PC-Compounds ::= { { id { id cid 67435205 }, 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 }, element { 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, 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 }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 3, 5, 12, 18, 26, 4, 9, 7, 30, 31, 6, 32, 33, 8, 34, 35, 10, 36, 37, 15, 16, 38, 11, 17, 13, 39, 40, 14, 19, 14, 41, 18, 42, 43, 44, 45, 46, 47, 48, 49, 50, 21, 51, 20, 22, 52, 23, 24, 22, 53, 54, 25, 27, 28, 55, 26, 56, 57, 29, 58, 29, 59, 60 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { -22493, 10, -4 }, { 22929, 10, -4 }, { -22924, 10, -4 }, { -12037, 10, -4 }, { -11622, 10, -4 }, { -13536, 10, -4 }, { -1132, 10, -4 }, { -2883, 10, -4 }, { -3326, 10, -3 }, { 9783, 10, -4 }, { -43157, 10, -4 }, { -31721, 10, -4 }, { 20604, 10, -4 }, { -42277, 10, -4 }, { -573, 10, -3 }, { -2345, 10, -4 }, { -34021, 10, -4 }, { 27343, 10, -4 }, { -53619, 10, -4 }, { 37255, 10, -4 }, { -44483, 10, -4 }, { -54261, 10, -4 }, { 43014, 10, -4 }, { 41567, 10, -4 }, { 38582, 10, -4 }, { 28666, 10, -4 }, { 53018, 10, -4 }, { 51514, 10, -4 }, { 57225, 10, -4 }, { -1649, 10, -3 }, { -6871, 10, -4 }, { -11072, 10, -4 }, { -2035, 10, -4 }, { -23334, 10, -4 }, { -14406, 10, -4 }, { 3303, 10, -4 }, { -5526, 10, -4 }, { 6934, 10, -4 }, { 5202, 10, -4 }, { 14233, 10, -4 }, { -30728, 10, -4 }, { 28011, 10, -4 }, { 1592, 10, -3 }, { -49718, 10, -4 }, { 1956, 10, -4 }, { -5777, 10, -4 }, { -15446, 10, -4 }, { 463, 10, -3 }, { 1137, 10, -4 }, { -12184, 10, -4 }, { -26704, 10, -4 }, { -61365, 10, -4 }, { -45007, 10, -4 }, { -62402, 10, -4 }, { 375, 10, -2 }, { 42721, 10, -4 }, { 24965, 10, -4 }, { 57619, 10, -4 }, { 54822, 10, -4 }, { 64973, 10, -4 } }, y { { -11152, 10, -4 }, { 27283, 10, -4 }, { -1413, 10, -4 }, { -1043, 10, -4 }, { -2096, 10, -3 }, { -32136, 10, -4 }, { 9448, 10, -4 }, { -43283, 10, -4 }, { 7974, 10, -4 }, { 9653, 10, -4 }, { 6924, 10, -4 }, { -12407, 10, -4 }, { 20184, 10, -4 }, { -3434, 10, -4 }, { -53404, 10, -4 }, { -50502, 10, -4 }, { 1831, 10, -3 }, { 18677, 10, -4 }, { 16289, 10, -4 }, { 9066, 10, -4 }, { 27526, 10, -4 }, { 26519, 10, -4 }, { 8332, 10, -4 }, { 304, 10, -4 }, { 17151, 10, -4 }, { 2629, 10, -3 }, { -1213, 10, -4 }, { -9114, 10, -4 }, { -987, 10, -3 }, { 867, 10, -4 }, { -10437, 10, -4 }, { -25328, 10, -4 }, { -15792, 10, -4 }, { -36727, 10, -4 }, { -28284, 10, -4 }, { 7221, 10, -4 }, { 19453, 10, -4 }, { -38777, 10, -4 }, { 11759, 10, -4 }, { -331, 10, -4 }, { -2061, 10, -3 }, { 20241, 10, -4 }, { 30114, 10, -4 }, { -4572, 10, -4 }, { -61203, 10, -4 }, { -48505, 10, -4 }, { -58259, 10, -4 }, { -58941, 10, -4 }, { -43851, 10, -4 }, { -54391, 10, -4 }, { 19577, 10, -4 }, { 15693, 10, -4 }, { 35495, 10, -4 }, { 33701, 10, -4 }, { 535, 10, -4 }, { 16953, 10, -4 }, { 3329, 10, -3 }, { -1982, 10, -4 }, { -15853, 10, -4 }, { -17207, 10, -4 } }, z { { 681, 10, -3 }, { 4926, 10, -4 }, { -2372, 10, -4 }, { -12614, 10, -4 }, { 6578, 10, -4 }, { -3769, 10, -4 }, { -9826, 10, -4 }, { -3498, 10, -4 }, { -2223, 10, -4 }, { -20608, 10, -4 }, { 7789, 10, -4 }, { 16416, 10, -4 }, { -17932, 10, -4 }, { 17173, 10, -4 }, { -14634, 10, -4 }, { 9975, 10, -4 }, { -1169, 10, -3 }, { -4523, 10, -4 }, { 8079, 10, -4 }, { -2444, 10, -4 }, { -11256, 10, -4 }, { -1393, 10, -4 }, { 10408, 10, -4 }, { -12543, 10, -4 }, { 20332, 10, -4 }, { 17105, 10, -4 }, { 12879, 10, -4 }, { -9913, 10, -4 }, { 2769, 10, -4 }, { -22468, 10, -4 }, { -14299, 10, -4 }, { 16622, 10, -4 }, { 5421, 10, -4 }, { -1811, 10, -4 }, { -1396, 10, -3 }, { -49, 10, -4 }, { -9, 10, -1 }, { -5417, 10, -4 }, { -30349, 10, -4 }, { -21339, 10, -4 }, { 23429, 10, -4 }, { -26012, 10, -4 }, { -18373, 10, -4 }, { 25008, 10, -4 }, { -14862, 10, -4 }, { -24429, 10, -4 }, { -13216, 10, -4 }, { 9577, 10, -4 }, { 17932, 10, -4 }, { 12806, 10, -4 }, { -19609, 10, -4 }, { 15694, 10, -4 }, { -18619, 10, -4 }, { -1067, 10, -4 }, { -22604, 10, -4 }, { 30367, 10, -4 }, { 24525, 10, -4 }, { 22708, 10, -4 }, { -17762, 10, -4 }, { 4799, 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 "0404FAC500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 880525, 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 { 35578, 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 { "10498660 4 10519715483419960332", "10928967 22 15791719836974477656", "10940486 97 18262245533670858036", "11552529 35 17910117137569465588", "12166972 35 13973966485213681456", "12422481 6 17822576001677402479", "12633257 1 18342740754017189670", "12788726 201 17757839200912794495", "13004483 165 17763746894353950151", "13583140 156 17701251684185974280", "13692114 37 18409445912946510623", "14420673 8 17749955449106603610", "14840074 17 12540705811918007809", "150020 26 18261687973542949682", "15537594 2 15863789478474849904", "17349148 13 15267346240492329516", "17627616 140 17692819190015446185", "17974551 9 17986945435593838992", "20429585 67 7925623431873459460", "20511986 3 14835834011431177397", "20554085 129 18264491694092256333", "21033648 29 18412539920585298560", "22950370 63 16443068279132958932", "23559900 14 18117855304157196367", "238918 7 18261952921421565573", "3298306 158 18337676312806807199", "4017518 198 18341892957565027430", "508706 21 18336269023906976503", "5265222 85 18189639240285642166", "532947 4 18194969547755499079", "5385378 56 18122632656658284545", "54039377 194 16081922617555153216", "6371380 46 18341328908130781476", "653340 110 18053658367991953038", "7399639 24 16906074008479075848", "77296 10 17489575784122596077", "79837 15 18337391642786021247", "9981440 41 18410014304602001089" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58684, 10, -2 }, { 1247, 10, -2 }, { 552, 10, -2 }, { 19, 10, -1 }, { 338, 10, -2 }, { 1049, 10, -2 }, { -1, 10, -1 }, { -857, 10, -2 }, { -319, 10, -2 }, { -242, 10, -2 }, { 73, 10, -2 }, { 66, 10, -2 }, { -41, 10, -2 }, { 153, 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 { 1266336, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3222, 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 { 1, 13, 70, 54, 76, 58, 80, 31, 79, 68, 35, 18, 64, 78, 81, 41, 42, 43, 5, 45, 51, 3, 60, 73, 39, 61, 67, 2, 48, 47, 75, 74, 59, 62, 56, 72, 33, 11, 34, 90, 49, 57, 84, 27, 15, 19, 23, 26, 89, 50, 63, 87, 22, 44, 12, 7, 8, 10, 20, 37, 25, 82, 53, 85, 38, 9, 65, 71, 66, 28, 77, 32, 83, 40, 55, 14, 17, 24, 30, 4, 52, 86, 21, 88, 46, 69, 16, 36, 6, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.21", "12 0.21", "13 0.14", "14 -0.15", "17 -0.15", "18 0.17", "19 -0.15", "2 -0.62", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 -0.15", "28 -0.15", "29 -0.15", "3 0.22", "4 0.14", "41 0.15", "44 0.15", "5 0.49", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "60 0.15" } }, { 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 { "7", "1 2 acceptor", "3 8 15 16 hydrophobe", "4 4 7 10 13 hydrophobe", "6 1 3 9 11 12 14 rings", "6 2 18 20 23 25 26 rings", "6 20 23 24 27 28 29 rings", "6 9 11 17 19 21 22 rings" } } }, count { heavy-atom 29, 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 4 } } }