PC-Compounds ::= { { id { id cid 51478162 }, 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 }, element { br, 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, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 13, 20, 9, 11, 13, 12, 15, 38, 12, 16, 8, 9, 12, 29, 10, 30, 31, 32, 33, 11, 34, 35, 36, 37, 14, 17, 39, 40, 16, 18, 19, 20, 41, 42, 21, 43, 22, 44, 23, 22, 45, 46, 24, 25, 26, 47, 27, 48, 28, 49, 28, 50 }, order { single, double, double, 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, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 29, 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 }, conformers { { x { { 60307, 10, -4 }, { -35145, 10, -4 }, { 7123, 10, -4 }, { -34764, 10, -4 }, { -4556, 10, -4 }, { -13176, 10, -4 }, { -28725, 10, -4 }, { -40813, 10, -4 }, { -302, 10, -2 }, { -44295, 10, -4 }, { -46327, 10, -4 }, { -15568, 10, -4 }, { -3011, 10, -3 }, { -18135, 10, -4 }, { 5617, 10, -4 }, { -13, 10, -4 }, { -5344, 10, -4 }, { 18857, 10, -4 }, { 7888, 10, -4 }, { 7228, 10, -4 }, { 26576, 10, -4 }, { 2121, 10, -3 }, { 20067, 10, -4 }, { 22346, 10, -4 }, { 29781, 10, -4 }, { 34339, 10, -4 }, { 41776, 10, -4 }, { 44055, 10, -4 }, { -28798, 10, -4 }, { -49498, 10, -4 }, { -3908, 10, -3 }, { -20754, 10, -4 }, { -37798, 10, -4 }, { -36378, 10, -4 }, { -5344, 10, -3 }, { -48428, 10, -4 }, { -5499, 10, -3 }, { -3978, 10, -4 }, { -18172, 10, -4 }, { -18893, 10, -4 }, { -5513, 10, -4 }, { -4754, 10, -4 }, { 23005, 10, -4 }, { 3814, 10, -4 }, { 36956, 10, -4 }, { 27465, 10, -4 }, { 15013, 10, -4 }, { 28159, 10, -4 }, { 35974, 10, -4 }, { 49238, 10, -4 } }, y { { -2495, 10, -4 }, { 26869, 10, -4 }, { 40195, 10, -4 }, { 9329, 10, -4 }, { -18442, 10, -4 }, { -20469, 10, -4 }, { -11666, 10, -4 }, { -18487, 10, -4 }, { 3692, 10, -4 }, { -12281, 10, -4 }, { 2753, 10, -4 }, { -16921, 10, -4 }, { 21319, 10, -4 }, { 27616, 10, -4 }, { -23295, 10, -4 }, { -24475, 10, -4 }, { 22433, 10, -4 }, { -26652, 10, -4 }, { -29273, 10, -4 }, { 28949, 10, -4 }, { -3141, 10, -3 }, { -32705, 10, -4 }, { 21343, 10, -4 }, { 12142, 10, -4 }, { 23436, 10, -4 }, { 5035, 10, -4 }, { 1633, 10, -3 }, { 713, 10, -3 }, { -14831, 10, -4 }, { -17446, 10, -4 }, { -2925, 10, -3 }, { 7996, 10, -4 }, { 6562, 10, -4 }, { -14306, 10, -4 }, { -16892, 10, -4 }, { 7009, 10, -4 }, { 4915, 10, -4 }, { -16347, 10, -4 }, { 26766, 10, -4 }, { 38431, 10, -4 }, { 24265, 10, -4 }, { 11603, 10, -4 }, { -25622, 10, -4 }, { -30305, 10, -4 }, { -34131, 10, -4 }, { -36416, 10, -4 }, { 10395, 10, -4 }, { 30529, 10, -4 }, { -2073, 10, -4 }, { 1807, 10, -3 } }, z { { 1321, 10, -4 }, { 15052, 10, -4 }, { -5605, 10, -4 }, { -231, 10, -4 }, { -15305, 10, -4 }, { 5081, 10, -4 }, { -12955, 10, -4 }, { -6334, 10, -4 }, { -13024, 10, -4 }, { 7163, 10, -4 }, { 5868, 10, -4 }, { -7345, 10, -4 }, { 5251, 10, -4 }, { -142, 10, -3 }, { -7495, 10, -4 }, { 5183, 10, -4 }, { 497, 10, -3 }, { -10346, 10, -4 }, { 15765, 10, -4 }, { -653, 10, -4 }, { 305, 10, -4 }, { 13137, 10, -4 }, { -176, 10, -4 }, { 10057, 10, -4 }, { -9964, 10, -4 }, { 10504, 10, -4 }, { -9519, 10, -4 }, { 715, 10, -4 }, { -23496, 10, -4 }, { -12971, 10, -4 }, { -5129, 10, -4 }, { -16336, 10, -4 }, { -20403, 10, -4 }, { 14455, 10, -4 }, { 11062, 10, -4 }, { 15734, 10, -4 }, { -5, 10, -2 }, { -25183, 10, -4 }, { -12296, 10, -4 }, { 386, 10, -4 }, { 1578, 10, -3 }, { 341, 10, -3 }, { -20308, 10, -4 }, { 25771, 10, -4 }, { -1443, 10, -4 }, { 21214, 10, -4 }, { 17877, 10, -4 }, { -18037, 10, -4 }, { 18563, 10, -4 }, { -17228, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03117E9200000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 555932, 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 { 45778, 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 { "10708813 3 18341897346419560425", "11513181 2 17844803694253292807", "11578080 2 17459736035356950271", "12422481 6 17980449327829594154", "12788726 201 18127707125673869640", "13122387 1 17186999791842231972", "13140716 1 18052254295763670417", "14114207 22 16032299608313415699", "14117953 113 16826430312332149868", "14251757 5 17687202180546478668", "15297060 5 17488747748634866466", "16120349 306 18412538791261919320", "19930381 70 18050280672429079883", "20721686 56 18338797805987559211", "20764821 26 18190199935101774554", "20905425 154 18271243824508889510", "3052486 1 18409732829445825236", "3298306 158 18336536192621813997", "338550 245 18409173177795444948", "392239 28 18191322652797047411", "437795 70 18127716876003564814", "463206 1 18267870480233794616", "474 4 18335414707530232454", "5081480 168 17056432944941993350", "57091435 65 18265616477017119946", "6287921 2 18130225930908972775" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55549, 10, -2 }, { 948, 10, -2 }, { 508, 10, -2 }, { 134, 10, -2 }, { 226, 10, -2 }, { 29, 10, -2 }, { 1, 10, -2 }, { 129, 10, -2 }, { 38, 10, -2 }, { 107, 10, -2 }, { 42, 10, -2 }, { -19, 10, -2 }, { -43, 10, -2 }, { -136, 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 { 1184922, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3137, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 6, 44, 51, 42, 2, 36, 59, 21, 54, 77, 63, 66, 56, 72, 10, 23, 65, 28, 58, 19, 60, 75, 46, 55, 71, 48, 49, 69, 79, 39, 35, 9, 20, 34, 14, 52, 25, 26, 53, 50, 24, 74, 68, 4, 22, 33, 11, 5, 38, 12, 32, 73, 1, 64, 37, 61, 47, 3, 13, 78, 57, 70, 30, 31, 18, 62, 7, 41, 43, 40, 67, 16, 17, 80, 45, 29, 76, 15, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.11", "11 0.3", "12 0.01", "13 0.57", "14 0.06", "15 -0.15", "16 0.23", "17 0.06", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.42", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.11", "3 -0.57", "38 0.27", "4 -0.66", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.03", "50 0.15", "6 -0.57", "7 0.18", "9 0.3" } }, { 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 { 72, 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 5 6 12 cation", "5 5 6 12 15 16 rings", "6 15 16 18 19 21 22 rings", "6 23 24 25 26 27 28 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }