PC-Compounds ::= { { id { id cid 69277608 }, 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 }, element { 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, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 9, 15, 6, 9, 34, 7, 15, 35, 19, 27, 7, 8, 31, 32, 33, 10, 11, 12, 16, 36, 17, 37, 13, 18, 14, 38, 19, 23, 22, 20, 39, 20, 40, 21, 41, 21, 42, 43, 24, 25, 26, 44, 28, 45, 29, 46, 27, 47, 48, 30, 49, 30, 50, 51 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 31, 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 }, conformers { { x { { -704, 10, -3 }, { 43054, 10, -4 }, { 1145, 10, -4 }, { 27537, 10, -4 }, { -5206, 10, -3 }, { 13089, 10, -4 }, { 24657, 10, -4 }, { 10277, 10, -4 }, { -8272, 10, -4 }, { 16814, 10, -4 }, { 1148, 10, -4 }, { -1965, 10, -3 }, { -31736, 10, -4 }, { -42761, 10, -4 }, { 36636, 10, -4 }, { 14222, 10, -4 }, { -1444, 10, -4 }, { -18529, 10, -4 }, { -41694, 10, -4 }, { 5093, 10, -4 }, { -29491, 10, -4 }, { 3868, 10, -3 }, { -55044, 10, -4 }, { 50798, 10, -4 }, { 28471, 10, -4 }, { -65742, 10, -4 }, { -63744, 10, -4 }, { 52708, 10, -4 }, { 30379, 10, -4 }, { 42498, 10, -4 }, { 15879, 10, -4 }, { 33719, 10, -4 }, { 22218, 10, -4 }, { -697, 10, -4 }, { 22964, 10, -4 }, { 23962, 10, -4 }, { -398, 10, -3 }, { -32722, 10, -4 }, { 19316, 10, -4 }, { -8523, 10, -4 }, { -9236, 10, -4 }, { 3082, 10, -4 }, { -28341, 10, -4 }, { -56343, 10, -4 }, { 58888, 10, -4 }, { 18773, 10, -4 }, { -75308, 10, -4 }, { -71745, 10, -4 }, { 62145, 10, -4 }, { 22405, 10, -4 }, { 43977, 10, -4 } }, y { { 9903, 10, -4 }, { 1066, 10, -4 }, { 10068, 10, -4 }, { -565, 10, -4 }, { -24266, 10, -4 }, { 1772, 10, -3 }, { 13505, 10, -4 }, { 32566, 10, -4 }, { 6606, 10, -4 }, { 41504, 10, -4 }, { 37301, 10, -4 }, { -1344, 10, -4 }, { -589, 10, -4 }, { -8249, 10, -4 }, { -5685, 10, -4 }, { 55179, 10, -4 }, { 50974, 10, -4 }, { -9738, 10, -4 }, { -16791, 10, -4 }, { 59913, 10, -4 }, { -17352, 10, -4 }, { -20395, 10, -4 }, { -7681, 10, -4 }, { -25865, 10, -4 }, { -28737, 10, -4 }, { -1537, 10, -3 }, { -23427, 10, -4 }, { -39679, 10, -4 }, { -42549, 10, -4 }, { -48022, 10, -4 }, { 15484, 10, -4 }, { 19204, 10, -4 }, { 15455, 10, -4 }, { 7861, 10, -4 }, { -6636, 10, -4 }, { 3794, 10, -3 }, { 30619, 10, -4 }, { 5996, 10, -4 }, { 62139, 10, -4 }, { 54668, 10, -4 }, { -10909, 10, -4 }, { 7056, 10, -3 }, { -23902, 10, -4 }, { -1241, 10, -4 }, { -1953, 10, -3 }, { -24927, 10, -4 }, { -15054, 10, -4 }, { -29661, 10, -4 }, { -4394, 10, -3 }, { -49056, 10, -4 }, { -58778, 10, -4 } }, z { { 18796, 10, -4 }, { 8935, 10, -4 }, { -2899, 10, -4 }, { -8228, 10, -4 }, { -10172, 10, -4 }, { -128, 10, -4 }, { -9264, 10, -4 }, { -1148, 10, -4 }, { 6864, 10, -4 }, { 7334, 10, -4 }, { -10571, 10, -4 }, { 2538, 10, -4 }, { 94, 10, -2 }, { 5246, 10, -4 }, { 929, 10, -4 }, { 6393, 10, -4 }, { -11512, 10, -4 }, { -8477, 10, -4 }, { -5929, 10, -4 }, { -303, 10, -3 }, { -12604, 10, -4 }, { 559, 10, -4 }, { 11969, 10, -4 }, { 4777, 10, -4 }, { -3993, 10, -4 }, { 762, 10, -3 }, { -3405, 10, -4 }, { 4442, 10, -4 }, { -4328, 10, -4 }, { -111, 10, -4 }, { 10258, 10, -4 }, { -689, 10, -3 }, { -19777, 10, -4 }, { -12634, 10, -4 }, { -14941, 10, -4 }, { 14703, 10, -4 }, { -1743, 10, -3 }, { 18013, 10, -4 }, { 12993, 10, -4 }, { -18874, 10, -4 }, { -13979, 10, -4 }, { -3771, 10, -4 }, { -21222, 10, -4 }, { 20636, 10, -4 }, { 8319, 10, -4 }, { -7054, 10, -4 }, { 127, 10, -2 }, { -7259, 10, -4 }, { 7721, 10, -4 }, { -78, 10, -2 }, { -357, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042117A800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 854581, 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 { 45706, 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 { "11135609 149 18266156461875550565", "11377469 6 17988100953141565265", "11763715 3 18193298324524952782", "11991303 11 17393613480030948252", "12107183 9 18270695156129050657", "12342043 65 17387721481434468939", "12643181 29 16969144736424269318", "12788726 201 18119546340266596348", "1361 2 18339360898239027314", "13690498 29 18054241934105010790", "13785724 45 18270413684840957367", "13911987 19 17826823574785193852", "13955234 65 18194969771146143129", "14394314 77 18340212903506861664", "14910700 183 18195515120962077672", "15250474 111 17985541402285357959", "15361156 5 17973749994854689794", "15400415 2 17545881989862658093", "16992752 21 18267035968705412654", "1813 80 18409441479664236947", "19301679 30 18336544906931187514", "19319366 153 17767403852857879367", "21133410 58 18336816577036501967", "21716022 299 17970090940168129516", "22033318 11 17910995441940374449", "23559900 14 18192433202094634761", "24771750 20 17536891226735395077", "3004659 81 17773332320892224341", "4015057 19 18334017215962604659", "4058900 60 17763475310412524501", "4409770 3 17831016823727325541", "44280117 145 17978237055154510062", "46194498 28 17530964730349800846", "463206 1 18335145297243490818", "5309563 4 18338234869235687334", "6058803 2 17986680466604059191", "6695519 79 17258243163729779955", "6697151 62 18265028320280765255", "70251023 43 18336547222308872185", "79837 15 17403176993583267672", "86090 222 17386013909506183411", "9981440 41 17329145183626147281", "9982175 49 17983277511774159390" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5907, 10, -1 }, { 1272, 10, -2 }, { 888, 10, -2 }, { 116, 10, -2 }, { 1259, 10, -2 }, { 1281, 10, -2 }, { -7, 10, -2 }, { -2261, 10, -2 }, { -19, 10, -1 }, { -96, 10, -1 }, { 109, 10, -2 }, { 67, 10, -2 }, { 28, 10, -2 }, { -45, 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 { 1295741, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3158, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 60, 126, 19, 13, 12, 43, 88, 54, 113, 124, 80, 125, 44, 102, 121, 99, 96, 83, 74, 101, 119, 40, 28, 24, 87, 91, 48, 45, 112, 57, 108, 18, 20, 1, 129, 110, 61, 90, 62, 98, 111, 72, 16, 116, 94, 123, 66, 93, 117, 36, 32, 65, 30, 109, 78, 33, 8, 100, 38, 41, 106, 92, 51, 95, 46, 15, 127, 23, 104, 47, 120, 85, 14, 115, 105, 67, 82, 128, 39, 53, 76, 118, 63, 9, 84, 37, 103, 50, 81, 68, 11, 79, 69, 56, 49, 42, 71, 73, 5, 89, 22, 86, 31, 17, 10, 97, 21, 58, 27, 70, 4, 26, 25, 35, 114, 55, 2, 64, 107, 29, 75, 7, 122, 6, 59, 34, 77, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.09", "13 -0.15", "15 0.54", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.31", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "29 -0.15", "3 -0.73", "30 -0.15", "34 0.37", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "6 0.44", "7 0.3", "8 -0.14", "9 0.54" } }, { 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 { 8, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 12 13 14 18 19 21 rings", "6 22 24 25 28 29 30 rings", "6 5 14 19 23 26 27 rings", "6 8 10 11 16 17 20 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }