PC-Compounds ::= { { id { id cid 16745402 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 26, 26, 26 }, aid2 { 8, 15, 13, 26, 11, 35, 13, 15, 24, 41, 25, 42, 9, 10, 13, 12, 27, 28, 11, 14, 15, 16, 17, 18, 19, 20, 29, 21, 30, 22, 31, 23, 32, 24, 33, 24, 34, 25, 36, 25, 37, 38, 39, 40 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 10, below 13, 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 }, conformers { { x { { -8632, 10, -4 }, { 2426, 10, -4 }, { 25142, 10, -4 }, { -13012, 10, -4 }, { -211, 10, -3 }, { -62101, 10, -4 }, { 54529, 10, -4 }, { -1802, 10, -4 }, { -7535, 10, -4 }, { 12583, 10, -4 }, { 13822, 10, -4 }, { -22061, 10, -4 }, { -4972, 10, -4 }, { 23586, 10, -4 }, { 446, 10, -4 }, { -25616, 10, -4 }, { -31962, 10, -4 }, { 30319, 10, -4 }, { 27256, 10, -4 }, { -39071, 10, -4 }, { -45419, 10, -4 }, { 4072, 10, -3 }, { 37659, 10, -4 }, { -48973, 10, -4 }, { 44392, 10, -4 }, { 385, 10, -4 }, { -1993, 10, -4 }, { -6577, 10, -4 }, { -18039, 10, -4 }, { -29331, 10, -4 }, { 27697, 10, -4 }, { 22109, 10, -4 }, { -41778, 10, -4 }, { -53037, 10, -4 }, { 22451, 10, -4 }, { 45943, 10, -4 }, { 4042, 10, -3 }, { 6728, 10, -4 }, { -10059, 10, -4 }, { 328, 10, -3 }, { -67559, 10, -4 }, { 5571, 10, -3 } }, y { { -19364, 10, -4 }, { 10387, 10, -4 }, { -31171, 10, -4 }, { -5773, 10, -4 }, { -41435, 10, -4 }, { 14021, 10, -4 }, { 26601, 10, -4 }, { -6675, 10, -4 }, { 1748, 10, -4 }, { -1035, 10, -3 }, { -23666, 10, -4 }, { 5014, 10, -4 }, { -893, 10, -4 }, { -681, 10, -4 }, { -29531, 10, -4 }, { 16593, 10, -4 }, { -3538, 10, -4 }, { 4178, 10, -4 }, { 3625, 10, -4 }, { 19619, 10, -4 }, { -512, 10, -4 }, { 13341, 10, -4 }, { 12789, 10, -4 }, { 11069, 10, -4 }, { 17647, 10, -4 }, { 16956, 10, -4 }, { 11154, 10, -4 }, { -3521, 10, -4 }, { 23434, 10, -4 }, { -12584, 10, -4 }, { 828, 10, -4 }, { -73, 10, -4 }, { 28667, 10, -4 }, { -7256, 10, -4 }, { -40514, 10, -4 }, { 1707, 10, -3 }, { 16067, 10, -4 }, { 25856, 10, -4 }, { 20055, 10, -4 }, { 10351, 10, -4 }, { 7037, 10, -4 }, { 28462, 10, -4 } }, z { { -897, 10, -4 }, { -16175, 10, -4 }, { 1427, 10, -4 }, { -22022, 10, -4 }, { -83, 10, -3 }, { 2146, 10, -4 }, { 7011, 10, -4 }, { -695, 10, -4 }, { 10609, 10, -4 }, { 794, 10, -4 }, { 634, 10, -4 }, { 8344, 10, -4 }, { -14195, 10, -4 }, { 2428, 10, -4 }, { -467, 10, -4 }, { 1425, 10, -4 }, { 1318, 10, -3 }, { -8781, 10, -4 }, { 15178, 10, -4 }, { -656, 10, -4 }, { 11099, 10, -4 }, { -7241, 10, -4 }, { 16718, 10, -4 }, { 4181, 10, -4 }, { 5508, 10, -4 }, { -28724, 10, -4 }, { 11766, 10, -4 }, { 20202, 10, -4 }, { -2291, 10, -4 }, { 18599, 10, -4 }, { -18786, 10, -4 }, { 24013, 10, -4 }, { -603, 10, -3 }, { 14918, 10, -4 }, { 108, 10, -3 }, { -16009, 10, -4 }, { 26705, 10, -4 }, { -28966, 10, -4 }, { -29737, 10, -4 }, { -36952, 10, -4 }, { 6154, 10, -4 }, { 16484, 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 "00FF83BA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 701028, 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 { 40597, 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 18409456877755118948", "10493431 412 18338234976530391152", "11370993 70 18409450275931260883", "11961588 58 15913034452551437200", "12173636 292 18340484594685027020", "12422481 6 17894620431682928668", "12788726 201 17614859829775912102", "13004483 165 7925637674380593336", "13140716 1 17471012952539071426", "13965767 371 18187916305544109616", "14142880 1 18191296289939150230", "14787075 74 18059009605089488867", "15338160 23 17905886238760270800", "15342168 16 18409444808443290900", "15849732 13 17130419078713276870", "1601671 61 17968111814500273924", "16945 1 18267580389304774570", "17492 54 16630807724780266689", "17980427 23 17822577213385752829", "1813 80 11241968153034733480", "18785283 64 18336823070783544402", "204376 136 18413671322497572211", "20602899 9 14045469989377915684", "20775438 99 9942366278271704800", "21033648 29 18341334469549480248", "21756936 100 18200021984453180952", "22149856 69 18119842191411555369", "229495 10 18196352741904259781", "23227448 37 18127691754038509112", "23419403 2 17752755832102856950", "23558518 356 17341218809004371209", "23559900 14 18043264456788001099", "2637199 183 16272210786146382569", "2838139 119 16988847189607198968", "350125 39 18337111159972876442", "4340502 62 18342177760755522979", "469060 322 18190444125725754333", "495365 180 18339075969712997651", "5104073 3 18262530169822366625", "56616090 284 10880003470911009436", "57527585 21 16836820134917438360", "59755656 520 18411131472544873046", "633830 44 17774453676322689257", "6442390 28 18411704304796224510", "7808743 9 18194965369132134656", "7970288 3 8718835288070041592", "9999458 23 18270686342086083958" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49398, 10, -2 }, { 949, 10, -2 }, { 322, 10, -2 }, { 175, 10, -2 }, { 458, 10, -2 }, { 342, 10, -2 }, { -105, 10, -2 }, { -858, 10, -2 }, { 382, 10, -2 }, { -17, 10, -1 }, { -23, 10, -2 }, { -31, 10, -2 }, { -84, 10, -2 }, { 52, 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 { 108859, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2661, 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, 14, 3, 4, 11, 10, 12, 2, 6, 13, 9, 5, 7, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.43", "10 -0.17", "11 0.09", "12 -0.14", "13 0.66", "14 0.03", "15 0.71", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 0.28", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "36 0.15", "37 0.15", "4 -0.57", "41 0.45", "42 0.45", "5 -0.57", "6 -0.53", "7 -0.53", "8 0.48", "9 0.14" } }, { 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 { 54, 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 { "8", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 8 10 11 15 rings", "6 12 16 17 20 21 24 rings", "6 14 18 19 22 23 25 rings" } } }, count { heavy-atom 26, 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 12 } } }