PC-Compounds ::= { { id { id cid 60192602 }, 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, 77, 78, 79, 80, 81, 82 }, element { o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 33, 33, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 43, 43, 43 }, aid2 { 11, 20, 17, 24, 75, 32, 37, 32, 42, 43, 12, 13, 17, 16, 22, 26, 14, 31, 32, 11, 12, 15, 44, 14, 45, 46, 47, 24, 25, 48, 49, 50, 51, 52, 53, 17, 18, 19, 21, 22, 27, 23, 54, 55, 23, 28, 29, 30, 56, 57, 58, 59, 60, 61, 62, 63, 33, 64, 35, 65, 34, 66, 36, 67, 68, 69, 70, 34, 71, 72, 36, 73, 74, 38, 39, 40, 76, 41, 77, 42, 78, 42, 79, 80, 81, 82 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 15, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 14, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 24, bottom 25, below 48, 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, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, conformers { { x { { 283, 10, -3 }, { 36639, 10, -4 }, { 66056, 10, -4 }, { -20869, 10, -4 }, { -3191, 10, -3 }, { -67985, 10, -4 }, { 30675, 10, -4 }, { 4661, 10, -4 }, { -9377, 10, -4 }, { 24057, 10, -4 }, { 11045, 10, -4 }, { 21302, 10, -4 }, { 43875, 10, -4 }, { 2463, 10, -4 }, { 33392, 10, -4 }, { 14928, 10, -4 }, { 28155, 10, -4 }, { 10107, 10, -4 }, { -3384, 10, -4 }, { 3622, 10, -4 }, { 18097, 10, -4 }, { -6522, 10, -4 }, { 15252, 10, -4 }, { 54629, 10, -4 }, { 46547, 10, -4 }, { 5619, 10, -4 }, { -13229, 10, -4 }, { 28963, 10, -4 }, { -19031, 10, -4 }, { 23483, 10, -4 }, { -8583, 10, -4 }, { -21681, 10, -4 }, { -25787, 10, -4 }, { -28633, 10, -4 }, { 37017, 10, -4 }, { 34286, 10, -4 }, { -32744, 10, -4 }, { -38368, 10, -4 }, { -38965, 10, -4 }, { -5021, 10, -3 }, { -50808, 10, -4 }, { -5643, 10, -3 }, { -73181, 10, -4 }, { 29239, 10, -4 }, { 13758, 10, -4 }, { 11142, 10, -4 }, { 21848, 10, -4 }, { 44006, 10, -4 }, { -5, 10, -2 }, { 7961, 10, -4 }, { 34382, 10, -4 }, { 43449, 10, -4 }, { 2974, 10, -3 }, { -5633, 10, -4 }, { 3544, 10, -4 }, { 51156, 10, -4 }, { 57832, 10, -4 }, { 48074, 10, -4 }, { 55612, 10, -4 }, { 38278, 10, -4 }, { -2972, 10, -4 }, { 14768, 10, -4 }, { 5557, 10, -4 }, { -11178, 10, -4 }, { 31255, 10, -4 }, { -21303, 10, -4 }, { 21519, 10, -4 }, { -682, 10, -4 }, { -1801, 10, -3 }, { -6191, 10, -4 }, { -33392, 10, -4 }, { -38451, 10, -4 }, { 45395, 10, -4 }, { 40527, 10, -4 }, { 72617, 10, -4 }, { -33527, 10, -4 }, { -34619, 10, -4 }, { -53999, 10, -4 }, { -55604, 10, -4 }, { -66325, 10, -4 }, { -75915, 10, -4 }, { -8239, 10, -3 } }, y { { -13659, 10, -4 }, { 23295, 10, -4 }, { -7253, 10, -4 }, { -18374, 10, -4 }, { -3447, 10, -3 }, { 10948, 10, -4 }, { 1618, 10, -4 }, { 21877, 10, -4 }, { -37524, 10, -4 }, { -1913, 10, -3 }, { -24567, 10, -4 }, { -9761, 10, -4 }, { -1015, 10, -4 }, { -32851, 10, -4 }, { -3065, 10, -3 }, { 1683, 10, -3 }, { 14363, 10, -4 }, { 15557, 10, -4 }, { 20348, 10, -4 }, { -10746, 10, -4 }, { 10477, 10, -4 }, { 24104, 10, -4 }, { -1845, 10, -4 }, { 35, 10, -3 }, { 8415, 10, -4 }, { 25, 10, -1 }, { 21954, 10, -4 }, { 18212, 10, -4 }, { 29226, 10, -4 }, { -6032, 10, -4 }, { -50535, 10, -4 }, { -30531, 10, -4 }, { 27062, 10, -4 }, { 30617, 10, -4 }, { 13824, 10, -4 }, { 1702, 10, -4 }, { -10983, 10, -4 }, { -6852, 10, -4 }, { -7746, 10, -4 }, { 518, 10, -4 }, { -375, 10, -4 }, { 3756, 10, -4 }, { 14847, 10, -4 }, { -13335, 10, -4 }, { -30866, 10, -4 }, { -5778, 10, -4 }, { -15158, 10, -4 }, { -11176, 10, -4 }, { -26816, 10, -4 }, { -4149, 10, -3 }, { -37812, 10, -4 }, { -27028, 10, -4 }, { -36058, 10, -4 }, { -5586, 10, -4 }, { -2008, 10, -3 }, { -3576, 10, -4 }, { 10704, 10, -4 }, { 18831, 10, -4 }, { 5312, 10, -4 }, { 8168, 10, -4 }, { 20568, 10, -4 }, { 2089, 10, -3 }, { 35877, 10, -4 }, { 19257, 10, -4 }, { 27771, 10, -4 }, { 32087, 10, -4 }, { -1545, 10, -3 }, { -50128, 10, -4 }, { -53142, 10, -4 }, { -58195, 10, -4 }, { 28254, 10, -4 }, { 34558, 10, -4 }, { 19884, 10, -4 }, { -1735, 10, -4 }, { -6251, 10, -4 }, { -913, 10, -3 }, { -10935, 10, -4 }, { 345, 10, -3 }, { 2122, 10, -4 }, { 21587, 10, -4 }, { 6151, 10, -4 }, { 20471, 10, -4 } }, z { { -7024, 10, -4 }, { 10763, 10, -4 }, { 15035, 10, -4 }, { 6875, 10, -4 }, { -5571, 10, -4 }, { 6794, 10, -4 }, { 16427, 10, -4 }, { 13201, 10, -4 }, { 402, 10, -4 }, { 3807, 10, -4 }, { -2635, 10, -4 }, { 15812, 10, -4 }, { 22034, 10, -4 }, { 6925, 10, -4 }, { 7727, 10, -4 }, { 5563, 10, -4 }, { 10954, 10, -4 }, { -7403, 10, -4 }, { -7522, 10, -4 }, { -2096, 10, -3 }, { -18467, 10, -4 }, { 5537, 10, -4 }, { -24758, 10, -4 }, { 11276, 10, -4 }, { 33696, 10, -4 }, { 27337, 10, -4 }, { -1751, 10, -3 }, { -22905, 10, -4 }, { 9166, 10, -4 }, { -35371, 10, -4 }, { -6369, 10, -4 }, { 22, 10, -4 }, { -14044, 10, -4 }, { -887, 10, -4 }, { -33398, 10, -4 }, { -39621, 10, -4 }, { 6855, 10, -4 }, { -5224, 10, -4 }, { 18912, 10, -4 }, { -5245, 10, -4 }, { 18893, 10, -4 }, { 6814, 10, -4 }, { -5911, 10, -4 }, { -3911, 10, -4 }, { -1121, 10, -3 }, { 15301, 10, -4 }, { 25344, 10, -4 }, { 2614, 10, -3 }, { 15569, 10, -4 }, { 10803, 10, -4 }, { -502, 10, -4 }, { 9996, 10, -4 }, { 16514, 10, -4 }, { -23724, 10, -4 }, { -26723, 10, -4 }, { 1661, 10, -4 }, { 9767, 10, -4 }, { 30756, 10, -4 }, { 39018, 10, -4 }, { 40884, 10, -4 }, { 32446, 10, -4 }, { 3163, 10, -3 }, { 28412, 10, -4 }, { -27832, 10, -4 }, { -18239, 10, -4 }, { 19381, 10, -4 }, { -40449, 10, -4 }, { -13916, 10, -4 }, { -11239, 10, -4 }, { 1064, 10, -4 }, { -21715, 10, -4 }, { 1606, 10, -4 }, { -36717, 10, -4 }, { -47818, 10, -4 }, { 7928, 10, -4 }, { -14685, 10, -4 }, { 28345, 10, -4 }, { -14976, 10, -4 }, { 28317, 10, -4 }, { -1116, 10, -3 }, { -11982, 10, -4 }, { -4049, 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 "0396775A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1419076, 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 { 55913, 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 { "11135609 12 17821728291181977445", "11513181 2 18128235823331814038", "11578080 2 16486987248806945774", "12156800 1 18339938073430029662", "12422481 6 18335692862470310880", "12633046 712 16806731888054553355", "12633257 1 18342733070014892057", "13165054 342 18191587673706593260", "13751561 76 18060424577374699430", "15328829 1 17749680662069342548", "20764821 26 18335411405264300015", "22223350 30 18268728232231700695", "3052486 1 18192724550932049006", "392239 28 18127953253005963402", "513532 50 17703796911543216479" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 83476, 10, -2 }, { 1159, 10, -2 }, { 464, 10, -2 }, { 337, 10, -2 }, { 1141, 10, -2 }, { 439, 10, -2 }, { -174, 10, -2 }, { -232, 10, -2 }, { 433, 10, -2 }, { 177, 10, -2 }, { -21, 10, -2 }, { -55, 10, -1 }, { -144, 10, -2 }, { -26, 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 { 1802838, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 459, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 22, 19, 50, 43, 23, 14, 24, 20, 58, 7, 32, 16, 36, 31, 13, 57, 53, 12, 47, 44, 39, 40, 29, 18, 25, 37, 28, 38, 2, 41, 48, 33, 26, 6, 11, 30, 54, 27, 51, 52, 21, 3, 42, 15, 55, 4, 56, 59, 8, 49, 35, 5, 9, 10, 34, 45, 17, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.56", "11 0.28", "12 0.3", "13 0.3", "14 0.3", "16 -0.24", "17 0.71", "18 -0.05", "2 -0.57", "20 0.42", "21 0.05", "22 -0.15", "23 -0.14", "24 0.28", "26 0.26", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.3", "32 0.78", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.08", "38 -0.15", "39 -0.15", "4 -0.23", "40 -0.15", "41 -0.15", "42 0.08", "43 0.28", "5 -0.57", "6 -0.36", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.66", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.4", "76 0.15", "77 0.15", "78 0.15", "79 0.15", "8 0.05", "9 -0.66" } }, { 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 { 92, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "5 8 16 18 19 22 rings", "6 19 22 27 29 33 34 rings", "6 21 23 28 30 35 36 rings", "6 37 38 39 40 41 42 rings" } } }, count { heavy-atom 43, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }