PC-Compound ::= { id { id cid 46874453 }, 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 }, element { o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 22, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 13, 15, 12, 38, 14, 39, 16, 41, 21, 24, 13, 17, 18, 18, 19, 17, 21, 20, 21, 20, 47, 48, 26, 27, 49, 13, 14, 32, 33, 15, 34, 16, 35, 36, 37, 19, 40, 20, 23, 24, 42, 43, 25, 27, 44, 45, 26, 28, 29, 46, 30, 50, 31, 51, 31, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 2, top 14, bottom 13, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 6, bottom 12, below 33, parity any, type tetrahedral }, tetrahedral { center 14, above 3, top 15, bottom 12, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 16, bottom 14, below 35, parity counterclockwise, 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 }, conformers { { x { { -28695, 10, -4 }, { -35815, 10, -4 }, { -39624, 10, -4 }, { -5611, 10, -4 }, { 11593, 10, -4 }, { -29638, 10, -4 }, { -3097, 10, -3 }, { -8523, 10, -4 }, { 1247, 10, -4 }, { -9293, 10, -4 }, { 3449, 10, -3 }, { -27666, 10, -4 }, { -33472, 10, -4 }, { -26879, 10, -4 }, { -23115, 10, -4 }, { -8064, 10, -4 }, { -1842, 10, -3 }, { -36859, 10, -4 }, { -19435, 10, -4 }, { -9088, 10, -4 }, { 892, 10, -4 }, { 35469, 10, -4 }, { 3518, 10, -3 }, { 24002, 10, -4 }, { 35475, 10, -4 }, { 35032, 10, -4 }, { 34576, 10, -4 }, { 36077, 10, -4 }, { 35161, 10, -4 }, { 36212, 10, -4 }, { 35762, 10, -4 }, { -17636, 10, -4 }, { -4444, 10, -3 }, { -19811, 10, -4 }, { -27622, 10, -4 }, { -3349, 10, -4 }, { -34, 10, -2 }, { -32114, 10, -4 }, { -38653, 10, -4 }, { -46272, 10, -4 }, { 4036, 10, -4 }, { 34861, 10, -4 }, { 4506, 10, -3 }, { 24743, 10, -4 }, { 24707, 10, -4 }, { 34181, 10, -4 }, { -16992, 10, -4 }, { -1653, 10, -4 }, { 34076, 10, -4 }, { 36686, 10, -4 }, { 34811, 10, -4 }, { 36732, 10, -4 }, { 35889, 10, -4 } }, y { { -11832, 10, -4 }, { -18981, 10, -4 }, { -36747, 10, -4 }, { -19309, 10, -4 }, { 13926, 10, -4 }, { 662, 10, -3 }, { 27224, 10, -4 }, { 8322, 10, -4 }, { 30554, 10, -4 }, { 47907, 10, -4 }, { -23244, 10, -4 }, { -17629, 10, -4 }, { -7683, 10, -4 }, { -3036, 10, -3 }, { -25124, 10, -4 }, { -24143, 10, -4 }, { 1316, 10, -3 }, { 15477, 10, -4 }, { 25916, 10, -4 }, { 34765, 10, -4 }, { 17782, 10, -4 }, { 10804, 10, -4 }, { -1811, 10, -4 }, { 20253, 10, -4 }, { -2628, 10, -4 }, { -16181, 10, -4 }, { -14645, 10, -4 }, { 6892, 10, -4 }, { -20709, 10, -4 }, { 251, 10, -3 }, { -11083, 10, -4 }, { -14523, 10, -4 }, { -7741, 10, -4 }, { -37622, 10, -4 }, { -31011, 10, -4 }, { -17318, 10, -4 }, { -33999, 10, -4 }, { -26197, 10, -4 }, { -44552, 10, -4 }, { 1281, 10, -3 }, { -18752, 10, -4 }, { 8087, 10, -4 }, { 15879, 10, -4 }, { 29176, 10, -4 }, { 23549, 10, -4 }, { -18448, 10, -4 }, { 51077, 10, -4 }, { 54144, 10, -4 }, { -33318, 10, -4 }, { 17531, 10, -4 }, { -3129, 10, -3 }, { 9804, 10, -4 }, { -14266, 10, -4 } }, z { { -12628, 10, -4 }, { 21795, 10, -4 }, { 1438, 10, -4 }, { -26855, 10, -4 }, { -18384, 10, -4 }, { 335, 10, -3 }, { 11755, 10, -4 }, { -8535, 10, -4 }, { -6105, 10, -4 }, { 6557, 10, -4 }, { -5056, 10, -4 }, { 10324, 10, -4 }, { 335, 10, -4 }, { 2128, 10, -4 }, { -11673, 10, -4 }, { -13764, 10, -4 }, { -881, 10, -4 }, { 10901, 10, -4 }, { 4437, 10, -4 }, { 1577, 10, -4 }, { -10616, 10, -4 }, { -19074, 10, -4 }, { -10789, 10, -4 }, { -1565, 10, -3 }, { 3414, 10, -4 }, { 6749, 10, -4 }, { -1571, 10, -3 }, { 13785, 10, -4 }, { 1999, 10, -3 }, { 27076, 10, -4 }, { 30108, 10, -4 }, { 13495, 10, -4 }, { 18, 10, -3 }, { 6254, 10, -4 }, { -19743, 10, -4 }, { -6644, 10, -4 }, { -12799, 10, -4 }, { 27159, 10, -4 }, { -4282, 10, -4 }, { 15508, 10, -4 }, { -27941, 10, -4 }, { -29687, 10, -4 }, { -17521, 10, -4 }, { -21982, 10, -4 }, { -5247, 10, -4 }, { -25823, 10, -4 }, { 12293, 10, -4 }, { 4339, 10, -4 }, { -5749, 10, -4 }, { 11741, 10, -4 }, { 2236, 10, -3 }, { 35116, 10, -4 }, { 40501, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB3F5500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 725195, 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 { 97138, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value slist { "11070050 100 17031313820454277641", "11427363 43 15333828301227990178", "12422481 6 18190157119121492227", "12553582 1 18191861223914248535", "12788726 201 18341884195234701848", "13692114 37 18114180887369980077", "14705955 166 17388543988661575936", "150020 26 17473545127817716442", "15403338 16 17917986179487344643", "17809404 112 18056508130021109722", "17974551 9 17978235185872830682", "19026451 147 17979930306126741098", "19315092 285 17272869609915430626", "19319366 153 17478312150721082396", "21315759 227 17416118369837806051", "21421861 104 17977096864872543161", "21703447 108 17903074426845538689", "3298306 158 17612879609450357825", "339767 52 18271816696047806526", "35225 105 17969229004476976060", "392239 28 17758703061134632144", "463206 1 17764858100771354699", "508706 21 18116156747565841862" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57873, 10, -2 }, { 854, 10, -2 }, { 484, 10, -2 }, { 25, 10, -1 }, { 28, 10, -1 }, { 217, 10, -2 }, { 65, 10, -2 }, { -417, 10, -2 }, { 336, 10, -2 }, { -456, 10, -2 }, { 8, 10, -2 }, { 255, 10, -2 }, { -79, 10, -2 }, { -156, 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 { 1277996, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3079, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 66, 32, 60, 41, 47, 100, 40, 91, 78, 94, 82, 33, 16, 25, 81, 90, 112, 70, 80, 24, 21, 111, 15, 106, 69, 50, 54, 39, 43, 31, 56, 72, 79, 2, 114, 17, 96, 115, 48, 35, 45, 104, 44, 11, 109, 59, 57, 97, 105, 14, 89, 42, 67, 88, 13, 23, 108, 19, 5, 49, 76, 87, 30, 98, 103, 71, 34, 86, 107, 84, 64, 28, 37, 99, 83, 68, 62, 38, 55, 18, 46, 63, 20, 74, 110, 7, 95, 51, 77, 53, 9, 73, 92, 65, 3, 36, 29, 102, 6, 8, 10, 52, 26, 22, 27, 75, 4, 101, 12, 113, 61, 58, 93, 85 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 -0.56", "10 -0.9", "11 0.03", "12 0.28", "13 0.54", "14 0.28", "15 0.28", "16 0.28", "17 0.11", "18 0.04", "19 0.23", "2 -0.68", "20 0.41", "21 0.7", "22 0.18", "23 -0.18", "24 0.28", "26 -0.15", "27 -0.3", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "38 0.4", "39 0.4", "4 -0.68", "40 0.15", "41 0.4", "46 0.15", "47 0.4", "48 0.4", "49 0.27", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.05", "7 -0.57", "8 -0.57", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "3 6 7 18 cation", "3 6 8 17 cation", "3 8 9 21 cation", "5 1 12 13 14 15 rings", "5 11 23 25 26 27 rings", "5 6 7 17 18 19 rings", "6 25 26 28 29 30 31 rings", "6 8 9 17 19 20 21 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }