PC-Compounds ::= { { id { id cid 53731622 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 8, 11, 14, 22, 18, 23, 21, 41, 21, 7, 8, 15, 9, 10, 24, 25, 12, 26, 13, 27, 16, 17, 14, 28, 14, 29, 21, 30, 18, 31, 19, 32, 20, 20, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 7, lbottom 8, right 15, rtop 21, rbottom 30, 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 }, conformers { { x { { -11148, 10, -4 }, { 42468, 10, -4 }, { -45631, 10, -4 }, { 177, 10, -2 }, { -3209, 10, -4 }, { 1211, 10, -3 }, { 2006, 10, -3 }, { -1472, 10, -4 }, { 32315, 10, -4 }, { 15332, 10, -4 }, { -22016, 10, -4 }, { 39843, 10, -4 }, { 2286, 10, -3 }, { 35116, 10, -4 }, { 16498, 10, -4 }, { -28373, 10, -4 }, { -2672, 10, -3 }, { -39433, 10, -4 }, { -37781, 10, -4 }, { -44138, 10, -4 }, { 8881, 10, -4 }, { 37041, 10, -4 }, { -40301, 10, -4 }, { -78, 10, -3 }, { -4454, 10, -4 }, { 36145, 10, -4 }, { 5876, 10, -4 }, { 49379, 10, -4 }, { 18611, 10, -4 }, { 26507, 10, -4 }, { -24235, 10, -4 }, { -22249, 10, -4 }, { -41487, 10, -4 }, { -52757, 10, -4 }, { 27623, 10, -4 }, { 36054, 10, -4 }, { 44185, 10, -4 }, { -46442, 10, -4 }, { -30065, 10, -4 }, { -41086, 10, -4 }, { 13201, 10, -4 } }, y { { -10313, 10, -4 }, { 32074, 10, -4 }, { 22249, 10, -4 }, { -4965, 10, -3 }, { -40671, 10, -4 }, { -15235, 10, -4 }, { -2828, 10, -4 }, { -14489, 10, -4 }, { -2708, 10, -4 }, { 8783, 10, -4 }, { -3493, 10, -4 }, { 9021, 10, -4 }, { 20513, 10, -4 }, { 20632, 10, -4 }, { -26683, 10, -4 }, { 6015, 10, -4 }, { -6054, 10, -4 }, { 12962, 10, -4 }, { 893, 10, -4 }, { 10401, 10, -4 }, { -39367, 10, -4 }, { 43578, 10, -4 }, { 2437, 10, -3 }, { -7418, 10, -4 }, { -24101, 10, -4 }, { -11648, 10, -4 }, { 8899, 10, -4 }, { 9057, 10, -4 }, { 29158, 10, -4 }, { -27036, 10, -4 }, { 7558, 10, -4 }, { -13559, 10, -4 }, { -1143, 10, -4 }, { 15772, 10, -4 }, { 46725, 10, -4 }, { 42033, 10, -4 }, { 51754, 10, -4 }, { 32069, 10, -4 }, { 28247, 10, -4 }, { 15361, 10, -4 }, { -5835, 10, -3 } }, z { { 2674, 10, -4 }, { -2568, 10, -4 }, { 8741, 10, -4 }, { 589, 10, -3 }, { 6761, 10, -4 }, { -368, 10, -4 }, { -957, 10, -4 }, { -688, 10, -3 }, { -7618, 10, -4 }, { 5158, 10, -4 }, { -213, 10, -3 }, { -8161, 10, -4 }, { 4616, 10, -4 }, { -2044, 10, -4 }, { 5194, 10, -4 }, { 5853, 10, -4 }, { -1501, 10, -3 }, { 957, 10, -4 }, { -19905, 10, -4 }, { -11922, 10, -4 }, { 6015, 10, -4 }, { 3898, 10, -4 }, { 21806, 10, -4 }, { -1528, 10, -3 }, { -11215, 10, -4 }, { -12481, 10, -4 }, { 10511, 10, -4 }, { -1337, 10, -3 }, { 9601, 10, -4 }, { 9455, 10, -4 }, { 15764, 10, -4 }, { -21457, 10, -4 }, { -2991, 10, -3 }, { -15786, 10, -4 }, { -723, 10, -4 }, { 14697, 10, -4 }, { 248, 10, -3 }, { 2659, 10, -3 }, { 21396, 10, -4 }, { 27985, 10, -4 }, { 6445, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0333E12600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 937834, 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 { 40655, 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 { "10165383 225 18042710354229930814", "10498660 4 18335973272464411405", "10906281 52 18341344340465221582", "10937287 8 18337388356755803060", "11049842 53 16628842751804683719", "11265709 11 17616530662422858210", "12553582 1 17761208808878636959", "12730499 353 18334296457529505439", "12788726 201 17762318611168686110", "13009979 54 17557136208263141171", "13134695 92 17903344918857754551", "13590594 115 17617660960217293906", "138480 1 18049156662149260682", "13878862 14 17900806173017664701", "14466204 15 18265320738839297320", "14713325 29 17618228746783996744", "14848178 96 18339637944767482076", "15142526 21 18410578422121933889", "15842332 3 18058152948335519903", "17868525 174 17687179786386465417", "1813 80 17550667712353050271", "19784866 34 18410293626940369796", "21041028 32 17543916698036127922", "21864079 5 18343306976356324249", "22122407 14 17907596739756630009", "22182937 141 18121785199069732916", "2255824 54 18267576918945085655", "22849341 161 17693103959105309347", "23598291 2 18057876949252116639", "23845131 108 18334019410680135531", "283562 15 18121494928253733783", "38570 142 18198931165180056412", "3886686 26 17906131344180019570", "474 4 18410569565983576905", "56616090 278 18197799716391264295", "633830 44 18343306967676439972", "6442390 28 18263089970816075383", "7615 1 17986371318804673519", "7808743 9 17829326131621516876", "84936 182 18342166765480827202", "9981440 41 18264475347003304603" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44398, 10, -2 }, { 92, 10, -1 }, { 555, 10, -2 }, { 138, 10, -2 }, { 468, 10, -2 }, { 427, 10, -2 }, { -4, 10, -2 }, { -1066, 10, -2 }, { -104, 10, -2 }, { -581, 10, -2 }, { 255, 10, -2 }, { 191, 10, -2 }, { -4, 10, -1 }, { -156, 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 { 940881, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2486, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 186, 121, 34, 71, 15, 117, 147, 166, 192, 120, 167, 116, 174, 65, 60, 24, 197, 28, 172, 145, 84, 23, 189, 36, 179, 130, 12, 97, 59, 196, 92, 93, 200, 6, 198, 101, 91, 165, 103, 81, 163, 190, 173, 151, 153, 86, 156, 184, 13, 51, 7, 112, 61, 180, 199, 55, 155, 150, 129, 168, 177, 10, 17, 29, 194, 30, 181, 107, 5, 137, 131, 133, 8, 122, 169, 188, 42, 191, 149, 11, 49, 144, 138, 54, 187, 126, 106, 85, 195, 58, 87, 119, 41, 115, 135, 182, 146, 89, 170, 175, 98, 99, 9, 114, 183, 39, 45, 124, 127, 47, 140, 31, 44, 193, 157, 62, 176, 1, 108, 102, 3, 136, 27, 113, 33, 25, 123, 4, 68, 82, 80, 50, 154, 95, 100, 67, 37, 143, 158, 26, 141, 88, 56, 77, 22, 21, 139, 73, 53, 64, 40, 105, 128, 132, 104, 16, 164, 69, 76, 171, 32, 18, 109, 46, 38, 20, 52, 159, 14, 125, 185, 90, 178, 74, 35, 43, 160, 79, 48, 162, 75, 57, 78, 19, 134, 72, 142, 118, 111, 161, 148, 110, 83, 94, 63, 70, 152, 66, 96 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.71", "22 0.28", "23 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.65", "41 0.5", "5 -0.57", "6 -0.17", "7 0.03", "8 0.42", "9 -0.15" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 21 anion", "6 11 16 17 18 19 20 rings", "6 7 9 10 12 13 14 rings" } } }, count { heavy-atom 23, 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 1 } } }