PC-Compounds ::= { { id { id cid 22997305 }, 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 }, element { cl, o, o, o, o, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 34, 35, 35, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 33, 17, 22, 20, 21, 28, 69, 28, 34, 39, 36, 40, 14, 15, 20, 18, 21, 23, 12, 13, 28, 41, 14, 42, 43, 15, 44, 45, 46, 47, 48, 49, 18, 25, 26, 27, 19, 21, 50, 51, 52, 20, 53, 54, 24, 29, 55, 24, 30, 31, 56, 57, 58, 59, 60, 61, 62, 63, 64, 34, 35, 32, 65, 33, 66, 33, 67, 36, 37, 68, 38, 38, 70, 71, 72, 73, 74, 75, 76, 77 }, order { single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 2, top 19, bottom 21, below 50, parity any, type tetrahedral }, tetrahedral { center 22, above 2, top 24, bottom 29, below 55, parity any, 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 }, conformers { { x { { -44032, 10, -4 }, { -1091, 10, -4 }, { 21129, 10, -4 }, { 2307, 10, -4 }, { 85684, 10, -4 }, { 77557, 10, -4 }, { -8679, 10, -4 }, { -22861, 10, -4 }, { 40772, 10, -4 }, { -16152, 10, -4 }, { 68858, 10, -4 }, { 6011, 10, -3 }, { 60538, 10, -4 }, { 48218, 10, -4 }, { 48768, 10, -4 }, { -32727, 10, -4 }, { 5101, 10, -4 }, { -23605, 10, -4 }, { 19672, 10, -4 }, { 27179, 10, -4 }, { -2933, 10, -4 }, { -10503, 10, -4 }, { -22676, 10, -4 }, { -19797, 10, -4 }, { -4285, 10, -3 }, { -23875, 10, -4 }, { -40277, 10, -4 }, { 77613, 10, -4 }, { -18192, 10, -4 }, { -32608, 10, -4 }, { -26522, 10, -4 }, { -39193, 10, -4 }, { -36081, 10, -4 }, { -1689, 10, -3 }, { -2659, 10, -3 }, { -24022, 10, -4 }, { -33721, 10, -4 }, { -32437, 10, -4 }, { -14696, 10, -4 }, { -30495, 10, -4 }, { 75663, 10, -4 }, { 66012, 10, -4 }, { 56207, 10, -4 }, { 56545, 10, -4 }, { 66606, 10, -4 }, { 4193, 10, -3 }, { 51567, 10, -4 }, { 42645, 10, -4 }, { 52302, 10, -4 }, { 4508, 10, -4 }, { -16332, 10, -4 }, { -29074, 10, -4 }, { 2432, 10, -3 }, { 20386, 10, -4 }, { -446, 10, -3 }, { -38732, 10, -4 }, { -50346, 10, -4 }, { -48312, 10, -4 }, { -18579, 10, -4 }, { -16455, 10, -4 }, { -2995, 10, -3 }, { -33311, 10, -4 }, { -46662, 10, -4 }, { -46672, 10, -4 }, { -35385, 10, -4 }, { -2426, 10, -3 }, { -46609, 10, -4 }, { -26873, 10, -4 }, { 91493, 10, -4 }, { -40075, 10, -4 }, { -38233, 10, -4 }, { -25317, 10, -4 }, { -13391, 10, -4 }, { -952, 10, -3 }, { -41256, 10, -4 }, { -27412, 10, -4 }, { -28369, 10, -4 } }, y { { -6061, 10, -4 }, { 149, 10, -3 }, { -6623, 10, -4 }, { 31773, 10, -4 }, { -1083, 10, -3 }, { 64, 10, -4 }, { -33658, 10, -4 }, { -50422, 10, -4 }, { 455, 10, -4 }, { 25481, 10, -4 }, { 517, 10, -3 }, { 15709, 10, -4 }, { -4977, 10, -4 }, { 9667, 10, -4 }, { -10451, 10, -4 }, { 33884, 10, -4 }, { 12645, 10, -4 }, { 37037, 10, -4 }, { 12908, 10, -4 }, { 1349, 10, -4 }, { 2405, 10, -3 }, { -518, 10, -3 }, { 17161, 10, -4 }, { 3489, 10, -4 }, { 22838, 10, -4 }, { 28955, 10, -4 }, { 46483, 10, -4 }, { -1905, 10, -4 }, { -14595, 10, -4 }, { 23087, 10, -4 }, { -3422, 10, -4 }, { 16033, 10, -4 }, { 2753, 10, -4 }, { -28403, 10, -4 }, { -9244, 10, -4 }, { -369, 10, -2 }, { -1774, 10, -3 }, { -31568, 10, -4 }, { -42114, 10, -4 }, { -58391, 10, -4 }, { 10408, 10, -4 }, { 21903, 10, -4 }, { 22453, 10, -4 }, { 111, 10, -4 }, { -13314, 10, -4 }, { 1773, 10, -3 }, { 3913, 10, -4 }, { -16906, 10, -4 }, { -16569, 10, -4 }, { 12602, 10, -4 }, { 44603, 10, -4 }, { 4245, 10, -3 }, { 22289, 10, -4 }, { 1204, 10, -3 }, { -10933, 10, -4 }, { 13973, 10, -4 }, { 26705, 10, -4 }, { 19647, 10, -4 }, { 19685, 10, -4 }, { 36509, 10, -4 }, { 26975, 10, -4 }, { 54446, 10, -4 }, { 50358, 10, -4 }, { 44373, 10, -4 }, { 3354, 10, -3 }, { -13939, 10, -4 }, { 21148, 10, -4 }, { 1344, 10, -4 }, { -15564, 10, -4 }, { -13572, 10, -4 }, { -37544, 10, -4 }, { -39862, 10, -4 }, { -52599, 10, -4 }, { -40491, 10, -4 }, { -56932, 10, -4 }, { -56789, 10, -4 }, { -68869, 10, -4 } }, z { { -43498, 10, -4 }, { 41, 10, -2 }, { -10997, 10, -4 }, { 11846, 10, -4 }, { -283, 10, -3 }, { 15471, 10, -4 }, { -595, 10, -3 }, { 1087, 10, -3 }, { -811, 10, -4 }, { -727, 10, -4 }, { -652, 10, -3 }, { 346, 10, -4 }, { -14426, 10, -4 }, { 7826, 10, -4 }, { -6373, 10, -4 }, { 16442, 10, -4 }, { -204, 10, -3 }, { 4378, 10, -4 }, { 2338, 10, -4 }, { -3781, 10, -4 }, { 3749, 10, -4 }, { -4208, 10, -4 }, { -10558, 10, -4 }, { -12674, 10, -4 }, { 12968, 10, -4 }, { 28038, 10, -4 }, { 21004, 10, -4 }, { 341, 10, -3 }, { 491, 10, -3 }, { -18726, 10, -4 }, { -23075, 10, -4 }, { -28817, 10, -4 }, { -31064, 10, -4 }, { 3584, 10, -4 }, { 14654, 10, -4 }, { 12042, 10, -4 }, { 23111, 10, -4 }, { 21805, 10, -4 }, { -15723, 10, -4 }, { 19906, 10, -4 }, { -13363, 10, -4 }, { 7202, 10, -4 }, { -7394, 10, -4 }, { -23302, 10, -4 }, { -18127, 10, -4 }, { 11639, 10, -4 }, { 16528, 10, -4 }, { -12751, 10, -4 }, { 2008, 10, -4 }, { -12993, 10, -4 }, { 7649, 10, -4 }, { -3331, 10, -4 }, { -892, 10, -4 }, { 13248, 10, -4 }, { -11323, 10, -4 }, { 8396, 10, -4 }, { 5952, 10, -4 }, { 21926, 10, -4 }, { 25736, 10, -4 }, { 3086, 10, -3 }, { 36953, 10, -4 }, { 23855, 10, -4 }, { 12988, 10, -4 }, { 29649, 10, -4 }, { -18174, 10, -4 }, { -24787, 10, -4 }, { -349, 10, -2 }, { 16507, 10, -4 }, { 3499, 10, -4 }, { 30872, 10, -4 }, { 28755, 10, -4 }, { -17201, 10, -4 }, { -12902, 10, -4 }, { -25223, 10, -4 }, { 18473, 10, -4 }, { 30294, 10, -4 }, { 17542, 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 "015EE93900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1497746, 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 { 6605, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10290309 65 18187649050967564514", "13690498 29 17750516350556244870", "14659021 117 18059277842629099924", "15064986 266 18343591733331568804", "15274700 242 18197771116040698211", "15361156 5 17987813904131164148", "15513586 35 17558558147528729248", "16114785 44 18130796616261595979", "17980427 26 17689442590375562457", "19319366 153 17907863903548563617", "20505436 4 17771061597648344213", "21756936 100 18341053995279095641", "23523787 8 17680950168537182743", "3380486 145 17626652057512996077", "3383291 50 18343293786569637647", "376196 1 15579181842891589181", "4015057 19 18058714923073239568", "4073 2 18341898468613767448", "4409770 3 18187641427494883823", "44802255 64 17241035509996432510", "469060 322 17023199239709035801", "484985 159 18334579061728862689", "5080951 261 17967814963741064848", "57527452 28 17822306691045198017", "57527585 103 18338531801725531965", "59755656 520 18337116648397859376", "6691757 9 18334851672304569736" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 774, 10, 0 }, { 1501, 10, -2 }, { 633, 10, -2 }, { 316, 10, -2 }, { 51, 10, 0 }, { 595, 10, -2 }, { 236, 10, -2 }, { -117, 10, -2 }, { 111, 10, -2 }, { -1194, 10, -2 }, { -526, 10, -2 }, { -676, 10, -2 }, { 6, 10, -2 }, { 83, 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 { 1640089, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4322, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 62, 16, 15, 81, 77, 103, 43, 96, 80, 66, 100, 38, 79, 19, 47, 106, 67, 59, 98, 24, 70, 76, 49, 57, 90, 32, 83, 89, 51, 63, 104, 72, 9, 55, 74, 28, 92, 48, 53, 40, 114, 75, 34, 2, 69, 42, 78, 29, 115, 20, 113, 116, 94, 99, 23, 30, 41, 45, 68, 14, 58, 107, 50, 64, 101, 27, 39, 18, 8, 93, 84, 6, 112, 26, 108, 88, 25, 111, 31, 17, 37, 22, 35, 97, 7, 82, 12, 109, 60, 85, 10, 87, 86, 13, 95, 61, 110, 33, 4, 65, 36, 73, 52, 46, 71, 21, 56, 5, 91, 105, 54, 44, 11, 102, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 -0.48", "11 0.06", "14 0.3", "15 0.3", "17 0.34", "18 0.3", "19 0.06", "2 -0.56", "20 0.57", "21 0.57", "22 0.57", "23 0.12", "24 -0.14", "28 0.66", "29 -0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.18", "34 0.08", "35 -0.15", "36 0.08", "37 -0.15", "38 -0.15", "39 0.28", "4 -0.57", "40 0.28", "5 -0.65", "6 -0.57", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.5", "7 -0.36", "70 0.15", "71 0.15", "8 -0.36", "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 { 11, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 5 6 28 anion", "4 16 25 26 27 hydrophobe", "6 23 24 30 31 32 33 rings", "6 29 34 35 36 37 38 rings", "6 9 11 12 13 14 15 rings", "7 2 10 17 21 22 23 24 rings" } } }, count { heavy-atom 40, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }