PC-Compounds ::= { { id { id cid 46233058 }, 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 }, element { o, o, o, n, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 13, 15, 17, 9, 13, 39, 11, 14, 17, 15, 28, 43, 16, 18, 31, 33, 10, 15, 34, 12, 35, 36, 13, 37, 38, 20, 21, 16, 19, 22, 18, 27, 23, 40, 25, 41, 26, 42, 24, 44, 24, 45, 46, 29, 47, 29, 48, 49, 50, 51, 30, 31, 52, 32, 53, 54, 33, 55, 56 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 15, below 34, parity clockwise, 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 }, conformers { { x { { -1907, 10, -4 }, { 29107, 10, -4 }, { -22243, 10, -4 }, { 4484, 10, -4 }, { -26079, 10, -4 }, { 36326, 10, -4 }, { -4892, 10, -3 }, { 64553, 10, -4 }, { 15871, 10, -4 }, { 18135, 10, -4 }, { -14302, 10, -4 }, { 8597, 10, -4 }, { -3495, 10, -4 }, { -34632, 10, -4 }, { 27892, 10, -4 }, { -45866, 10, -4 }, { -28813, 10, -4 }, { -41167, 10, -4 }, { -3221, 10, -3 }, { 11939, 10, -4 }, { -356, 10, -3 }, { -54475, 10, -4 }, { -40855, 10, -4 }, { -51992, 10, -4 }, { 3121, 10, -4 }, { -12376, 10, -4 }, { -44367, 10, -4 }, { 48358, 10, -4 }, { -9035, 10, -4 }, { 55752, 10, -4 }, { 53147, 10, -4 }, { 67542, 10, -4 }, { 71472, 10, -4 }, { 13911, 10, -4 }, { 17529, 10, -4 }, { 28389, 10, -4 }, { -17026, 10, -4 }, { -1024, 10, -3 }, { 2812, 10, -4 }, { -23714, 10, -4 }, { 21369, 10, -4 }, { -6278, 10, -4 }, { 33803, 10, -4 }, { -63218, 10, -4 }, { -38904, 10, -4 }, { -58732, 10, -4 }, { 5719, 10, -4 }, { -21839, 10, -4 }, { -53507, 10, -4 }, { -36131, 10, -4 }, { -45823, 10, -4 }, { -15903, 10, -4 }, { 52434, 10, -4 }, { 48265, 10, -4 }, { 73467, 10, -4 }, { 80591, 10, -4 } }, y { { -11162, 10, -4 }, { -6308, 10, -4 }, { -38659, 10, -4 }, { 267, 10, -3 }, { -1564, 10, -3 }, { -908, 10, -4 }, { -22881, 10, -4 }, { -23215, 10, -4 }, { 8825, 10, -4 }, { 22969, 10, -4 }, { -11912, 10, -4 }, { 33194, 10, -4 }, { -6868, 10, -4 }, { -5518, 10, -4 }, { -248, 10, -4 }, { -9441, 10, -4 }, { -29091, 10, -4 }, { -32084, 10, -4 }, { 8164, 10, -4 }, { 40159, 10, -4 }, { 35679, 10, -4 }, { 312, 10, -4 }, { 17781, 10, -4 }, { 13862, 10, -4 }, { 49612, 10, -4 }, { 4513, 10, -3 }, { -46546, 10, -4 }, { -8238, 10, -4 }, { 52097, 10, -4 }, { -7902, 10, -4 }, { -1598, 10, -3 }, { -15212, 10, -4 }, { -2264, 10, -3 }, { 9121, 10, -4 }, { 23065, 10, -4 }, { 26197, 10, -4 }, { -4647, 10, -4 }, { -20672, 10, -4 }, { 4877, 10, -4 }, { 11762, 10, -4 }, { 38292, 10, -4 }, { 30332, 10, -4 }, { 4564, 10, -4 }, { -2646, 10, -4 }, { 28332, 10, -4 }, { 21325, 10, -4 }, { 5503, 10, -3 }, { 4707, 10, -3 }, { -47441, 10, -4 }, { -51207, 10, -4 }, { -51731, 10, -4 }, { 59453, 10, -4 }, { -1987, 10, -4 }, { -16965, 10, -4 }, { -15098, 10, -4 }, { -28515, 10, -4 } }, z { { -6355, 10, -4 }, { 18088, 10, -4 }, { 8314, 10, -4 }, { 11194, 10, -4 }, { 6626, 10, -4 }, { -3579, 10, -4 }, { -8401, 10, -4 }, { 5048, 10, -4 }, { 4764, 10, -4 }, { 10236, 10, -4 }, { 14368, 10, -4 }, { 456, 10, -3 }, { 5044, 10, -4 }, { 144, 10, -3 }, { 7474, 10, -4 }, { -5961, 10, -4 }, { 4395, 10, -4 }, { -3699, 10, -4 }, { 3474, 10, -4 }, { -7054, 10, -4 }, { 10929, 10, -4 }, { -11195, 10, -4 }, { -1788, 10, -4 }, { -9123, 10, -4 }, { -12299, 10, -4 }, { 5685, 10, -4 }, { -6272, 10, -4 }, { -4847, 10, -4 }, { -5929, 10, -4 }, { -16618, 10, -4 }, { 56, 10, -2 }, { -17569, 10, -4 }, { -6553, 10, -4 }, { -6027, 10, -4 }, { 21205, 10, -4 }, { 7963, 10, -4 }, { 22092, 10, -4 }, { 19554, 10, -4 }, { 20972, 10, -4 }, { 9171, 10, -4 }, { -12121, 10, -4 }, { 1999, 10, -3 }, { -11779, 10, -4 }, { -1695, 10, -3 }, { -13, 10, -3 }, { -13219, 10, -4 }, { -21346, 10, -4 }, { 10649, 10, -4 }, { -12211, 10, -4 }, { -11749, 10, -4 }, { 3244, 10, -4 }, { -10012, 10, -4 }, { -25109, 10, -4 }, { 15188, 10, -4 }, { -26645, 10, -4 }, { -6784, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.01" }, value sval "02C175E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 981348, 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 { 55853, 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 { "10815517 723 18271252595170432849", "11513181 2 17906446976593875831", "12633046 712 18262516025709395575", "12788726 201 18116711816417201632", "13761468 95 17752482053791885093", "14117953 113 18339912720349377477", "14251757 5 18335141938530897296", "15183329 4 18334576806982418750", "15276724 80 18339928117701534308", "15328829 1 17314785201601556704", "15392192 29 18271820003283524053", "15876981 60 18334024882040826364", "16628084 112 17974851670613421651", "17492 89 18196367254894470063", "19311894 1 18410292510691848459", "19958102 18 18051134688274047502", "20775438 99 17550069978176254663", "21133410 32 16083084998587322850", "23559900 14 18269544113225122595", "24893992 56 18408881808063663477", "249057 3 18413103957977185959", "255183 313 17981910552290723432", "255183 451 18270122460103712527", "3103668 31 18262794043691483445", "4046055 25 18408044005318539636", "4280585 95 18410570669811634896", "437815 12 18130786737821003560", "44062 13 18341330071698329215", "49967989 163 18266763332523587918", "6608658 132 18262235499909517353", "6700243 42 17842034097993846790", "70251023 43 18049446138872006267" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63661, 10, -2 }, { 147, 10, -1 }, { 706, 10, -2 }, { 136, 10, -2 }, { 1991, 10, -2 }, { 704, 10, -2 }, { -7, 10, -2 }, { -1759, 10, -2 }, { -642, 10, -2 }, { -502, 10, -2 }, { -1, 10, 0 }, { 93, 10, -2 }, { 4, 10, -2 }, { 47, 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 { 137786, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3435, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.01" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 102, 69, 83, 46, 109, 85, 18, 37, 20, 22, 106, 95, 30, 84, 38, 31, 64, 82, 13, 50, 118, 108, 41, 76, 75, 16, 93, 107, 100, 33, 48, 121, 27, 115, 94, 29, 14, 67, 15, 53, 12, 61, 57, 90, 89, 35, 60, 103, 104, 17, 73, 120, 105, 74, 6, 79, 97, 19, 91, 92, 40, 55, 21, 111, 56, 42, 2, 87, 4, 45, 78, 98, 28, 88, 81, 51, 39, 112, 9, 65, 116, 10, 119, 114, 86, 66, 7, 58, 44, 113, 72, 47, 23, 101, 8, 3, 70, 110, 34, 49, 36, 117, 26, 99, 25, 68, 11, 52, 32, 63, 77, 71, 62, 54, 5, 80, 96, 24, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.57", "10 0.14", "11 0.36", "12 -0.14", "13 0.57", "14 0.12", "15 0.57", "16 0.18", "17 0.63", "18 0.39", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.06", "28 0.12", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.16", "32 -0.15", "33 0.16", "39 0.37", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.48", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.55", "7 -0.63", "8 -0.62", "9 0.36" } }, { 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 { 9, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "6 12 20 21 25 26 29 rings", "6 14 16 19 22 23 24 rings", "6 5 7 14 16 17 18 rings", "6 8 28 30 31 32 33 rings" } } }, count { heavy-atom 33, 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 8 } } }