PC-Compounds ::= { { id { id cid 24792616 }, 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 }, element { br, cl, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37, 37, 39, 40, 40, 41, 42, 42, 43, 43, 44 }, aid2 { 39, 38, 15, 16, 17, 18, 10, 13, 18, 15, 17, 21, 16, 18, 22, 11, 14, 16, 12, 15, 45, 13, 17, 46, 19, 47, 20, 48, 49, 23, 24, 25, 26, 27, 50, 51, 30, 31, 28, 52, 29, 53, 33, 54, 34, 55, 36, 37, 32, 35, 32, 56, 39, 57, 40, 58, 59, 38, 60, 38, 61, 62, 63, 64, 42, 65, 43, 66, 41, 41, 67, 68, 44, 69, 44, 70, 71 }, order { single, single, double, double, 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, double, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 14, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 12, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 17, bottom 13, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 12, bottom 19, below 47, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 67744, 10, -4 }, { 33599, 10, -4 }, { -7927, 10, -4 }, { 20026, 10, -4 }, { -39036, 10, -4 }, { 16873, 10, -4 }, { 5206, 10, -4 }, { -25845, 10, -4 }, { 22799, 10, -4 }, { 7163, 10, -4 }, { -6967, 10, -4 }, { -15708, 10, -4 }, { -7472, 10, -4 }, { 14071, 10, -4 }, { -13166, 10, -4 }, { 17267, 10, -4 }, { -28508, 10, -4 }, { 15404, 10, -4 }, { -14104, 10, -4 }, { 18946, 10, -4 }, { -35535, 10, -4 }, { 33869, 10, -4 }, { -12584, 10, -4 }, { -21729, 10, -4 }, { 10628, 10, -4 }, { 31797, 10, -4 }, { -43944, 10, -4 }, { -18688, 10, -4 }, { -27834, 10, -4 }, { 43669, 10, -4 }, { 34868, 10, -4 }, { -26313, 10, -4 }, { 15159, 10, -4 }, { 36327, 10, -4 }, { -17058, 10, -4 }, { -55879, 10, -4 }, { -39825, 10, -4 }, { 28009, 10, -4 }, { 54469, 10, -4 }, { 45667, 10, -4 }, { 55466, 10, -4 }, { -63694, 10, -4 }, { -4764, 10, -3 }, { -59574, 10, -4 }, { -8416, 10, -4 }, { -17766, 10, -4 }, { -4944, 10, -4 }, { 22639, 10, -4 }, { 7405, 10, -4 }, { -3021, 10, -3 }, { -41944, 10, -4 }, { -6999, 10, -4 }, { -23005, 10, -4 }, { 688, 10, -4 }, { 38487, 10, -4 }, { -33781, 10, -4 }, { 43241, 10, -4 }, { 27288, 10, -4 }, { -31139, 10, -4 }, { 8588, 10, -4 }, { 4638, 10, -3 }, { -24195, 10, -4 }, { -6908, 10, -4 }, { -18721, 10, -4 }, { -59226, 10, -4 }, { -30559, 10, -4 }, { 46404, 10, -4 }, { 63805, 10, -4 }, { -72988, 10, -4 }, { -44434, 10, -4 }, { -6566, 10, -3 } }, y { { 1887, 10, -4 }, { 65219, 10, -4 }, { 9986, 10, -4 }, { 11505, 10, -4 }, { -6005, 10, -4 }, { -30423, 10, -4 }, { -10441, 10, -4 }, { 1689, 10, -4 }, { -10656, 10, -4 }, { 3519, 10, -4 }, { 858, 10, -3 }, { -372, 10, -4 }, { -13412, 10, -4 }, { 10563, 10, -4 }, { 6808, 10, -4 }, { 2182, 10, -4 }, { -1861, 10, -4 }, { -18639, 10, -4 }, { -26283, 10, -4 }, { 24208, 10, -4 }, { -44, 10, -4 }, { -15114, 10, -4 }, { -30798, 10, -4 }, { -33641, 10, -4 }, { 35297, 10, -4 }, { 25801, 10, -4 }, { 12233, 10, -4 }, { -42672, 10, -4 }, { -45515, 10, -4 }, { -6044, 10, -4 }, { -2854, 10, -3 }, { -5003, 10, -3 }, { 47979, 10, -4 }, { 38485, 10, -4 }, { -47505, 10, -4 }, { 13733, 10, -4 }, { 22139, 10, -4 }, { 49573, 10, -4 }, { -10399, 10, -4 }, { -32895, 10, -4 }, { -23824, 10, -4 }, { 25138, 10, -4 }, { 33543, 10, -4 }, { 35043, 10, -4 }, { 19121, 10, -4 }, { 467, 10, -3 }, { -14209, 10, -4 }, { 4678, 10, -4 }, { 11293, 10, -4 }, { -2451, 10, -4 }, { -8637, 10, -4 }, { -25053, 10, -4 }, { -3021, 10, -3 }, { 34305, 10, -4 }, { 17307, 10, -4 }, { -51237, 10, -4 }, { 439, 10, -3 }, { -35848, 10, -4 }, { -59287, 10, -4 }, { 56537, 10, -4 }, { 39581, 10, -4 }, { -42436, 10, -4 }, { -45566, 10, -4 }, { -58306, 10, -4 }, { 6089, 10, -4 }, { 21098, 10, -4 }, { -43331, 10, -4 }, { -27378, 10, -4 }, { 26303, 10, -4 }, { 41255, 10, -4 }, { 43922, 10, -4 } }, z { { -25561, 10, -4 }, { 6385, 10, -4 }, { -16047, 10, -4 }, { -8492, 10, -4 }, { 14191, 10, -4 }, { 11289, 10, -4 }, { 13071, 10, -4 }, { -3534, 10, -4 }, { -497, 10, -4 }, { 10277, 10, -4 }, { 8215, 10, -4 }, { 17418, 10, -4 }, { 19706, 10, -4 }, { 22042, 10, -4 }, { -5472, 10, -4 }, { -105, 10, -3 }, { 954, 10, -3 }, { 8344, 10, -4 }, { 15317, 10, -4 }, { 18132, 10, -4 }, { -1418, 10, -3 }, { -8372, 10, -4 }, { 2208, 10, -4 }, { 24389, 10, -4 }, { 19687, 10, -4 }, { 12945, 10, -4 }, { -16174, 10, -4 }, { -1831, 10, -4 }, { 2035, 10, -3 }, { -12402, 10, -4 }, { -12023, 10, -4 }, { 724, 10, -3 }, { 16055, 10, -4 }, { 9314, 10, -4 }, { -15844, 10, -4 }, { -9113, 10, -4 }, { -25089, 10, -4 }, { 10867, 10, -4 }, { -20081, 10, -4 }, { -19703, 10, -4 }, { -23731, 10, -4 }, { -10964, 10, -4 }, { -26941, 10, -4 }, { -19879, 10, -4 }, { 10679, 10, -4 }, { 26926, 10, -4 }, { 30361, 10, -4 }, { 25633, 10, -4 }, { 30739, 10, -4 }, { -23463, 10, -4 }, { -11859, 10, -4 }, { -5131, 10, -4 }, { 3462, 10, -3 }, { 23952, 10, -4 }, { 11872, 10, -4 }, { 2741, 10, -3 }, { -9434, 10, -4 }, { -9413, 10, -4 }, { 4219, 10, -4 }, { 17374, 10, -4 }, { 5325, 10, -4 }, { -22416, 10, -4 }, { -19478, 10, -4 }, { -16576, 10, -4 }, { -2154, 10, -4 }, { -30668, 10, -4 }, { -22619, 10, -4 }, { -29729, 10, -4 }, { -547, 10, -3 }, { -33884, 10, -4 }, { -21323, 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 "017A4E2800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1475544, 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 { 61602, 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 { "10673678 19 17607250848966654479", "10675989 125 17834391224622247989", "10974685 15 18115858775429583382", "10985338 8 16300901305238687444", "11115154 58 17416960634842980537", "11285246 1 18127968607588198057", "11297750 10 18192169280401947346", "11421498 54 17620462520139691277", "11445158 3 17982207579744360907", "11578080 2 18054523670704824739", "11621639 336 17334786275452094617", "12058002 1 17987778770427777568", "12633046 712 18198368275614250508", "12788726 201 17981050708881198002", "14068700 675 13470109757967075774", "14068700 686 17907290305980565781", "14415360 78 18338246976874907353", "15484559 13 18123735470994897543", "15684973 49 17404019224386952978", "15721738 15 18193839232801481374", "15775530 1 18266170823945455762", "15815584 197 17331061245867390032", "16114785 44 17624163519829689898", "18393751 57 7997094939174929454", "19315958 150 17982467185291478403", "20775438 99 17985234560883020527", "21857420 4 16822731611240965637", "23559900 14 18271258221798519586", "27425 322 18266435716760520213", "3388396 114 17910967842153910686", "508180 173 18197211452012130617", "5265222 85 18187655656821502967", "5776283 40 18410573998273769541", "613672 6 18201166464684126846", "9658208 31 18260263062318001925" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 87489, 10, -2 }, { 1207, 10, -2 }, { 843, 10, -2 }, { 298, 10, -2 }, { 7, 10, -1 }, { 357, 10, -2 }, { -69, 10, -2 }, { 54, 10, -1 }, { -1236, 10, -2 }, { 89, 10, -2 }, { 214, 10, -2 }, { -19, 10, -2 }, { 33, 10, -2 }, { 873, 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 { 1940137, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4785, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 70, 92, 116, 114, 46, 23, 83, 109, 68, 36, 79, 59, 86, 72, 45, 80, 61, 17, 26, 97, 100, 76, 14, 75, 57, 88, 13, 39, 99, 42, 113, 40, 63, 56, 98, 43, 82, 112, 41, 96, 78, 108, 103, 60, 20, 37, 30, 81, 94, 3, 51, 55, 50, 71, 8, 4, 117, 111, 64, 24, 105, 52, 73, 7, 54, 29, 91, 104, 85, 12, 65, 74, 110, 115, 11, 66, 106, 77, 58, 33, 53, 32, 95, 31, 87, 35, 102, 62, 9, 25, 34, 22, 47, 84, 67, 48, 101, 118, 16, 90, 69, 93, 18, 107, 27, 28, 10, 19, 2, 21, 49, 38, 89, 15, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "61", "1 -0.11", "10 0.36", "11 0.06", "12 0.06", "13 0.44", "14 0.14", "15 0.57", "16 0.57", "17 0.57", "18 0.69", "19 -0.14", "2 -0.18", "20 -0.14", "21 0.44", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.14", "36 -0.15", "37 -0.15", "38 0.18", "39 0.11", "4 -0.57", "40 -0.15", "41 -0.15", "42 -0.15", "43 -0.15", "44 -0.15", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.66", "70 0.15", "71 0.15", "8 -0.42", "9 -0.24" } }, { 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 { 66, 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 { "12", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 10 11 12 13 rings", "5 7 9 10 16 18 rings", "5 8 11 12 15 17 rings", "6 19 23 24 28 29 32 rings", "6 20 25 26 33 34 38 rings", "6 22 30 31 39 40 41 rings", "6 27 36 37 42 43 44 rings" } } }, count { heavy-atom 44, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }