { -8195, 10, -4 }, { -3348, 10, -4 }, { 9005, 10, -4 }, { -11836, 10, -4 }, { 12926, 10, -4 }, { -12199, 10, -4 }, { 854, 10, -3 }, { -31412, 10, -4 }, { -34882, 10, -4 }, { 4262, 10, -4 }, { 20799, 10, -4 }, { 13556, 10, -4 }, { 568, 10, -3 }, { -12922, 10, -4 }, { 30983, 10, -4 }, { -1673, 10, -4 }, { -9245, 10, -4 }, { 34602, 10, -4 }, { 26133, 10, -4 }, { 2638, 10, -3 }, { -27526, 10, -4 }, { 776, 10, -3 }, { -11093, 10, -4 }, { 6196, 10, -4 }, { -12664, 10, -4 }, { -383, 10, -4 } }, z { { -1087, 10, -4 }, { -1212, 10, -4 }, { 16609, 10, -4 }, { 3625, 10, -4 }, { 2646, 10, -4 }, { -11171, 10, -4 }, { 8199, 10, -4 }, { 5629, 10, -4 }, { 6544, 10, -4 }, { 6254, 10, -4 }, { -3355, 10, -4 }, { -3398, 10, -4 }, { -1815, 10, -4 }, { -13093, 10, -4 }, { -9417, 10, -4 }, { -2354, 10, -4 }, { -20878, 10, -4 }, { 465, 10, -4 }, { 12463, 10, -4 }, { -8991, 10, -4 }, { 15071, 10, -4 }, { -6383, 10, -4 }, { 5649, 10, -4 }, { -3487, 10, -4 }, { 16802, 10, -4 }, { 16529, 10, -4 }, { -13723, 10, -4 }, { -13705, 10, -4 }, { 8191, 10, -4 }, { -3724, 10, -4 }, { -19341, 10, -4 }, { -2848, 10, -4 }, { -18521, 10, -4 }, { 15994, 10, -4 }, { -5482, 10, -4 }, { 3014, 10, -4 }, { 7067, 10, -4 }, { -8455, 10, -4 }, { -14765, 10, -4 }, { -23748, 10, -4 }, { -29988, 10, -4 }, { -941, 10, -3 }, { 19851, 10, -4 }, { -18396, 10, -4 }, { 24481, 10, -4 }, { -13764, 10, -4 }, { 16961, 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 "0006C0AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 586012, 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 { 66035, 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 { "10076449 9 18338803313406984322", "10670039 82 13182756852413464018", "114674 6 18261959548493631090", "12107183 9 17554624893793023635", "12236239 1 17775564256281503959", "12363563 72 17385730179212296109", "12516196 113 18040434404026129741", "12596602 18 17203606016667638475", "12633257 1 18272366473157468742", "12778500 126 17775012241277759265", "12892183 10 18201721704453879025", "13402501 40 18187365415394833346", "13533116 47 18343868818645604443", "13544653 18 18335138691683581165", "13583140 156 17488726914075788025", "13685833 64 17749112205872713569", "13914758 101 18410289191415611221", "14252887 29 18260829297562676068", "14341114 176 18202283593407732704", "14341114 328 17489870448854058307", "14386348 63 17748545939782650467", "14840074 17 18410572911425686022", "14849402 71 17916857054318786056", "14863182 85 18408047316606624886", "15142526 21 17413294012445435144", "15183329 4 16009025065236821557", "1813 80 17967823716953044245", "193927 3 17530688701502403533", "1979834 28 18409732880415661926", "20397935 70 18412272735476075215", "20403669 9 17894348869569572651", "20511986 3 17917698107419358671", "20645477 70 18261106391725382117", "21197605 99 18194967563523247707", "21315764 119 14201663227133574587", "21623969 137 18334297573930936627", "22224240 67 18270953657130405408", "23424782 7 10519690212660825717", "239999 70 17603867836155504504", "3004659 81 16370447752162748974", "314173 85 17967531264013739261", "345986 75 18128811954475810099", "3633792 109 18341039737147520799", "4340502 62 18060698420484694642", "465052 167 17894624864505747360", "5104073 3 18266728104995902816", "5758199 1 18130500951056220576", "7808743 9 13469820676919249088", "8863177 126 16227192464475432705", "9971528 1 18187648033107118861" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43224, 10, -2 }, { 1529, 10, -2 }, { 259, 10, -2 }, { 14, 10, -1 }, { 1683, 10, -2 }, { 65, 10, -2 }, { -7, 10, -2 }, { 479, 10, -2 }, { 647, 10, -2 }, { -403, 10, -2 }, { -12, 10, -1 }, { 35, 10, -2 }, { -51, 10, -2 }, { 67, 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 { 888318, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2469, 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 "2012.02.08" }, value ivec { 1, 132, 81, 43, 58, 100, 124, 164, 84, 174, 171, 156, 128, 82, 113, 57, 173, 98, 56, 148, 29, 32, 91, 139, 6, 175, 19, 111, 153, 54, 48, 168, 34, 110, 106, 176, 108, 76, 35, 154, 40, 144, 102, 7, 157, 123, 103, 72, 120, 94, 33, 4, 135, 23, 25, 28, 116, 88, 99, 11, 5, 158, 78, 83, 136, 46, 90, 20, 145, 27, 18, 147, 142, 177, 37, 134, 137, 24, 117, 55, 17, 89, 67, 3, 73, 62, 13, 152, 162, 80, 60, 79, 161, 10, 131, 95, 109, 64, 30, 92, 180, 15, 75, 115, 66, 93, 8, 61, 41, 51, 150, 155, 167, 119, 181, 133, 71, 59, 45, 179, 165, 112, 127, 138, 36, 125, 85, 170, 96, 130, 87, 121, 31, 166, 9, 86, 68, 70, 12, 105, 42, 143, 22, 114, 44, 122, 52, 47, 172, 77, 74, 178, 65, 129, 118, 160, 101, 16, 149, 126, 107, 97, 151, 104, 38, 140, 26, 163, 39, 2, 69, 53, 169, 50, 21, 159, 146, 63, 141, 49, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.28", "16 0.14", "18 -0.14", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "3 -0.68", "34 0.4", "35 0.4", "36 0.4", "4 -0.68", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.45", "5 -0.68", "6 -0.68", "7 -0.53", "8 0.28", "9 0.28" } }, { 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 { 72, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 donor", "6 1 8 9 10 11 12 rings", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }