PC-Compounds ::= { { id { id cid 68252278 }, 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 }, element { o, n, n, n, n, n, n, 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, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 11, 22, 8, 13, 26, 5, 9, 17, 13, 14, 16, 14, 21, 18, 36, 37, 11, 12, 23, 10, 15, 14, 16, 24, 25, 27, 28, 29, 19, 18, 30, 31, 20, 32, 20, 21, 33, 34, 35, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 12, bottom 11, below 23, 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 }, conformers { { x { { 44005, 10, -4 }, { 29298, 10, -4 }, { -34889, 10, -4 }, { 5675, 10, -4 }, { -40168, 10, -4 }, { -3607, 10, -4 }, { -14076, 10, -4 }, { 28245, 10, -4 }, { -21161, 10, -4 }, { -17725, 10, -4 }, { 41376, 10, -4 }, { 24829, 10, -4 }, { 17977, 10, -4 }, { -4514, 10, -4 }, { -14032, 10, -4 }, { -2979, 10, -3 }, { -41607, 10, -4 }, { -20426, 10, -4 }, { 20259, 10, -4 }, { -34843, 10, -4 }, { 8979, 10, -4 }, { 56194, 10, -4 }, { 20399, 10, -4 }, { 40673, 10, -4 }, { 49668, 10, -4 }, { 37903, 10, -4 }, { 32423, 10, -4 }, { 15197, 10, -4 }, { 24223, 10, -4 }, { -3387, 10, -4 }, { -31541, 10, -4 }, { -52264, 10, -4 }, { 30184, 10, -4 }, { -39962, 10, -4 }, { 9773, 10, -4 }, { -411, 10, -3 }, { -19305, 10, -4 }, { 55754, 10, -4 }, { 64617, 10, -4 }, { 5769, 10, -3 } }, y { { 14744, 10, -4 }, { -6634, 10, -4 }, { 196, 10, -3 }, { -925, 10, -3 }, { -1033, 10, -3 }, { -29971, 10, -4 }, { 36842, 10, -4 }, { 6673, 10, -4 }, { 1095, 10, -4 }, { -1216, 10, -3 }, { 14103, 10, -4 }, { 6047, 10, -4 }, { -1451, 10, -3 }, { -17407, 10, -4 }, { 13094, 10, -4 }, { -18667, 10, -4 }, { 14194, 10, -4 }, { 25013, 10, -4 }, { -27246, 10, -4 }, { 25483, 10, -4 }, { -34595, 10, -4 }, { 21523, 10, -4 }, { 12135, 10, -4 }, { 24283, 10, -4 }, { 8944, 10, -4 }, { -11745, 10, -4 }, { 484, 10, -4 }, { 1157, 10, -4 }, { 16125, 10, -4 }, { 12736, 10, -4 }, { -29209, 10, -4 }, { 14071, 10, -4 }, { -31353, 10, -4 }, { 35044, 10, -4 }, { -44711, 10, -4 }, { 36932, 10, -4 }, { 45511, 10, -4 }, { 31822, 10, -4 }, { 16243, 10, -4 }, { 21744, 10, -4 } }, z { { -7876, 10, -4 }, { 3394, 10, -4 }, { 1656, 10, -4 }, { 1912, 10, -4 }, { 4138, 10, -4 }, { -6165, 10, -4 }, { -6418, 10, -4 }, { 8435, 10, -4 }, { -707, 10, -4 }, { 323, 10, -4 }, { 6095, 10, -4 }, { 23266, 10, -4 }, { 164, 10, -4 }, { -1401, 10, -4 }, { -3488, 10, -4 }, { 3307, 10, -4 }, { 134, 10, -3 }, { -3822, 10, -4 }, { -4635, 10, -4 }, { -1286, 10, -4 }, { -7665, 10, -4 }, { -10567, 10, -4 }, { 3051, 10, -4 }, { 10114, 10, -4 }, { 11104, 10, -4 }, { 5119, 10, -4 }, { 28882, 10, -4 }, { 25045, 10, -4 }, { 27513, 10, -4 }, { -5525, 10, -4 }, { 4945, 10, -4 }, { 3273, 10, -4 }, { -6002, 10, -4 }, { -1556, 10, -4 }, { -11501, 10, -4 }, { -8204, 10, -4 }, { -6544, 10, -4 }, { -6897, 10, -4 }, { -5992, 10, -4 }, { -21395, 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 "0411727600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 634856, 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 { 5099, 10, -2 } }, { 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 18130238149753092810", "10411042 1 17402333071465470550", "10498660 4 18409165523757593452", "10608611 8 18195806254792650663", "10616163 171 18408323314914593537", "10670039 82 18335707182619516380", "10759866 29 18260825995381549000", "10871710 139 18268425909540991447", "10906281 52 18335145302281301485", "11615756 256 18340767018443692201", "12390115 104 18271823331545763401", "12403260 363 18194664991661306643", "12596602 18 17095518556100346224", "13140716 1 18265056830178697963", "14114211 80 18129399200943361601", "14223421 5 18339080363659771963", "14251757 5 18196664106096725940", "14341114 328 17530960336803855008", "14466204 15 17832416497776799882", "14787075 74 17388821073954583339", "14790565 3 18266751344594988005", "14957384 54 17316178260510344052", "15575132 122 18187929542174659796", "19784866 170 18410300232905831467", "20101258 96 17399246738199647602", "23114952 82 18058741186592175830", "23366157 5 18116714015362036914", "23536364 44 17700155222343369620", "23559900 14 18125149438167491907", "350125 39 18339645529795257978", "3524813 1 18058723735944503363", "5252454 2 18202001027488035203", "53794403 172 17903076629452209541", "54672768 99 18122337983046742996", "6287921 2 18264217919559202476", "7097593 13 17391334226886748235", "7808743 9 18266741458117563248", "81228 2 17407650262294187730", "9709674 26 18125157130992288167", "9981440 41 18335139816959790386" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41699, 10, -2 }, { 883, 10, -2 }, { 423, 10, -2 }, { 109, 10, -2 }, { 602, 10, -2 }, { 52, 10, -2 }, { -5, 10, -1 }, { -704, 10, -2 }, { 51, 10, -2 }, { -19, 10, -2 }, { 147, 10, -2 }, { 12, 10, -1 }, { -3, 10, -1 }, { 21, 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 { 898413, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2291, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 78, 44, 21, 103, 77, 105, 107, 7, 58, 95, 41, 43, 91, 12, 49, 10, 38, 6, 66, 51, 57, 29, 17, 19, 2, 74, 13, 37, 101, 40, 99, 47, 90, 73, 71, 45, 84, 85, 86, 39, 106, 5, 93, 96, 70, 20, 88, 100, 83, 52, 8, 54, 33, 64, 61, 50, 22, 25, 60, 76, 18, 92, 4, 81, 87, 102, 72, 97, 9, 24, 67, 69, 89, 34, 62, 27, 3, 104, 53, 94, 11, 65, 42, 59, 23, 75, 46, 48, 28, 68, 14, 35, 16, 15, 30, 36, 32, 56, 31, 63, 26, 55, 82, 79, 80, 98 } } } } }, 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 -0.05", "11 0.28", "13 0.41", "14 0.67", "15 -0.11", "16 0.14", "17 -0.18", "18 0.1", "19 -0.15", "2 -0.87", "20 -0.15", "21 0.16", "22 0.28", "26 0.4", "3 0.6", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.4", "4 -0.62", "5 -0.71", "6 -0.62", "7 -0.9", "8 0.37", "9 -0.2" } }, { 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 { 5, 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 1 acceptor", "1 2 donor", "1 5 acceptor", "1 7 cation", "1 7 donor", "3 2 4 13 cation", "3 4 6 14 cation", "5 3 5 9 10 16 rings", "6 3 9 15 17 18 20 rings", "6 4 6 13 14 19 21 rings" } } }, count { heavy-atom 22, 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 12 } } }