PC-Compounds ::= { { id { id cid 44480550 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 11, 20, 10, 14, 20, 10, 12, 46, 14, 19, 53, 8, 9, 10, 38, 13, 39, 40, 14, 41, 42, 12, 15, 43, 44, 45, 17, 47, 21, 22, 17, 18, 48, 49, 50, 20, 51, 52, 23, 54, 55, 24, 56, 25, 57, 26, 27, 28, 58, 28, 59, 30, 60, 31, 61, 62, 30, 31, 32, 63, 64, 33, 34, 35, 65, 36, 66, 37, 67, 37, 68, 69 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 15, bottom 12, below 43, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 8, lbottom 47, right 17, rtop 50, rbottom 16, parity opposite, type planar } }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -678, 10, -4 }, { 27598, 10, -4 }, { 11995, 10, -4 }, { -23555, 10, -4 }, { 5723, 10, -4 }, { -10609, 10, -4 }, { 10529, 10, -4 }, { 8941, 10, -4 }, { -1759, 10, -4 }, { 15562, 10, -4 }, { -1873, 10, -4 }, { 8576, 10, -4 }, { -196, 10, -3 }, { 937, 10, -4 }, { 303, 10, -4 }, { -10558, 10, -4 }, { 282, 10, -4 }, { -8838, 10, -4 }, { -10956, 10, -4 }, { -12141, 10, -4 }, { 8466, 10, -4 }, { -5849, 10, -4 }, { -8204, 10, -4 }, { 10477, 10, -4 }, { -3841, 10, -4 }, { -18056, 10, -4 }, { 4209, 10, -4 }, { 4323, 10, -4 }, { -3082, 10, -4 }, { -15495, 10, -4 }, { 6769, 10, -4 }, { -429, 10, -4 }, { -3282, 10, -4 }, { 498, 10, -3 }, { -726, 10, -4 }, { 7536, 10, -4 }, { 4684, 10, -4 }, { 18739, 10, -4 }, { 6937, 10, -4 }, { 18561, 10, -4 }, { -10429, 10, -4 }, { -4594, 10, -4 }, { -11882, 10, -4 }, { 8506, 10, -4 }, { 18661, 10, -4 }, { -4031, 10, -4 }, { -12167, 10, -4 }, { -10213, 10, -4 }, { -20449, 10, -4 }, { 10478, 10, -4 }, { -15637, 10, -4 }, { 1285, 10, -4 }, { -19309, 10, -4 }, { -3741, 10, -4 }, { -20904, 10, -4 }, { 13487, 10, -4 }, { -12205, 10, -4 }, { 16858, 10, -4 }, { -8617, 10, -4 }, { -27762, 10, -4 }, { 11982, 10, -4 }, { 5897, 10, -4 }, { -23284, 10, -4 }, { 16501, 10, -4 }, { -7501, 10, -4 }, { 7256, 10, -4 }, { -2947, 10, -4 }, { 11742, 10, -4 }, { 6673, 10, -4 } }, y { { 19573, 10, -4 }, { -13229, 10, -4 }, { -42596, 10, -4 }, { 21204, 10, -4 }, { -5889, 10, -4 }, { -38828, 10, -4 }, { -26926, 10, -4 }, { -23588, 10, -4 }, { -33623, 10, -4 }, { -14823, 10, -4 }, { 17267, 10, -4 }, { 6727, 10, -4 }, { -13808, 10, -4 }, { -38863, 10, -4 }, { 30269, 10, -4 }, { 7712, 10, -4 }, { -1971, 10, -4 }, { 21391, 10, -4 }, { -43296, 10, -4 }, { 20891, 10, -4 }, { 40145, 10, -4 }, { 32388, 10, -4 }, { -32104, 10, -4 }, { 52144, 10, -4 }, { 44385, 10, -4 }, { -22586, 10, -4 }, { -31219, 10, -4 }, { 54263, 10, -4 }, { -113, 10, -2 }, { -12184, 10, -4 }, { -20818, 10, -4 }, { -515, 10, -4 }, { -2116, 10, -4 }, { 11483, 10, -4 }, { 828, 10, -3 }, { 2188, 10, -3 }, { 20279, 10, -4 }, { -34237, 10, -4 }, { -32875, 10, -4 }, { -19867, 10, -4 }, { -26942, 10, -4 }, { -42317, 10, -4 }, { 13371, 10, -4 }, { 4751, 10, -4 }, { 997, 10, -3 }, { -8122, 10, -4 }, { -16775, 10, -4 }, { 8967, 10, -4 }, { 3624, 10, -4 }, { 931, 10, -4 }, { 2866, 10, -3 }, { 25357, 10, -4 }, { -3548, 10, -3 }, { -51445, 10, -4 }, { -47493, 10, -4 }, { 3871, 10, -3 }, { 24754, 10, -4 }, { 59823, 10, -4 }, { 46026, 10, -4 }, { -23171, 10, -4 }, { -38553, 10, -4 }, { 63599, 10, -4 }, { -4846, 10, -4 }, { -20273, 10, -4 }, { -11404, 10, -4 }, { 12902, 10, -4 }, { 7034, 10, -4 }, { 31225, 10, -4 }, { 28375, 10, -4 } }, z { { 29982, 10, -4 }, { 20374, 10, -4 }, { 6411, 10, -4 }, { 32822, 10, -4 }, { 18627, 10, -4 }, { 2543, 10, -4 }, { 30316, 10, -4 }, { 45276, 10, -4 }, { 24175, 10, -4 }, { 22426, 10, -4 }, { 15745, 10, -4 }, { 11946, 10, -4 }, { 48734, 10, -4 }, { 10231, 10, -4 }, { 8344, 10, -4 }, { 58503, 10, -4 }, { 54653, 10, -4 }, { 5194, 10, -3 }, { -11194, 10, -4 }, { 37227, 10, -4 }, { 13855, 10, -4 }, { -3993, 10, -4 }, { -20814, 10, -4 }, { 7029, 10, -4 }, { -10819, 10, -4 }, { -23446, 10, -4 }, { -27116, 10, -4 }, { -5308, 10, -4 }, { -38681, 10, -4 }, { -32379, 10, -4 }, { -36049, 10, -4 }, { -47953, 10, -4 }, { -61512, 10, -4 }, { -43334, 10, -4 }, { -70454, 10, -4 }, { -52274, 10, -4 }, { -65834, 10, -4 }, { 29765, 10, -4 }, { 50771, 10, -4 }, { 49047, 10, -4 }, { 24106, 10, -4 }, { 30246, 10, -4 }, { 13462, 10, -4 }, { 117, 10, -3 }, { 14764, 10, -4 }, { 20246, 10, -4 }, { 46473, 10, -4 }, { 69391, 10, -4 }, { 56094, 10, -4 }, { 57072, 10, -4 }, { 56542, 10, -4 }, { 53369, 10, -4 }, { 6579, 10, -4 }, { -12506, 10, -4 }, { -13075, 10, -4 }, { 23382, 10, -4 }, { -8402, 10, -4 }, { 11302, 10, -4 }, { -20435, 10, -4 }, { -1859, 10, -3 }, { -25144, 10, -4 }, { -10629, 10, -4 }, { -34313, 10, -4 }, { -40872, 10, -4 }, { -6528, 10, -3 }, { -32794, 10, -4 }, { -81012, 10, -4 }, { -48674, 10, -4 }, { -72794, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.02" }, value sval "02A6B82600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 863222, 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 { "10006869 2 15313964365057726715", "10439779 11 15308053480893550151", "10675989 125 15532395484030050807", "11828042 226 15027705336525695932", "12788726 201 15892973699425147798", "140371 6 16032862536703251765", "14040222 75 16324474968172534410", "14394314 77 15894096343762917109", "144659 178 15884523003551958128", "14681490 219 15605861565363918846", "14725015 67 15389404022539318943", "15320467 1 15673694895736296756", "15351339 4 15170980471615167381", "15444296 121 15015040242130499777", "15781502 589 15176608935967640606", "15815584 197 16249884167715455914", "16112460 7 16111116948542357133", "20764821 26 16247067154252664540", "325973 47 15521700731942538069", "437795 96 15599664825151116287", "45266715 3 14519913577827388556", "508706 21 15738719016986809103", "550186 83 14510072854016512337", "6004065 56 15454984501115731854", "653340 110 15391378702430680162" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 728, 10, 0 }, { 1348, 10, -2 }, { 801, 10, -2 }, { 151, 10, -2 }, { 11, 10, 0 }, { 39, 10, -1 }, { 3, 10, -2 }, { 235, 10, -2 }, { -107, 10, -2 }, { -126, 10, -2 }, { 46, 10, -2 }, { -96, 10, -2 }, { -45, 10, -2 }, { 258, 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 { 1550089, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4006, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.02" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 47, 125, 187, 101, 188, 173, 71, 175, 27, 149, 100, 161, 181, 78, 147, 185, 155, 133, 99, 65, 153, 72, 73, 97, 57, 183, 25, 45, 177, 15, 95, 32, 74, 82, 164, 31, 196, 2, 137, 93, 157, 5, 86, 16, 48, 59, 6, 115, 58, 109, 50, 11, 104, 156, 129, 194, 62, 131, 166, 64, 87, 14, 61, 4, 154, 112, 120, 148, 37, 24, 44, 66, 22, 122, 162, 160, 26, 35, 172, 171, 151, 21, 117, 118, 178, 195, 116, 43, 114, 136, 79, 81, 80, 46, 105, 96, 184, 9, 124, 88, 138, 98, 40, 89, 150, 55, 41, 108, 60, 165, 36, 63, 144, 54, 107, 123, 8, 139, 174, 75, 113, 10, 126, 30, 83, 186, 39, 142, 33, 52, 13, 169, 119, 182, 110, 176, 53, 143, 134, 68, 70, 159, 103, 135, 23, 163, 121, 167, 152, 102, 146, 18, 127, 94, 20, 130, 189, 140, 141, 12, 3, 56, 132, 190, 168, 111, 77, 84, 19, 85, 106, 145, 67, 170, 69, 7, 179, 38, 29, 158, 90, 17, 76, 42, 92, 34, 193, 28, 191, 192, 128, 51, 180, 91 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.43", "10 0.57", "11 0.42", "12 0.3", "13 -0.29", "14 0.57", "15 -0.14", "16 0.14", "17 -0.29", "18 0.06", "19 0.44", "2 -0.57", "20 0.66", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.57", "46 0.37", "47 0.15", "5 -0.73", "50 0.15", "53 0.37", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.06", "8 0.14", "9 0.06" } }, { 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 { 86, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 15 21 22 24 25 28 rings", "6 23 26 27 29 30 31 rings", "6 32 33 34 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }