PC-Compound ::= { id { id cid 5280915 }, 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 }, element { o, o, o, o, o, 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, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 8, 40, 10, 46, 16, 52, 21, 57, 21, 7, 8, 26, 27, 9, 28, 29, 10, 30, 11, 31, 32, 12, 33, 13, 34, 35, 18, 36, 37, 38, 39, 15, 16, 41, 42, 17, 43, 44, 19, 45, 21, 47, 48, 20, 49, 22, 50, 23, 51, 24, 53, 25, 54, 25, 55, 56 }, order { 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, double, 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, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 10, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 12, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 14, bottom 19, below 45, parity clockwise, type tetrahedral }, planar { left 12, ltop 10, lbottom 36, right 18, rtop 49, rbottom 20, parity opposite, type planar }, planar { left 19, ltop 16, lbottom 50, right 22, rtop 53, rbottom 24, parity opposite, type planar }, planar { left 20, ltop 18, lbottom 51, right 23, rtop 54, rbottom 25, parity opposite, type planar }, planar { left 24, ltop 22, lbottom 55, right 25, rtop 23, rbottom 56, parity same, type planar } }, 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 }, conformers { { x { { -71586, 10, -4 }, { -53419, 10, -4 }, { 4472, 10, -3 }, { 92592, 10, -4 }, { 80541, 10, -4 }, { -6105, 10, -3 }, { -52455, 10, -4 }, { -62735, 10, -4 }, { -52718, 10, -4 }, { -49867, 10, -4 }, { -44169, 10, -4 }, { -41737, 10, -4 }, { -43827, 10, -4 }, { 52923, 10, -4 }, { 61541, 10, -4 }, { 40605, 10, -4 }, { 73501, 10, -4 }, { -28931, 10, -4 }, { 3229, 10, -3 }, { -21183, 10, -4 }, { 82334, 10, -4 }, { 19476, 10, -4 }, { -8378, 10, -4 }, { 1217, 10, -3 }, { -637, 10, -4 }, { -56973, 10, -4 }, { -71062, 10, -4 }, { -56198, 10, -4 }, { -42116, 10, -4 }, { -67736, 10, -4 }, { -63065, 10, -4 }, { -4917, 10, -3 }, { -43761, 10, -4 }, { -339, 10, -2 }, { -47973, 10, -4 }, { -467, 10, -2 }, { -5389, 10, -3 }, { -3968, 10, -3 }, { -37601, 10, -4 }, { -7986, 10, -3 }, { 49755, 10, -4 }, { 59178, 10, -4 }, { 55381, 10, -4 }, { 65112, 10, -4 }, { 34649, 10, -4 }, { -45189, 10, -4 }, { 69955, 10, -4 }, { 79592, 10, -4 }, { -23995, 10, -4 }, { 37413, 10, -4 }, { -26191, 10, -4 }, { 36714, 10, -4 }, { 14789, 10, -4 }, { -3919, 10, -4 }, { 17354, 10, -4 }, { -5487, 10, -4 }, { 98412, 10, -4 } }, y { { 14098, 10, -4 }, { 19279, 10, -4 }, { -1018, 10, -3 }, { -4047, 10, -4 }, { -21781, 10, -4 }, { -6953, 10, -4 }, { -19082, 10, -4 }, { 374, 10, -3 }, { -29669, 10, -4 }, { 1026, 10, -3 }, { -41965, 10, -4 }, { 17753, 10, -4 }, { -52185, 10, -4 }, { 5336, 10, -4 }, { -5309, 10, -4 }, { -642, 10, -4 }, { 747, 10, -4 }, { 1491, 10, -3 }, { 10274, 10, -4 }, { 22215, 10, -4 }, { -9718, 10, -4 }, { 13135, 10, -4 }, { 19353, 10, -4 }, { 23787, 10, -4 }, { 26645, 10, -4 }, { -2233, 10, -4 }, { -10416, 10, -4 }, { -23453, 10, -4 }, { -15924, 10, -4 }, { -1027, 10, -4 }, { -32866, 10, -4 }, { -25158, 10, -4 }, { 2425, 10, -4 }, { -38783, 10, -4 }, { -4679, 10, -3 }, { 25952, 10, -4 }, { -55871, 10, -4 }, { -47797, 10, -4 }, { -60735, 10, -4 }, { 9916, 10, -4 }, { 12814, 10, -4 }, { 10498, 10, -4 }, { -10928, 10, -4 }, { -12553, 10, -4 }, { -6057, 10, -4 }, { 22898, 10, -4 }, { 743, 10, -3 }, { 6521, 10, -4 }, { 6745, 10, -4 }, { 16173, 10, -4 }, { 30349, 10, -4 }, { -13656, 10, -4 }, { 697, 10, -3 }, { 11148, 10, -4 }, { 29702, 10, -4 }, { 34798, 10, -4 }, { -10776, 10, -4 } }, z { { 7478, 10, -4 }, { 27509, 10, -4 }, { -20909, 10, -4 }, { 23089, 10, -4 }, { 15396, 10, -4 }, { 652, 10, -4 }, { 4456, 10, -4 }, { 11619, 10, -4 }, { -6618, 10, -4 }, { 17011, 10, -4 }, { -3463, 10, -4 }, { 6828, 10, -4 }, { -14721, 10, -4 }, { -4211, 10, -4 }, { 2718, 10, -4 }, { -11166, 10, -4 }, { 1002, 10, -3 }, { 4014, 10, -4 }, { -17454, 10, -4 }, { -5766, 10, -4 }, { 16279, 10, -4 }, { -14653, 10, -4 }, { -8562, 10, -4 }, { -21174, 10, -4 }, { -18372, 10, -4 }, { -8381, 10, -4 }, { -2249, 10, -4 }, { 13787, 10, -4 }, { 623, 10, -3 }, { 20155, 10, -4 }, { -837, 10, -3 }, { -15969, 10, -4 }, { 21657, 10, -4 }, { -1303, 10, -4 }, { 5618, 10, -4 }, { 1678, 10, -4 }, { -16944, 10, -4 }, { -23851, 10, -4 }, { -11911, 10, -4 }, { 4548, 10, -4 }, { 317, 10, -3 }, { -11613, 10, -4 }, { 9852, 10, -4 }, { -4707, 10, -4 }, { -3717, 10, -4 }, { 31225, 10, -4 }, { 17946, 10, -4 }, { 2975, 10, -4 }, { 9225, 10, -4 }, { -2505, 10, -3 }, { -1097, 10, -3 }, { -252, 10, -2 }, { -7092, 10, -4 }, { -3073, 10, -4 }, { -28673, 10, -4 }, { -23673, 10, -4 }, { 27221, 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 "0050949300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 271077, 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 { 55889, 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 { "10 15 15841552942361286349", "10622 236 18049164660011739391", "11211813 140 18187641440279571839", "12173638 108 17749681800673390414", "12218070 45 18341610451300020382", "12712778 12 17988654034003828431", "13008946 119 17981044112403431697", "15326923 133 17842857537287541871", "15519825 34 18202278134472566550", "1768 4 13614235997072710217", "18603816 31 18333730239290263369", "22864921 47 17749102254618351962", "23389318 12 15864366710327991702", "312425 54 18059588931537217581", "406291 66 17095523951449877064", "5718773 13 17168148901967265288", "57634706 229 12463289267078997764", "59682541 52 11530486623726454832", "6636735 143 18201995508793313249", "6712543 237 18271247123355437710", "9511036 111 18336539508041439934", "96874 4 18262235641912781775", "9953998 17 18131631171241109857" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 2713, 10, -2 }, { 476, 10, -2 }, { 235, 10, -2 }, { 4625, 10, -2 }, { 702, 10, -2 }, { -43, 10, -2 }, { 1675, 10, -2 }, { -2002, 10, -2 }, { -1031, 10, -2 }, { 25, 10, -1 }, { 196, 10, -2 }, { -6, 10, -1 }, { -651, 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 { 926523, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2953, 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, 66, 86, 12, 6, 99, 81, 95, 113, 48, 62, 91, 22, 45, 36, 98, 92, 35, 60, 100, 108, 27, 67, 104, 34, 11, 114, 71, 101, 39, 19, 90, 50, 55, 106, 41, 77, 97, 10, 69, 88, 76, 44, 40, 32, 83, 103, 4, 78, 75, 24, 89, 47, 43, 30, 96, 49, 7, 37, 72, 68, 20, 109, 23, 57, 111, 15, 79, 110, 87, 80, 107, 70, 73, 84, 28, 29, 74, 3, 93, 31, 17, 65, 58, 61, 38, 63, 94, 82, 64, 21, 18, 52, 9, 5, 8, 25, 105, 102, 53, 16, 46, 26, 51, 14, 112, 33, 85, 59, 13, 56, 42, 54, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.68", "10 0.42", "12 -0.29", "16 0.42", "17 0.06", "18 -0.15", "19 -0.29", "2 -0.68", "20 -0.15", "21 0.66", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.68", "36 0.15", "4 -0.65", "40 0.4", "46 0.4", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.5", "8 0.28" } }, { 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 { 14, 10, 0 } }, { 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 { "11", "1 1 acceptor", "1 1 donor", "1 13 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 21 anion", "4 6 7 9 11 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }