PC-Compounds ::= { { id { id cid 53364528 }, 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, 54, 55, 56, 57, 58 }, element { cl, o, n, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 29, 13, 7, 11, 13, 5, 13, 17, 6, 20, 8, 12, 34, 9, 35, 36, 10, 37, 38, 11, 39, 40, 41, 42, 14, 43, 44, 15, 16, 18, 45, 19, 46, 20, 47, 21, 48, 21, 49, 22, 50, 23, 24, 26, 51, 27, 52, 26, 27, 28, 53, 54, 29, 30, 31, 32, 55, 33, 56, 33, 57, 58 }, order { single, double, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 12, below 34, parity any, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 61917, 10, -4 }, { -28851, 10, -4 }, { -40636, 10, -4 }, { -17421, 10, -4 }, { -16261, 10, -4 }, { -353, 10, -3 }, { -45102, 10, -4 }, { -52031, 10, -4 }, { -63013, 10, -4 }, { -57618, 10, -4 }, { -50884, 10, -4 }, { -54008, 10, -4 }, { -29401, 10, -4 }, { -45847, 10, -4 }, { -42837, 10, -4 }, { -41278, 10, -4 }, { -4962, 10, -4 }, { -35256, 10, -4 }, { -33695, 10, -4 }, { 353, 10, -3 }, { -30686, 10, -4 }, { 17636, 10, -4 }, { 25958, 10, -4 }, { 23096, 10, -4 }, { 45202, 10, -4 }, { 39741, 10, -4 }, { 36878, 10, -4 }, { 59494, 10, -4 }, { 67933, 10, -4 }, { 64788, 10, -4 }, { 81665, 10, -4 }, { 7852, 10, -3 }, { 86959, 10, -4 }, { -36367, 10, -4 }, { -44519, 10, -4 }, { -56153, 10, -4 }, { -66972, 10, -4 }, { -71358, 10, -4 }, { -65743, 10, -4 }, { -50339, 10, -4 }, { -58204, 10, -4 }, { -46258, 10, -4 }, { -61597, 10, -4 }, { -59691, 10, -4 }, { -46589, 10, -4 }, { -4353, 10, -3 }, { -3486, 10, -4 }, { -32968, 10, -4 }, { -30131, 10, -4 }, { -24793, 10, -4 }, { 21927, 10, -4 }, { 16883, 10, -4 }, { 46088, 10, -4 }, { 40972, 10, -4 }, { 58375, 10, -4 }, { 88386, 10, -4 }, { 82644, 10, -4 }, { 97652, 10, -4 } }, y { { 1508, 10, -3 }, { 4959, 10, -4 }, { 12218, 10, -4 }, { 8081, 10, -4 }, { 13823, 10, -4 }, { 13212, 10, -4 }, { 6183, 10, -4 }, { 16678, 10, -4 }, { 24245, 10, -4 }, { 3017, 10, -3 }, { 1957, 10, -3 }, { -6056, 10, -4 }, { 7966, 10, -4 }, { -1813, 10, -3 }, { -20742, 10, -4 }, { -26729, 10, -4 }, { 442, 10, -3 }, { -31953, 10, -4 }, { -37938, 10, -4 }, { 7539, 10, -4 }, { -4055, 10, -3 }, { 535, 10, -3 }, { 13844, 10, -4 }, { -5282, 10, -4 }, { 1072, 10, -4 }, { 11704, 10, -4 }, { -742, 10, -3 }, { -1154, 10, -4 }, { 4739, 10, -4 }, { -9444, 10, -4 }, { 234, 10, -3 }, { -11842, 10, -4 }, { -5951, 10, -4 }, { 2636, 10, -4 }, { 23949, 10, -4 }, { 12047, 10, -4 }, { 32241, 10, -4 }, { 17487, 10, -4 }, { 3493, 10, -3 }, { 38019, 10, -4 }, { 12406, 10, -4 }, { 24361, 10, -4 }, { -4245, 10, -4 }, { -8452, 10, -4 }, { -14318, 10, -4 }, { -24794, 10, -4 }, { 62, 10, -4 }, { -34022, 10, -4 }, { -44631, 10, -4 }, { -49285, 10, -4 }, { 22216, 10, -4 }, { -12152, 10, -4 }, { 18424, 10, -4 }, { -15769, 10, -4 }, { -14129, 10, -4 }, { 6848, 10, -4 }, { -18297, 10, -4 }, { -782, 10, -3 } }, z { { -19825, 10, -4 }, { -23108, 10, -4 }, { -4104, 10, -4 }, { -407, 10, -3 }, { 8141, 10, -4 }, { 11839, 10, -4 }, { 8717, 10, -4 }, { 17508, 10, -4 }, { 1006, 10, -3 }, { -2919, 10, -4 }, { -11558, 10, -4 }, { 6174, 10, -4 }, { -11247, 10, -4 }, { 2527, 10, -4 }, { -10841, 10, -4 }, { 12513, 10, -4 }, { -864, 10, -3 }, { -14221, 10, -4 }, { 9134, 10, -4 }, { 1663, 10, -4 }, { -4234, 10, -4 }, { 1761, 10, -4 }, { 9053, 10, -4 }, { -543, 10, -3 }, { 1962, 10, -4 }, { 9153, 10, -4 }, { -533, 10, -3 }, { 2078, 10, -4 }, { -7336, 10, -4 }, { 11969, 10, -4 }, { -686, 10, -3 }, { 12444, 10, -4 }, { 303, 10, -3 }, { 14268, 10, -4 }, { 20867, 10, -4 }, { 26547, 10, -4 }, { 16421, 10, -4 }, { 7849, 10, -4 }, { -8517, 10, -4 }, { -503, 10, -4 }, { -15434, 10, -4 }, { -20269, 10, -4 }, { -1519, 10, -4 }, { 15264, 10, -4 }, { -18754, 10, -4 }, { 22967, 10, -4 }, { -18431, 10, -4 }, { -24634, 10, -4 }, { 16909, 10, -4 }, { -6867, 10, -4 }, { 14702, 10, -4 }, { -11122, 10, -4 }, { 14882, 10, -4 }, { -10971, 10, -4 }, { 19401, 10, -4 }, { -14119, 10, -4 }, { 20144, 10, -4 }, { 3401, 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 "032E473000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 964591, 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 { 3045, 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 { "10050765 1 18268989972165683976", "10299344 5 18187367623498211568", "11103572 155 18334576807367865682", "11135926 11 18336538322904734054", "11315181 36 12895063020835507641", "11524674 6 17846495946017824559", "11607047 191 18267878177675136641", "117089 54 17317899305836629691", "12082328 90 16660364757729471312", "12643181 29 18342171150953659866", "13782708 43 18341047536365297850", "14856354 85 18410576201613130317", "15021287 119 17458068170221733917", "15183329 4 17022894671278899690", "15230672 131 18336260125030437154", "15274700 242 17313095324405871635", "15352257 5 18409448098842108850", "15361156 5 18115877458626725171", "15444296 121 18412269436994290529", "1577012 14 18186805799248306212", "15799311 1 18335148600341853442", "17093844 174 17775278361535571457", "17324776 126 17552905635154413391", "20771845 165 17899409784792031093", "23516275 137 18044673996251320146", "23522609 53 18117584948946533580", "23559900 14 18272929423142668768", "24771293 8 17822854316571819900", "249057 3 18409448081546357381", "25223398 141 18339079401893046646", "335507 130 17749394776092484268", "3383291 50 17418085547212787079", "397830 11 17845079839881996280", "4073 2 18342453764318237002", "4403749 210 17988350572820835430", "44802255 64 17386272213666672399", "4616759 239 17775279452615936978", "484985 159 18338790234825685423", "4918590 53 16271916151811642922", "5104073 3 18200586008037637448", "58083652 198 14908172054776639234", "58260988 114 17096102397798406939", "58902169 19 17894634755963253380", "6009941 240 18201720630769889345", "6691757 9 18342462526489292859", "68570916 9 18188213203975279220" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6552, 10, -1 }, { 2356, 10, -2 }, { 355, 10, -2 }, { 157, 10, -2 }, { 4208, 10, -2 }, { 34, 10, -1 }, { 31, 10, -2 }, { -147, 10, -2 }, { -197, 10, -2 }, { -922, 10, -2 }, { -1, 10, -2 }, { -39, 10, -2 }, { -16, 10, -2 }, { -153, 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 { 1428885, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3553, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 122, 147, 149, 4, 27, 112, 64, 185, 143, 168, 98, 75, 108, 136, 101, 3, 45, 139, 181, 167, 38, 54, 42, 90, 189, 182, 179, 77, 58, 152, 51, 120, 155, 157, 144, 15, 37, 156, 117, 135, 154, 39, 121, 33, 142, 41, 131, 109, 150, 81, 34, 8, 30, 46, 125, 104, 169, 114, 127, 153, 44, 128, 32, 105, 93, 118, 53, 175, 141, 170, 28, 22, 107, 160, 60, 130, 162, 187, 119, 148, 40, 106, 71, 36, 89, 123, 186, 165, 17, 113, 19, 102, 164, 176, 49, 159, 25, 124, 116, 132, 63, 47, 23, 100, 68, 88, 65, 29, 115, 97, 76, 43, 31, 96, 134, 70, 66, 24, 137, 91, 129, 87, 138, 52, 73, 9, 18, 126, 69, 57, 146, 20, 11, 166, 173, 7, 174, 95, 103, 2, 133, 188, 50, 110, 59, 61, 16, 80, 161, 184, 190, 178, 67, 84, 145, 55, 35, 82, 26, 5, 163, 151, 85, 48, 13, 10, 171, 180, 12, 6, 62, 14, 86, 140, 92, 183, 56, 79, 111, 78, 99, 172, 74, 94, 83, 158, 21, 177, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "11 0.3", "12 0.14", "13 0.64", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.3", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.17", "21 -0.15", "22 0.05", "23 -0.15", "24 -0.15", "26 -0.15", "27 -0.15", "29 0.18", "3 -0.66", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 0.56", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.42", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.23", "7 0.3" } }, { 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 { "6", "1 2 acceptor", "5 4 5 6 17 20 rings", "6 14 15 16 18 19 21 rings", "6 22 23 24 25 26 27 rings", "6 28 29 30 31 32 33 rings", "6 3 7 8 9 10 11 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }