PC-Compounds ::= { { id { id cid 5283147 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23 }, aid2 { 5, 37, 8, 39, 24, 58, 24, 6, 8, 25, 7, 26, 27, 9, 28, 29, 10, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 38, 40, 41, 42, 15, 43, 16, 44, 45, 20, 46, 18, 21, 47, 48, 22, 49, 50, 20, 23, 51, 52, 53, 24, 54, 55, 23, 56, 57 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 8, below 25, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 5, bottom 10, below 30, parity any, type tetrahedral }, planar { left 12, ltop 10, lbottom 38, right 14, rtop 15, rbottom 43, parity same, type planar }, planar { left 16, ltop 15, lbottom 46, right 20, rtop 19, rbottom 53, parity same, type planar }, planar { left 22, ltop 18, lbottom 56, right 23, rtop 19, rbottom 57, parity same, 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 }, conformers { { x { { -23899, 10, -4 }, { -25795, 10, -4 }, { 42815, 10, -4 }, { 5007, 10, -3 }, { -22941, 10, -4 }, { -36866, 10, -4 }, { -43585, 10, -4 }, { -1666, 10, -3 }, { -36582, 10, -4 }, { -3133, 10, -4 }, { -35711, 10, -4 }, { 4341, 10, -4 }, { -28288, 10, -4 }, { 13361, 10, -4 }, { 17763, 10, -4 }, { 15306, 10, -4 }, { 25645, 10, -4 }, { 12011, 10, -4 }, { 181, 10, -4 }, { 774, 10, -3 }, { 27781, 10, -4 }, { 10167, 10, -4 }, { 4882, 10, -4 }, { 41395, 10, -4 }, { -16142, 10, -4 }, { -43543, 10, -4 }, { -36313, 10, -4 }, { -5381, 10, -3 }, { -4459, 10, -3 }, { -15667, 10, -4 }, { -42005, 10, -4 }, { -26504, 10, -4 }, { -4689, 10, -4 }, { 3051, 10, -4 }, { -45824, 10, -4 }, { -30578, 10, -4 }, { -29707, 10, -4 }, { 2124, 10, -4 }, { -22397, 10, -4 }, { -27799, 10, -4 }, { -3336, 10, -3 }, { -18059, 10, -4 }, { 18112, 10, -4 }, { 28611, 10, -4 }, { 13582, 10, -4 }, { 20195, 10, -4 }, { 33573, 10, -4 }, { 26723, 10, -4 }, { 11392, 10, -4 }, { 3905, 10, -4 }, { -10344, 10, -4 }, { 75, 10, -4 }, { 7003, 10, -4 }, { 20203, 10, -4 }, { 26913, 10, -4 }, { 13435, 10, -4 }, { 3888, 10, -4 }, { 51602, 10, -4 } }, y { { 14668, 10, -4 }, { 3306, 10, -3 }, { 1209, 10, -4 }, { -3911, 10, -4 }, { 10487, 10, -4 }, { 6347, 10, -4 }, { -4569, 10, -4 }, { 22025, 10, -4 }, { -18202, 10, -4 }, { 27278, 10, -4 }, { -25314, 10, -4 }, { 35631, 10, -4 }, { -38569, 10, -4 }, { 30736, 10, -4 }, { 16392, 10, -4 }, { 10292, 10, -4 }, { -16638, 10, -4 }, { -23481, 10, -4 }, { -9102, 10, -4 }, { -411, 10, -4 }, { -10592, 10, -4 }, { -29762, 10, -4 }, { -23339, 10, -4 }, { -4236, 10, -4 }, { 1911, 10, -4 }, { 15052, 10, -4 }, { 3227, 10, -4 }, { -5966, 10, -4 }, { -1072, 10, -4 }, { 18608, 10, -4 }, { -24724, 10, -4 }, { -17091, 10, -4 }, { 3356, 10, -3 }, { 18916, 10, -4 }, { -2702, 10, -3 }, { -18881, 10, -4 }, { 22464, 10, -4 }, { 46269, 10, -4 }, { 39661, 10, -4 }, { -43089, 10, -4 }, { -45589, 10, -4 }, { -3717, 10, -3 }, { 37833, 10, -4 }, { 16187, 10, -4 }, { 10187, 10, -4 }, { 15285, 10, -4 }, { -23974, 10, -4 }, { -889, 10, -3 }, { -31498, 10, -4 }, { -16607, 10, -4 }, { -9044, 10, -4 }, { -4833, 10, -4 }, { -3231, 10, -4 }, { -2899, 10, -4 }, { -184, 10, -2 }, { -40052, 10, -4 }, { -28694, 10, -4 }, { 5415, 10, -4 } }, z { { -2229, 10, -3 }, { -469, 10, -4 }, { -30825, 10, -4 }, { -9871, 10, -4 }, { -8629, 10, -4 }, { -3699, 10, -4 }, { -12159, 10, -4 }, { -597, 10, -4 }, { -12246, 10, -4 }, { -5603, 10, -4 }, { 1271, 10, -4 }, { 4435, 10, -4 }, { 713, 10, -4 }, { 13091, 10, -4 }, { 14554, 10, -4 }, { 28061, 10, -4 }, { -329, 10, -3 }, { -2215, 10, -4 }, { 21332, 10, -4 }, { 30945, 10, -4 }, { -17152, 10, -4 }, { 11293, 10, -4 }, { 21817, 10, -4 }, { -18467, 10, -4 }, { -8351, 10, -4 }, { -4016, 10, -4 }, { 6788, 10, -4 }, { -8428, 10, -4 }, { -22505, 10, -4 }, { 9786, 10, -4 }, { -19213, 10, -4 }, { -16416, 10, -4 }, { -14475, 10, -4 }, { -9024, 10, -4 }, { 5142, 10, -4 }, { 8499, 10, -4 }, { -22583, 10, -4 }, { 4669, 10, -4 }, { 5807, 10, -4 }, { 10667, 10, -4 }, { -598, 10, -3 }, { -2914, 10, -4 }, { 19848, 10, -4 }, { 12849, 10, -4 }, { 6638, 10, -4 }, { 36417, 10, -4 }, { -1295, 10, -4 }, { 4364, 10, -4 }, { -9692, 10, -4 }, { -4816, 10, -4 }, { 2446, 10, -3 }, { 11321, 10, -4 }, { 41443, 10, -4 }, { -19015, 10, -4 }, { -24789, 10, -4 }, { 12525, 10, -4 }, { 31227, 10, -4 }, { -31979, 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 "00509D4B00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 189696, 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 { 50809, 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 { "11244481 83 18130206216829605967", "11725454 13 14057013719018656244", "12156800 1 16084466066294683257", "14251757 17 18202563990737905598", "19319366 153 17825111411435992203", "20397935 3 17764846031949663186", "20429585 67 16558736894333042744", "23419403 2 17774443909815023626", "238918 7 17549817137229281232", "6287921 2 17768250472453580651", "6823239 73 18339915030524408219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 748, 10, -2 }, { 49, 10, -1 }, { 294, 10, -2 }, { 111, 10, -2 }, { 124, 10, -2 }, { -66, 10, -2 }, { -337, 10, -2 }, { 637, 10, -2 }, { 19, 10, -1 }, { -99, 10, -2 }, { -323, 10, -2 }, { -32, 10, -2 }, { 159, 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 { 888258, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2888, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 81, 39, 45, 101, 43, 41, 113, 28, 136, 63, 40, 103, 2, 109, 55, 134, 14, 120, 121, 16, 85, 80, 102, 4, 13, 18, 106, 52, 105, 95, 111, 44, 71, 77, 76, 83, 7, 112, 17, 58, 25, 79, 31, 123, 75, 90, 98, 1, 47, 137, 92, 124, 127, 56, 94, 51, 48, 115, 36, 37, 104, 23, 42, 130, 66, 21, 88, 117, 29, 60, 67, 69, 9, 64, 138, 20, 34, 38, 126, 119, 15, 110, 27, 99, 11, 30, 128, 73, 100, 108, 72, 91, 93, 89, 131, 96, 24, 46, 26, 5, 122, 10, 125, 82, 12, 84, 57, 35, 87, 61, 50, 132, 70, 54, 32, 53, 59, 33, 118, 22, 78, 74, 97, 107, 114, 68, 65, 62, 86, 8, 133, 116, 49, 129, 135, 6, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.68", "10 0.14", "12 -0.29", "14 -0.29", "15 0.28", "16 -0.29", "18 0.14", "19 0.28", "2 -0.68", "20 -0.29", "21 0.06", "22 -0.29", "23 -0.29", "24 0.66", "3 -0.65", "37 0.4", "38 0.15", "39 0.4", "4 -0.57", "43 0.15", "46 0.15", "5 0.28", "53 0.15", "56 0.15", "57 0.15", "58 0.5", "8 0.28" } }, { 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 { 15, 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 { "10", "1 1 acceptor", "1 1 donor", "1 13 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 17 18 21 22 hydrophobe", "4 6 7 9 11 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }