PC-Compound ::= { id { id cid 18403344 }, 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 }, element { f, f, f, f, f, f, 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, 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, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 38, 38, 39, 39, 39, 40, 40, 41 }, aid2 { 36, 36, 36, 37, 37, 37, 12, 52, 21, 15, 16, 18, 21, 22, 30, 18, 26, 13, 14, 42, 15, 43, 44, 16, 45, 46, 47, 48, 49, 50, 19, 21, 24, 25, 20, 28, 29, 23, 51, 23, 26, 27, 53, 54, 55, 56, 57, 58, 59, 33, 35, 31, 60, 32, 61, 62, 63, 64, 34, 37, 34, 36, 38, 39, 65, 40, 66, 41, 67, 68, 69, 70, 41, 71, 72 }, order { single, single, single, single, single, single, single, single, 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, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -54018, 10, -4 }, { -53325, 10, -4 }, { -68574, 10, -4 }, { -29858, 10, -4 }, { -50796, 10, -4 }, { -35421, 10, -4 }, { 94879, 10, -4 }, { 1763, 10, -4 }, { 55054, 10, -4 }, { 922, 10, -4 }, { 37883, 10, -4 }, { 83278, 10, -4 }, { 72768, 10, -4 }, { 77838, 10, -4 }, { 59647, 10, -4 }, { 64747, 10, -4 }, { -19759, 10, -4 }, { 41471, 10, -4 }, { -29306, 10, -4 }, { 32503, 10, -4 }, { -4766, 10, -4 }, { 14899, 10, -4 }, { 18981, 10, -4 }, { -23459, 10, -4 }, { -21234, 10, -4 }, { 24655, 10, -4 }, { 9401, 10, -4 }, { -29594, 10, -4 }, { -37699, 10, -4 }, { -6516, 10, -4 }, { -38275, 10, -4 }, { -46379, 10, -4 }, { 3639, 10, -4 }, { -46668, 10, -4 }, { 5968, 10, -4 }, { -55363, 10, -4 }, { -38587, 10, -4 }, { -5557, 10, -4 }, { 7072, 10, -4 }, { -3227, 10, -4 }, { -8988, 10, -4 }, { 86116, 10, -4 }, { 70992, 10, -4 }, { 76561, 10, -4 }, { 85266, 10, -4 }, { 76286, 10, -4 }, { 52306, 10, -4 }, { 61021, 10, -4 }, { 66569, 10, -4 }, { 60855, 10, -4 }, { 35867, 10, -4 }, { 101407, 10, -4 }, { -21294, 10, -4 }, { -34106, 10, -4 }, { -17768, 10, -4 }, { -30725, 10, -4 }, { -21167, 10, -4 }, { -13233, 10, -4 }, { 22154, 10, -4 }, { -22934, 10, -4 }, { -37761, 10, -4 }, { -13221, 10, -4 }, { 505, 10, -4 }, { -1205, 10, -3 }, { -53433, 10, -4 }, { 10469, 10, -4 }, { -10119, 10, -4 }, { 17755, 10, -4 }, { 4358, 10, -4 }, { 1663, 10, -4 }, { -5876, 10, -4 }, { -16144, 10, -4 } }, y { { 1784, 10, -3 }, { -3607, 10, -4 }, { 4967, 10, -4 }, { -21091, 10, -4 }, { -23783, 10, -4 }, { -3223, 10, -3 }, { -973, 10, -3 }, { 21286, 10, -4 }, { 2195, 10, -4 }, { 15754, 10, -4 }, { 18232, 10, -4 }, { -3663, 10, -4 }, { -14441, 10, -4 }, { 6866, 10, -4 }, { -8486, 10, -4 }, { 12833, 10, -4 }, { 24804, 10, -4 }, { 5591, 10, -4 }, { 13417, 10, -4 }, { -4362, 10, -4 }, { 2047, 10, -3 }, { 11764, 10, -4 }, { -1135, 10, -4 }, { 28578, 10, -4 }, { 37881, 10, -4 }, { 20997, 10, -4 }, { -11385, 10, -4 }, { 1713, 10, -4 }, { 14775, 10, -4 }, { 14656, 10, -4 }, { -8638, 10, -4 }, { 4425, 10, -4 }, { -19642, 10, -4 }, { -7282, 10, -4 }, { -12916, 10, -4 }, { 5879, 10, -4 }, { -21155, 10, -4 }, { -29427, 10, -4 }, { -18292, 10, -4 }, { -22701, 10, -4 }, { -30957, 10, -4 }, { 97, 10, -3 }, { -19976, 10, -4 }, { -21823, 10, -4 }, { 14795, 10, -4 }, { 2342, 10, -4 }, { -1658, 10, -3 }, { -4378, 10, -4 }, { 18821, 10, -4 }, { 19561, 10, -4 }, { -14352, 10, -4 }, { -269, 10, -3 }, { 20602, 10, -4 }, { 31061, 10, -4 }, { 37349, 10, -4 }, { 42833, 10, -4 }, { 3711, 10, -3 }, { 44916, 10, -4 }, { 31263, 10, -4 }, { 498, 10, -4 }, { 23785, 10, -4 }, { 6066, 10, -4 }, { 13504, 10, -4 }, { 23609, 10, -4 }, { -15352, 10, -4 }, { -6704, 10, -4 }, { -35965, 10, -4 }, { -20033, 10, -4 }, { -8376, 10, -4 }, { -2559, 10, -3 }, { -23914, 10, -4 }, { -38578, 10, -4 } }, z { { -25967, 10, -4 }, { -29124, 10, -4 }, { -16206, 10, -4 }, { 2956, 10, -3 }, { 24583, 10, -4 }, { 11732, 10, -4 }, { -4632, 10, -4 }, { 20949, 10, -4 }, { -574, 10, -4 }, { -1557, 10, -4 }, { 235, 10, -3 }, { 933, 10, -4 }, { 334, 10, -3 }, { -8674, 10, -4 }, { 8386, 10, -4 }, { -3586, 10, -4 }, { 10678, 10, -4 }, { -828, 10, -4 }, { 6848, 10, -4 }, { -4359, 10, -4 }, { 10448, 10, -4 }, { -1442, 10, -4 }, { -4648, 10, -4 }, { 25309, 10, -4 }, { 2533, 10, -4 }, { 1958, 10, -4 }, { -8316, 10, -4 }, { 14427, 10, -4 }, { -421, 10, -3 }, { -14177, 10, -4 }, { 10948, 10, -4 }, { -7691, 10, -4 }, { 1339, 10, -4 }, { -111, 10, -4 }, { -21749, 10, -4 }, { -1951, 10, -3 }, { 19053, 10, -4 }, { -2441, 10, -4 }, { 1583, 10, -3 }, { -25527, 10, -4 }, { -15874, 10, -4 }, { 10455, 10, -4 }, { -5978, 10, -4 }, { 10508, 10, -4 }, { -10157, 10, -4 }, { -1856, 10, -3 }, { 9211, 10, -4 }, { 18467, 10, -4 }, { 5425, 10, -4 }, { -11332, 10, -4 }, { -6994, 10, -4 }, { -6178, 10, -4 }, { 32506, 10, -4 }, { 2624, 10, -3 }, { 28647, 10, -4 }, { 4988, 10, -4 }, { -8296, 10, -4 }, { 517, 10, -3 }, { 446, 10, -3 }, { 22922, 10, -4 }, { -10232, 10, -4 }, { -13796, 10, -4 }, { -2249, 10, -3 }, { -16553, 10, -4 }, { -2825, 10, -4 }, { -29458, 10, -4 }, { 494, 10, -3 }, { 17475, 10, -4 }, { 19575, 10, -4 }, { 21959, 10, -4 }, { -3599, 10, -3 }, { -18817, 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 "0118D01000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1531199, 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 { 45671, 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 { "10032420 55 18196349478009111689", "10391435 84 18334288812693421424", "11007060 377 17704066318131141912", "11135926 11 18335143055322484963", "11513181 2 17630898096531186718", "11578080 2 16589413207859276383", "12106331 60 18341612594614638960", "12128747 34 18260838094415756810", "12156800 1 14379962128943986443", "131258 38 17325770777992983274", "13383668 90 16950564384892320691", "13811026 1 18409453591546085062", "14040222 275 16773248387687938184", "14068700 675 17704064114634311609", "15324884 4 18049425235709548025", "15328829 1 18189911962594173044", "20721686 56 18271248218709443502", "21796203 349 17913798225068789689", "23559900 14 18334572494561317561", "3383291 50 17917707998966749974", "392239 28 18199766862915595067", "4403749 210 18271803498120331912", "44802255 64 16805314471447816751", "463206 1 17916573363238598813", "57527295 17 18198321998291435861", "57527358 35 17024325221552514685", "57527452 28 17275097358723810461", "6009941 240 17749106695039685314", "6691757 9 17346599703648437246", "9896288 288 17345761759180428728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77344, 10, -2 }, { 1785, 10, -2 }, { 364, 10, -2 }, { 236, 10, -2 }, { 3735, 10, -2 }, { 22, 10, -2 }, { 1, 10, -1 }, { -157, 10, -2 }, { -298, 10, -2 }, { -312, 10, -2 }, { 85, 10, -2 }, { -469, 10, -2 }, { -93, 10, -2 }, { 89, 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 { 1675899, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4266, 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, 33, 19, 35, 27, 30, 34, 23, 10, 21, 12, 6, 26, 13, 32, 14, 16, 17, 28, 25, 8, 2, 18, 31, 11, 20, 4, 7, 3, 22, 24, 9, 5, 29, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "45", "1 -0.34", "10 -0.48", "11 -0.62", "12 0.28", "15 0.37", "16 0.37", "17 0.2", "18 0.41", "19 -0.14", "2 -0.34", "20 -0.15", "21 0.57", "22 0.12", "26 0.16", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.3", "31 -0.14", "32 -0.14", "33 -0.14", "34 -0.15", "35 -0.15", "36 1.16", "37 1.16", "38 -0.15", "39 0.14", "4 -0.34", "40 -0.15", "41 -0.15", "5 -0.34", "51 0.15", "52 0.4", "59 0.15", "6 -0.34", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.68", "71 0.15", "72 0.15", "8 -0.57", "9 -0.84" } }, { 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 { 92, 10, -1 } }, { 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 { "9", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "3 17 24 25 hydrophobe", "3 9 11 18 cation", "6 11 18 20 22 23 26 rings", "6 19 28 29 31 32 34 rings", "6 27 33 35 38 40 41 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 41, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }