PC-Compounds ::= { { id { id cid 68752938 }, 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, 70, 71, 72, 73, 74, 75, 76 }, element { s, f, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 23, 27, 35, 18, 26, 8, 10, 14, 17, 18, 61, 20, 24, 26, 9, 13, 41, 11, 42, 43, 12, 44, 45, 12, 46, 47, 48, 49, 16, 50, 51, 15, 52, 53, 17, 54, 55, 56, 57, 58, 59, 60, 19, 21, 22, 21, 23, 62, 25, 63, 25, 28, 64, 65, 66, 27, 29, 30, 31, 32, 67, 33, 68, 34, 69, 36, 37, 35, 70, 35, 71, 38, 72, 39, 73, 40, 74, 40, 75, 76 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 13, below 41, parity any, type tetrahedral }, planar { left 27, ltop 1, lbottom 26, right 29, rtop 32, rbottom 67, parity any, 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, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { -42472, 10, -4 }, { 24872, 10, -4 }, { 18561, 10, -4 }, { -39715, 10, -4 }, { 54039, 10, -4 }, { 23808, 10, -4 }, { -23131, 10, -4 }, { 49331, 10, -4 }, { 58232, 10, -4 }, { 68098, 10, -4 }, { 73042, 10, -4 }, { 77282, 10, -4 }, { 48129, 10, -4 }, { 45481, 10, -4 }, { 46412, 10, -4 }, { 43046, 10, -4 }, { 37773, 10, -4 }, { 15216, 10, -4 }, { 1124, 10, -4 }, { -17657, 10, -4 }, { -4347, 10, -4 }, { -6611, 10, -4 }, { -2537, 10, -3 }, { -15404, 10, -4 }, { -1981, 10, -3 }, { -35175, 10, -4 }, { -4265, 10, -3 }, { -4664, 10, -4 }, { -50077, 10, -4 }, { 7121, 10, -4 }, { -647, 10, -3 }, { -58072, 10, -4 }, { 17099, 10, -4 }, { 3507, 10, -4 }, { 15291, 10, -4 }, { -52293, 10, -4 }, { -7143, 10, -3 }, { -59872, 10, -4 }, { -7901, 10, -3 }, { -73232, 10, -4 }, { 39321, 10, -4 }, { 56923, 10, -4 }, { 55192, 10, -4 }, { 71399, 10, -4 }, { 69611, 10, -4 }, { 75003, 10, -4 }, { 79039, 10, -4 }, { 77137, 10, -4 }, { 87615, 10, -4 }, { 57658, 10, -4 }, { 41042, 10, -4 }, { 35034, 10, -4 }, { 47946, 10, -4 }, { 567, 10, -2 }, { 43348, 10, -4 }, { 50768, 10, -4 }, { 40011, 10, -4 }, { 34319, 10, -4 }, { 40779, 10, -4 }, { 39139, 10, -4 }, { 20572, 10, -4 }, { 1819, 10, -4 }, { -2595, 10, -4 }, { -11482, 10, -4 }, { -22047, 10, -4 }, { -25749, 10, -4 }, { -5032, 10, -3 }, { 8641, 10, -4 }, { -15485, 10, -4 }, { 26278, 10, -4 }, { 2102, 10, -4 }, { -41893, 10, -4 }, { -76077, 10, -4 }, { -55373, 10, -4 }, { -89412, 10, -4 }, { -79134, 10, -4 } }, y { { 4278, 10, -4 }, { 2597, 10, -4 }, { 18939, 10, -4 }, { 17983, 10, -4 }, { -10737, 10, -4 }, { 19307, 10, -4 }, { 19134, 10, -4 }, { -22349, 10, -4 }, { -34558, 10, -4 }, { -7359, 10, -4 }, { -31707, 10, -4 }, { -19205, 10, -4 }, { -20022, 10, -4 }, { 1003, 10, -4 }, { 9811, 10, -4 }, { -32424, 10, -4 }, { 22343, 10, -4 }, { 17832, 10, -4 }, { 14435, 10, -4 }, { 15115, 10, -4 }, { 18242, 10, -4 }, { 7478, 10, -4 }, { 8133, 10, -4 }, { 28537, 10, -4 }, { 4381, 10, -4 }, { 14334, 10, -4 }, { 3992, 10, -4 }, { 21621, 10, -4 }, { -4861, 10, -4 }, { 28382, 10, -4 }, { 8433, 10, -4 }, { -15697, 10, -4 }, { 21957, 10, -4 }, { 2007, 10, -4 }, { 8769, 10, -4 }, { -28187, 10, -4 }, { -1348, 10, -3 }, { -38461, 10, -4 }, { -23753, 10, -4 }, { -36245, 10, -4 }, { -24916, 10, -4 }, { -3718, 10, -3 }, { -43514, 10, -4 }, { 885, 10, -4 }, { -4057, 10, -4 }, { -30403, 10, -4 }, { -40261, 10, -4 }, { -21289, 10, -4 }, { -16635, 10, -4 }, { -17017, 10, -4 }, { -11884, 10, -4 }, { -2188, 10, -4 }, { 6744, 10, -4 }, { 13102, 10, -4 }, { 4014, 10, -4 }, { -40117, 10, -4 }, { -29864, 10, -4 }, { -36693, 10, -4 }, { 2831, 10, -3 }, { 28524, 10, -4 }, { 17555, 10, -4 }, { 24055, 10, -4 }, { 4386, 10, -4 }, { 36572, 10, -4 }, { 33516, 10, -4 }, { -983, 10, -4 }, { -4767, 10, -4 }, { 38657, 10, -4 }, { 2787, 10, -4 }, { 27215, 10, -4 }, { -8254, 10, -4 }, { -30067, 10, -4 }, { -3801, 10, -4 }, { -48186, 10, -4 }, { -22028, 10, -4 }, { -44243, 10, -4 } }, z { { 14945, 10, -4 }, { -42279, 10, -4 }, { 38876, 10, -4 }, { -20712, 10, -4 }, { 7884, 10, -4 }, { 16282, 10, -4 }, { -453, 10, -3 }, { 92, 10, -4 }, { 3105, 10, -4 }, { 5393, 10, -4 }, { 791, 10, -4 }, { 8395, 10, -4 }, { -15051, 10, -4 }, { 6423, 10, -4 }, { 18894, 10, -4 }, { -2208, 10, -3 }, { 17811, 10, -4 }, { 2711, 10, -3 }, { 23861, 10, -4 }, { 814, 10, -3 }, { 11582, 10, -4 }, { 33027, 10, -4 }, { 17539, 10, -4 }, { -12693, 10, -4 }, { 299, 10, -2 }, { -9823, 10, -4 }, { -2149, 10, -4 }, { -20582, 10, -4 }, { -8935, 10, -4 }, { -2374, 10, -3 }, { -24752, 10, -4 }, { -3008, 10, -4 }, { -31069, 10, -4 }, { -3208, 10, -3 }, { -3524, 10, -3 }, { -734, 10, -4 }, { 337, 10, -4 }, { 4884, 10, -4 }, { 5956, 10, -4 }, { 8229, 10, -4 }, { 3839, 10, -4 }, { 13705, 10, -4 }, { -2381, 10, -4 }, { 11793, 10, -4 }, { -4959, 10, -4 }, { -9913, 10, -4 }, { 4099, 10, -4 }, { 19171, 10, -4 }, { 58, 10, -2 }, { -19531, 10, -4 }, { -16993, 10, -4 }, { 5384, 10, -4 }, { -26, 10, -2 }, { 20672, 10, -4 }, { 27699, 10, -4 }, { -22992, 10, -4 }, { -32293, 10, -4 }, { -17036, 10, -4 }, { 9132, 10, -4 }, { 26753, 10, -4 }, { 6832, 10, -4 }, { 4855, 10, -4 }, { 42636, 10, -4 }, { -634, 10, -3 }, { -19866, 10, -4 }, { 37278, 10, -4 }, { -19812, 10, -4 }, { -20545, 10, -4 }, { -22656, 10, -4 }, { -33524, 10, -4 }, { -35349, 10, -4 }, { -3292, 10, -4 }, { -1382, 10, -4 }, { 6655, 10, -4 }, { 856, 10, -3 }, { 12604, 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 "0419162A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1034389, 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 { 50764, 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 { "10908659 184 15913610579533127242", "11607047 141 18261679298415659529", "12422481 6 15410618012997319228", "12655387 17 17487084209997696281", "13165054 342 17481418709436281420", "13383668 1 17202472477248385543", "13383668 40 18201717350290282263", "13751561 76 17273997880623011519", "13782708 43 18335415717453741250", "13947930 73 18200858648108909678", "14017579 151 16878205504073949410", "14068700 675 18113618971491094093", "14295343 760 18333732442134070351", "14556957 393 15574979625234750455", "14739800 52 10879176634293609923", "15160629 35 12175354561113807015", "15484559 13 15081889724834390280", "15950262 2 9618140687766009314", "16989378 47 16950555632175940343", "17492 54 14707200007441320257", "19315092 285 18411989039985273028", "19319366 153 17343485993897807032", "3411729 13 14404083447068007841", "392239 28 16917061183472730925", "437795 139 18409738356472980495", "4461854 278 16343702149735855350", "45266715 3 16009880604698570140", "6700243 42 18115290216317620521", "9831354 38 16371298847124753222" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 79308, 10, -2 }, { 1956, 10, -2 }, { 452, 10, -2 }, { 416, 10, -2 }, { 75, 10, -2 }, { 348, 10, -2 }, { -81, 10, -2 }, { 2912, 10, -2 }, { 246, 10, -2 }, { 45, 10, -2 }, { -121, 10, -2 }, { -306, 10, -2 }, { -343, 10, -2 }, { 198, 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 { 1688569, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4442, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 19, 116, 39, 46, 115, 23, 71, 117, 33, 7, 28, 118, 1, 138, 93, 22, 47, 66, 38, 114, 106, 132, 60, 40, 95, 65, 63, 121, 109, 92, 6, 134, 21, 123, 8, 129, 90, 34, 75, 94, 86, 130, 54, 42, 35, 51, 97, 26, 96, 10, 80, 68, 25, 120, 84, 16, 43, 67, 125, 53, 48, 85, 110, 133, 24, 45, 77, 20, 4, 128, 111, 11, 5, 136, 137, 44, 57, 87, 83, 82, 3, 107, 58, 30, 41, 100, 124, 91, 31, 131, 98, 101, 52, 88, 69, 104, 105, 27, 17, 32, 76, 73, 99, 119, 61, 55, 79, 102, 29, 62, 64, 50, 103, 78, 37, 36, 112, 14, 122, 13, 59, 9, 108, 127, 56, 12, 72, 49, 74, 18, 70, 15, 89, 135, 126, 113, 81 } } } } }, 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 -0.2", "10 0.27", "14 0.27", "17 0.3", "18 0.54", "19 0.09", "2 -0.19", "20 0.12", "21 -0.15", "22 -0.15", "23 0.1", "24 0.44", "25 -0.15", "26 0.62", "27 0.12", "28 -0.14", "29 -0.18", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.03", "33 -0.15", "34 -0.15", "35 0.19", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "5 -0.81", "6 -0.73", "61 0.37", "62 0.15", "63 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.48", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "8 0.27" } }, { 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 { 116, 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 { "10", "1 16 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "6 1 7 20 23 26 27 rings", "6 19 20 21 22 23 25 rings", "6 28 30 31 33 34 35 rings", "6 32 36 37 38 39 40 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }