PC-Compound ::= { id { id cid 4851148 }, 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 }, element { s, s, o, o, o, o, o, o, n, 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, 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, 1, 1, 2, 2, 2, 2, 5, 5, 6, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36 }, aid2 { 3, 4, 9, 18, 7, 8, 12, 34, 26, 27, 28, 13, 14, 19, 22, 23, 28, 29, 58, 67, 68, 15, 37, 38, 16, 39, 40, 17, 41, 42, 17, 43, 44, 45, 46, 20, 24, 21, 25, 21, 47, 28, 26, 48, 49, 27, 50, 51, 25, 52, 53, 54, 55, 56, 57, 30, 59, 60, 31, 61, 62, 32, 33, 35, 63, 36, 64, 35, 36, 65, 66 }, order { double, double, single, single, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 1443, 10, -4 }, { 57843, 10, -4 }, { -436, 10, -3 }, { 10617, 10, -4 }, { -6559, 10, -3 }, { -2484, 10, -3 }, { 59829, 10, -4 }, { 68256, 10, -4 }, { 8667, 10, -4 }, { -43261, 10, -4 }, { -7841, 10, -4 }, { 53927, 10, -4 }, { 16315, 10, -4 }, { -214, 10, -4 }, { 24951, 10, -4 }, { 8183, 10, -4 }, { 16528, 10, -4 }, { -11771, 10, -4 }, { -32662, 10, -4 }, { -983, 10, -3 }, { -20276, 10, -4 }, { -55777, 10, -4 }, { -44668, 10, -4 }, { -24158, 10, -4 }, { -34604, 10, -4 }, { -63597, 10, -4 }, { -53075, 10, -4 }, { -17926, 10, -4 }, { -4482, 10, -4 }, { 6236, 10, -4 }, { 19112, 10, -4 }, { 29099, 10, -4 }, { 21036, 10, -4 }, { 42934, 10, -4 }, { 4101, 10, -3 }, { 32948, 10, -4 }, { 22901, 10, -4 }, { 9465, 10, -4 }, { -7534, 10, -4 }, { -5529, 10, -4 }, { 32538, 10, -4 }, { 30269, 10, -4 }, { 1662, 10, -4 }, { 14864, 10, -4 }, { 23036, 10, -4 }, { 9906, 10, -4 }, { -205, 10, -4 }, { -6176, 10, -3 }, { -5377, 10, -3 }, { -34883, 10, -4 }, { -49565, 10, -4 }, { -25895, 10, -4 }, { -44164, 10, -4 }, { -58425, 10, -4 }, { -73438, 10, -4 }, { -55123, 10, -4 }, { -4784, 10, -3 }, { -2613, 10, -4 }, { -13537, 10, -4 }, { -1045, 10, -4 }, { 8242, 10, -4 }, { 2499, 10, -4 }, { 27701, 10, -4 }, { 13392, 10, -4 }, { 48623, 10, -4 }, { 34207, 10, -4 }, { 58398, 10, -4 }, { 52642, 10, -4 } }, y { { -30638, 10, -4 }, { 8133, 10, -4 }, { -42765, 10, -4 }, { -22659, 10, -4 }, { 18509, 10, -4 }, { 24121, 10, -4 }, { 968, 10, -4 }, { 17011, 10, -4 }, { -34119, 10, -4 }, { 4464, 10, -4 }, { 20514, 10, -4 }, { -3132, 10, -4 }, { -22868, 10, -4 }, { -40929, 10, -4 }, { -28175, 10, -4 }, { -46485, 10, -4 }, { -35538, 10, -4 }, { -20173, 10, -4 }, { -3645, 10, -4 }, { -6388, 10, -4 }, { 1877, 10, -4 }, { 4672, 10, -4 }, { 7164, 10, -4 }, { -25695, 10, -4 }, { -17432, 10, -4 }, { 17348, 10, -4 }, { 19709, 10, -4 }, { 16238, 10, -4 }, { 34416, 10, -4 }, { 39366, 10, -4 }, { 31558, 10, -4 }, { 35665, 10, -4 }, { 20252, 10, -4 }, { 17149, 10, -4 }, { 28458, 10, -4 }, { 13049, 10, -4 }, { -18243, 10, -4 }, { -15236, 10, -4 }, { -33891, 10, -4 }, { -49225, 10, -4 }, { -35008, 10, -4 }, { -19886, 10, -4 }, { -51166, 10, -4 }, { -54307, 10, -4 }, { -39911, 10, -4 }, { -2842, 10, -3 }, { -2069, 10, -4 }, { -4123, 10, -4 }, { 4326, 10, -4 }, { 8545, 10, -4 }, { -1434, 10, -4 }, { -36403, 10, -4 }, { -21921, 10, -4 }, { 26287, 10, -4 }, { 16999, 10, -4 }, { 21104, 10, -4 }, { 28658, 10, -4 }, { 13566, 10, -4 }, { 40482, 10, -4 }, { 35338, 10, -4 }, { 49985, 10, -4 }, { 38833, 10, -4 }, { 4444, 10, -3 }, { 17025, 10, -4 }, { 31792, 10, -4 }, { 4249, 10, -4 }, { -1963, 10, -4 }, { -12938, 10, -4 } }, z { { -15943, 10, -4 }, { 105, 10, -4 }, { -2129, 10, -3 }, { -23784, 10, -4 }, { 11467, 10, -4 }, { -11533, 10, -4 }, { -12416, 10, -4 }, { 5088, 10, -4 }, { -794, 10, -4 }, { 1769, 10, -4 }, { 3818, 10, -4 }, { 12341, 10, -4 }, { 5351, 10, -4 }, { 9085, 10, -4 }, { 16747, 10, -4 }, { 2054, 10, -3 }, { 27128, 10, -4 }, { -10706, 10, -4 }, { -2418, 10, -4 }, { -9828, 10, -4 }, { -5685, 10, -4 }, { -5879, 10, -4 }, { 16144, 10, -4 }, { -7437, 10, -4 }, { -329, 10, -3 }, { -2617, 10, -4 }, { 18227, 10, -4 }, { -4872, 10, -4 }, { 5898, 10, -4 }, { -3782, 10, -4 }, { -2799, 10, -4 }, { 6033, 10, -4 }, { -1074, 10, -3 }, { -1011, 10, -4 }, { 6927, 10, -4 }, { -9846, 10, -4 }, { -2066, 10, -4 }, { 9186, 10, -4 }, { 13171, 10, -4 }, { 4315, 10, -4 }, { 12732, 10, -4 }, { 2154, 10, -3 }, { 27997, 10, -4 }, { 16722, 10, -4 }, { 3478, 10, -3 }, { 32206, 10, -4 }, { -12388, 10, -4 }, { -3208, 10, -4 }, { -16649, 10, -4 }, { 20889, 10, -4 }, { 20878, 10, -4 }, { -8019, 10, -4 }, { -718, 10, -4 }, { -6314, 10, -4 }, { -7397, 10, -4 }, { 28888, 10, -4 }, { 14647, 10, -4 }, { 9078, 10, -4 }, { 4802, 10, -4 }, { 1626, 10, -3 }, { -1885, 10, -4 }, { -14092, 10, -4 }, { 12289, 10, -4 }, { -17749, 10, -4 }, { 13922, 10, -4 }, { -16089, 10, -4 }, { 21515, 10, -4 }, { 9559, 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 "004A05CC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 685028, 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 { 6601, 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 { "10305334 12 18341330084340112126", "1100329 8 18338514265526997276", "13383668 1 18115033034920927835", "14020679 6 18261961872481868386", "14394314 77 18410007771598723088", "15001296 14 18336822082767019048", "15264996 19 17461467955112685354", "15274700 242 18042943485919914656", "15274700 259 17678436603873713933", "15297060 5 17632302271669424442", "15406563 185 18060140951263510408", "15420108 30 18272930518881360871", "16112460 7 18341335599722185688", "16120349 306 18411694426360946705", "16628084 112 17835515299922767207", "17627616 140 18189044323054588586", "17974551 9 17908984653762945892", "19311894 1 18270398429037760262", "19319366 153 18186519891480451170", "20642791 35 18127708032312155757", "21585483 110 18336255752795746093", "22889206 1 18042964268686670947", "3187 122 17616238192434494515", "3493558 16 14327263575252212221", "373842 8 18047178666405899528", "394071 54 18198071287685106681", "437795 70 18271263651038361926", "463206 1 18264767847636193968", "5265222 85 18188219809266235484", "79837 15 18048043153613489947" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69342, 10, -2 }, { 1263, 10, -2 }, { 668, 10, -2 }, { 189, 10, -2 }, { 82, 10, -2 }, { 468, 10, -2 }, { 35, 10, -2 }, { -1143, 10, -2 }, { 285, 10, -2 }, { -262, 10, -2 }, { 158, 10, -2 }, { 3, 10, -2 }, { 208, 10, -2 }, { -198, 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 { 14398, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3949, 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 { 1, 58, 9, 47, 36, 20, 24, 21, 26, 75, 41, 4, 68, 43, 27, 54, 38, 25, 74, 56, 64, 22, 62, 11, 35, 66, 70, 60, 31, 8, 69, 59, 63, 48, 32, 73, 10, 23, 71, 72, 3, 50, 46, 53, 44, 12, 29, 61, 15, 17, 40, 57, 42, 7, 39, 67, 34, 6, 55, 65, 49, 37, 28, 19, 13, 45, 18, 2, 14, 52, 30, 51, 16, 5, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "43", "1 1.45", "10 -0.84", "11 -0.73", "12 -0.98", "13 0.36", "14 0.36", "18 -0.01", "19 0.1", "2 1.45", "20 -0.15", "21 0.09", "22 0.37", "23 0.37", "24 -0.15", "25 -0.15", "26 0.28", "27 0.28", "28 0.54", "29 0.3", "3 -0.65", "30 0.14", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.01", "35 -0.15", "36 -0.15", "4 -0.65", "47 0.15", "5 -0.56", "52 0.15", "53 0.15", "58 0.37", "6 -0.57", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.42", "68 0.42", "7 -0.65", "8 -0.65", "9 -0.85" } }, { 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 { 114, 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 { "13", "1 10 cation", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 18 19 20 21 24 25 rings", "6 31 32 33 34 35 36 rings", "6 5 10 22 23 26 27 rings", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 36, 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 2 } }