PC-Compounds ::= { { id { id cid 44246516 }, 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 }, element { s, s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 19, 23, 20, 26, 16, 19, 21, 6, 16, 19, 21, 22, 38, 9, 10, 11, 12, 14, 13, 16, 17, 29, 15, 30, 15, 31, 18, 32, 33, 18, 34, 35, 21, 24, 27, 36, 37, 28, 40, 41, 25, 39, 26, 42, 43, 28 }, order { single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, triple } }, 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 }, conformers { { x { { 16065, 10, -4 }, { 21486, 10, -4 }, { -858, 10, -4 }, { 38905, 10, -4 }, { -5427, 10, -4 }, { 3251, 10, -4 }, { 35076, 10, -4 }, { -29603, 10, -4 }, { -36972, 10, -4 }, { -15744, 10, -4 }, { -36312, 10, -4 }, { -30263, 10, -4 }, { -9242, 10, -4 }, { -50832, 10, -4 }, { -16487, 10, -4 }, { -7546, 10, -4 }, { -50087, 10, -4 }, { -57333, 10, -4 }, { 5643, 10, -4 }, { 24096, 10, -4 }, { 33417, 10, -4 }, { 43554, 10, -4 }, { 22686, 10, -4 }, { 16795, 10, -4 }, { 8957, 10, -4 }, { 10565, 10, -4 }, { 36137, 10, -4 }, { 30071, 10, -4 }, { -31159, 10, -4 }, { -35725, 10, -4 }, { 1487, 10, -4 }, { -56696, 10, -4 }, { -11418, 10, -4 }, { -55164, 10, -4 }, { -68058, 10, -4 }, { 47483, 10, -4 }, { 52027, 10, -4 }, { 30042, 10, -4 }, { 16883, 10, -4 }, { 14403, 10, -4 }, { 29267, 10, -4 }, { 2462, 10, -4 }, { 5845, 10, -4 } }, y { { -41832, 10, -4 }, { 31207, 10, -4 }, { -21842, 10, -4 }, { 8409, 10, -4 }, { -12416, 10, -4 }, { -2295, 10, -3 }, { 7879, 10, -4 }, { -2053, 10, -4 }, { 6821, 10, -4 }, { -3267, 10, -4 }, { -9451, 10, -4 }, { 14221, 10, -4 }, { 4161, 10, -4 }, { 8037, 10, -4 }, { 12888, 10, -4 }, { -12144, 10, -4 }, { -8119, 10, -4 }, { 608, 10, -4 }, { -28159, 10, -4 }, { 24403, 10, -4 }, { 12918, 10, -4 }, { -3344, 10, -4 }, { -38874, 10, -4 }, { 30822, 10, -4 }, { 41468, 10, -4 }, { 4278, 10, -3 }, { -15914, 10, -4 }, { -26255, 10, -4 }, { -16472, 10, -4 }, { 21105, 10, -4 }, { 3274, 10, -4 }, { 14797, 10, -4 }, { 18673, 10, -4 }, { -13914, 10, -4 }, { 1636, 10, -4 }, { -1923, 10, -4 }, { -3397, 10, -4 }, { 11989, 10, -4 }, { 28218, 10, -4 }, { -38983, 10, -4 }, { -47251, 10, -4 }, { 47834, 10, -4 }, { 49977, 10, -4 } }, z { { 6196, 10, -4 }, { 19636, 10, -4 }, { -1381, 10, -4 }, { 12781, 10, -4 }, { 18384, 10, -4 }, { 20581, 10, -4 }, { -10094, 10, -4 }, { -656, 10, -4 }, { -8857, 10, -4 }, { -2573, 10, -4 }, { 9217, 10, -4 }, { -18731, 10, -4 }, { -12431, 10, -4 }, { -6941, 10, -4 }, { -20495, 10, -4 }, { 5434, 10, -4 }, { 10981, 10, -4 }, { 2917, 10, -4 }, { 8772, 10, -4 }, { 414, 10, -3 }, { 2761, 10, -4 }, { -13, 10, -1 }, { -10547, 10, -4 }, { -562, 10, -3 }, { -305, 10, -4 }, { 13312, 10, -4 }, { -12108, 10, -4 }, { -11374, 10, -4 }, { 15715, 10, -4 }, { -25147, 10, -4 }, { -13985, 10, -4 }, { -1313, 10, -3 }, { -28163, 10, -4 }, { 18638, 10, -4 }, { 4292, 10, -4 }, { -23117, 10, -4 }, { -6064, 10, -4 }, { -17882, 10, -4 }, { -16121, 10, -4 }, { -17705, 10, -4 }, { -13057, 10, -4 }, { -6173, 10, -4 }, { 1985, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A325F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 487741, 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 { 30474, 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 { "11578080 2 15576098885597440399", "12100795 323 17760371393397740636", "12156800 1 11541681541370641308", "12522641 24 18200327627553582675", "12633257 1 17829305214819633512", "12769317 202 18335140864910730606", "12788726 201 17257641223984064477", "13402501 40 18334019406189437054", "14415360 78 18053125066240000128", "14681490 219 18197788704459322438", "150020 26 17897133915216630528", "151778 21 18193278721973057740", "17852330 31 18119844446469599379", "19930381 70 18413394249667173739", "20600515 1 16308475742110903002", "23559900 14 17967823721268948415", "2818148 4 17907868301188477104", "3298306 158 18334008393582229063", "35225 105 16263217056431146300", "5265222 85 18044105759657062140", "86090 222 18187937209002337371" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55724, 10, -2 }, { 919, 10, -2 }, { 56, 10, -1 }, { 188, 10, -2 }, { 958, 10, -2 }, { 1, 10, 0 }, { -11, 10, -2 }, { -42, 10, -2 }, { 13, 10, -1 }, { -695, 10, -2 }, { -167, 10, -2 }, { -15, 10, -2 }, { 25, 10, -2 }, { 238, 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 { 1189339, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3101, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 58, 120, 103, 117, 54, 71, 68, 91, 24, 85, 60, 125, 108, 114, 52, 63, 49, 119, 111, 123, 92, 21, 13, 99, 66, 105, 104, 77, 27, 9, 28, 26, 90, 7, 2, 45, 109, 5, 32, 39, 97, 53, 73, 64, 94, 69, 107, 102, 4, 35, 87, 62, 56, 47, 19, 46, 15, 100, 14, 3, 101, 124, 18, 113, 95, 43, 93, 116, 38, 112, 17, 22, 44, 83, 50, 122, 57, 61, 118, 8, 20, 67, 110, 81, 115, 82, 33, 40, 98, 88, 84, 86, 96, 16, 11, 31, 70, 51, 78, 76, 12, 10, 74, 72, 65, 80, 36, 41, 34, 29, 48, 59, 37, 25, 106, 89, 6, 30, 121, 23, 79, 75, 55 } } } } }, 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 -0.29", "10 0.05", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.43", "17 -0.15", "18 -0.15", "19 0.53", "2 -0.08", "20 -0.05", "21 0.71", "22 0.5", "23 0.43", "24 -0.15", "25 -0.15", "26 -0.11", "27 -0.2", "28 -0.2", "29 0.15", "3 -0.28", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "38 0.37", "39 0.15", "4 -0.57", "42 0.15", "43 0.15", "5 -0.34", "6 -0.34", "7 -0.73" } }, { 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 { 6, 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 { "6", "1 4 acceptor", "1 7 donor", "5 2 20 24 25 26 rings", "5 3 5 6 16 19 rings", "6 8 9 10 12 13 15 rings", "6 8 9 11 14 17 18 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }