PC-Compounds ::= { { id { id cid 70290702 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 11, 15, 7, 10, 38, 11, 12, 40, 15, 17, 45, 24, 26, 8, 11, 31, 9, 32, 33, 10, 34, 35, 36, 37, 13, 15, 39, 14, 41, 42, 16, 43, 44, 18, 19, 20, 24, 21, 46, 22, 47, 23, 48, 25, 49, 25, 50, 26, 27, 51, 52, 28, 29, 53, 30, 54, 30, 55, 56 }, order { double, double, single, single, single, 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, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 11, below 31, parity any, type tetrahedral }, tetrahedral { center 12, above 4, top 13, bottom 15, below 39, 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 }, conformers { { x { { 363, 10, -2 }, { -545, 10, -4 }, { 55663, 10, -4 }, { 23297, 10, -4 }, { -12045, 10, -4 }, { -4178, 10, -3 }, { 44481, 10, -4 }, { 39079, 10, -4 }, { 48047, 10, -4 }, { 60751, 10, -4 }, { 34486, 10, -4 }, { 12101, 10, -4 }, { 1416, 10, -3 }, { 16243, 10, -4 }, { -761, 10, -4 }, { 1954, 10, -3 }, { -2559, 10, -3 }, { 9293, 10, -4 }, { 32838, 10, -4 }, { -35887, 10, -4 }, { 12344, 10, -4 }, { 35891, 10, -4 }, { -49226, 10, -4 }, { -29046, 10, -4 }, { 25645, 10, -4 }, { -51754, 10, -4 }, { -59881, 10, -4 }, { -65007, 10, -4 }, { -73039, 10, -4 }, { -75601, 10, -4 }, { 47909, 10, -4 }, { 28583, 10, -4 }, { 4012, 10, -3 }, { 43452, 10, -4 }, { 49786, 10, -4 }, { 66766, 10, -4 }, { 66944, 10, -4 }, { 52251, 10, -4 }, { 11414, 10, -4 }, { 2301, 10, -3 }, { 5747, 10, -4 }, { 22959, 10, -4 }, { 725, 10, -3 }, { 24268, 10, -4 }, { -10642, 10, -4 }, { -1107, 10, -4 }, { 40907, 10, -4 }, { -33573, 10, -4 }, { 4366, 10, -4 }, { 46246, 10, -4 }, { -21957, 10, -4 }, { 28022, 10, -4 }, { -57986, 10, -4 }, { -6728, 10, -3 }, { -81244, 10, -4 }, { -85837, 10, -4 } }, y { { -14778, 10, -4 }, { -15539, 10, -4 }, { -26459, 10, -4 }, { -11112, 10, -4 }, { -4185, 10, -4 }, { -1543, 10, -3 }, { -22042, 10, -4 }, { -34587, 10, -4 }, { -45846, 10, -4 }, { -38696, 10, -4 }, { -15605, 10, -4 }, { -4736, 10, -4 }, { 1045, 10, -3 }, { 18138, 10, -4 }, { -8882, 10, -4 }, { 32769, 10, -4 }, { -6035, 10, -4 }, { 42222, 10, -4 }, { 36846, 10, -4 }, { -642, 10, -4 }, { 55754, 10, -4 }, { 50376, 10, -4 }, { -2625, 10, -4 }, { -13288, 10, -4 }, { 59831, 10, -4 }, { -10183, 10, -4 }, { 2703, 10, -4 }, { -12148, 10, -4 }, { 581, 10, -4 }, { -6852, 10, -4 }, { -14707, 10, -4 }, { -36812, 10, -4 }, { -33605, 10, -4 }, { -50755, 10, -4 }, { -53429, 10, -4 }, { -44569, 10, -4 }, { -36281, 10, -4 }, { -28851, 10, -4 }, { -8839, 10, -4 }, { -121, 10, -2 }, { 14979, 10, -4 }, { 12166, 10, -4 }, { 17167, 10, -4 }, { 13424, 10, -4 }, { 1102, 10, -4 }, { 39162, 10, -4 }, { 29572, 10, -4 }, { 5143, 10, -4 }, { 63114, 10, -4 }, { 53551, 10, -4 }, { -1798, 10, -3 }, { 70366, 10, -4 }, { 8538, 10, -4 }, { -17937, 10, -4 }, { 4713, 10, -4 }, { -8556, 10, -4 } }, z { { 18718, 10, -4 }, { -11291, 10, -4 }, { 5891, 10, -4 }, { -247, 10, -4 }, { 5679, 10, -4 }, { -13217, 10, -4 }, { -2444, 10, -4 }, { -925, 10, -3 }, { -4318, 10, -4 }, { -226, 10, -4 }, { 6599, 10, -4 }, { 6209, 10, -4 }, { 7456, 10, -4 }, { -571, 10, -3 }, { -973, 10, -4 }, { -4118, 10, -4 }, { 2027, 10, -4 }, { -3676, 10, -4 }, { -3088, 10, -4 }, { 9601, 10, -4 }, { -2205, 10, -4 }, { -1616, 10, -4 }, { 579, 10, -3 }, { -9195, 10, -4 }, { -1175, 10, -4 }, { -5848, 10, -4 }, { 13245, 10, -4 }, { -963, 10, -3 }, { 9232, 10, -4 }, { -2222, 10, -4 }, { -9833, 10, -4 }, { -7066, 10, -4 }, { -20124, 10, -4 }, { 435, 10, -3 }, { -12009, 10, -4 }, { 6771, 10, -4 }, { -8939, 10, -4 }, { 15216, 10, -4 }, { 16376, 10, -4 }, { -10358, 10, -4 }, { 1284, 10, -3 }, { 13813, 10, -4 }, { -11933, 10, -4 }, { -11528, 10, -4 }, { 14254, 10, -4 }, { -4446, 10, -4 }, { -3395, 10, -4 }, { 18527, 10, -4 }, { -1855, 10, -4 }, { -807, 10, -4 }, { -15861, 10, -4 }, { -26, 10, -4 }, { 22227, 10, -4 }, { -18564, 10, -4 }, { 15017, 10, -4 }, { -5428, 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 "04308D0E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 788572, 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 { 55853, 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 { "10050765 1 18266180724536695419", "10411042 1 18337954463932186474", "10554248 39 18340752833131642919", "10675989 125 18196378245827134872", "10721379 63 18340499962146967388", "10937287 8 17690279734608699196", "11331351 85 18199466571661085329", "12166972 35 18343584014826562227", "12516196 113 18336264535829968202", "12788726 201 17755861910028977130", "13248334 5 18338517547219647412", "13540713 5 18058163002954336159", "13590594 115 18337676291284491665", "13785724 45 18340772537787592014", "13835254 42 18193555567860512498", "14068700 675 18130229250617648922", "14675019 173 18338799988041766741", "14849402 71 18410862091679135541", "15021287 119 18340495465611283059", "15081414 286 18410003347734272640", "15131766 46 18051684736589570509", "15198563 99 18122066395237449972", "15347591 1 18338799027013694775", "15400415 2 17689998259891081629", "15419008 47 17895192147965003023", "15439362 3 18337953527244551416", "15775530 1 17535489332752467962", "15980000 95 18339085891684018068", "1813 80 18340487760155519646", "19301679 30 18049159965254489970", "19302320 297 18197235663565776337", "19319366 153 17983860269869108741", "20238998 120 18338515232158577732", "21033648 29 16878768522736303989", "21781055 127 16557652788764007211", "23559900 14 18408321120745598315", "24771293 8 18271792563217446874", "24771750 20 17826810423341982796", "249057 25 17917717899076974051", "3103668 31 17902794063780334141", "4403749 210 10086194545336001022", "4516262 110 18120928667138795845", "5219985 9 18339081476293951426", "5385378 56 18264768942320370672", "57307002 103 18264782115359328659", "57724786 102 18338515343827422249", "5912855 24 18053663865877574943", "6058803 2 18129942416244737879", "6086070 43 18189599559351767029", "6700243 42 17555481443764154782", "77188 2 18338235964768566740", "9962374 69 18411694422557050607", "9981440 41 17688870160685611976" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58572, 10, -2 }, { 1706, 10, -2 }, { 803, 10, -2 }, { 111, 10, -2 }, { 2953, 10, -2 }, { 1286, 10, -2 }, { -14, 10, -2 }, { -1476, 10, -2 }, { -97, 10, -2 }, { -216, 10, -1 }, { 163, 10, -2 }, { 64, 10, -2 }, { -44, 10, -2 }, { -126, 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 { 126168, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3204, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 68, 44, 29, 47, 8, 64, 59, 25, 12, 16, 19, 40, 56, 21, 9, 60, 34, 69, 23, 37, 75, 38, 62, 2, 57, 24, 72, 32, 71, 74, 6, 35, 30, 27, 53, 11, 31, 73, 18, 50, 52, 20, 22, 33, 48, 13, 14, 5, 17, 26, 43, 42, 61, 41, 49, 15, 70, 58, 4, 54, 46, 66, 45, 39, 36, 3, 10, 51, 65, 28, 67, 55, 7, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 0.27", "11 0.57", "12 0.36", "14 0.14", "15 0.57", "16 -0.14", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "24 0.16", "25 -0.15", "26 0.31", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.9", "30 -0.15", "38 0.36", "4 -0.73", "40 0.37", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.62", "7 0.33" } }, { 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 { 1, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 acceptor", "5 3 7 8 9 10 rings", "6 16 18 19 21 22 25 rings", "6 23 26 27 28 29 30 rings", "6 6 17 20 23 24 26 rings" } } }, count { heavy-atom 30, 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 6 } } }