PC-Compounds ::= { { id { id cid 70484900 }, 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 }, element { o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 25, 61, 25, 4, 5, 26, 27, 6, 28, 29, 7, 30, 31, 8, 32, 33, 9, 34, 35, 10, 36, 37, 11, 38, 39, 12, 40, 41, 14, 42, 43, 16, 44, 45, 15, 17, 20, 46, 19, 47, 21, 22, 48, 49, 50, 25, 51, 52, 19, 23, 24, 53, 54, 55, 56, 23, 57, 24, 58, 59, 60 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 15, top 17, bottom 20, below 46, parity any, type tetrahedral }, planar { left 14, ltop 11, lbottom 47, right 19, rtop 18, rbottom 53, parity any, 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, 58, 59, 60, 61 }, conformers { { x { { -56733, 10, -4 }, { -63054, 10, -4 }, { 52279, 10, -4 }, { 3833, 10, -3 }, { 53502, 10, -4 }, { 27367, 10, -4 }, { 49031, 10, -4 }, { 13585, 10, -4 }, { 50979, 10, -4 }, { 3196, 10, -4 }, { 42735, 10, -4 }, { -10367, 10, -4 }, { -37103, 10, -4 }, { 2791, 10, -3 }, { -22385, 10, -4 }, { -20826, 10, -4 }, { -40584, 10, -4 }, { 515, 10, -3 }, { 19679, 10, -4 }, { -43619, 10, -4 }, { -14279, 10, -4 }, { -16723, 10, -4 }, { -513, 10, -4 }, { -2956, 10, -4 }, { -546, 10, -2 }, { 59279, 10, -4 }, { 55586, 10, -4 }, { 352, 10, -2 }, { 39126, 10, -4 }, { 47664, 10, -4 }, { 63965, 10, -4 }, { 26274, 10, -4 }, { 30683, 10, -4 }, { 38516, 10, -4 }, { 54819, 10, -4 }, { 1458, 10, -3 }, { 1005, 10, -3 }, { 48561, 10, -4 }, { 61598, 10, -4 }, { 6662, 10, -4 }, { 2177, 10, -4 }, { 45232, 10, -4 }, { 45661, 10, -4 }, { -9412, 10, -4 }, { -13782, 10, -4 }, { -41589, 10, -4 }, { 24172, 10, -4 }, { -22266, 10, -4 }, { -17876, 10, -4 }, { -30441, 10, -4 }, { -3376, 10, -3 }, { -3936, 10, -3 }, { 23807, 10, -4 }, { -40224, 10, -4 }, { -41174, 10, -4 }, { -54522, 10, -4 }, { -18481, 10, -4 }, { -22888, 10, -4 }, { 5436, 10, -4 }, { 1287, 10, -4 }, { -65757, 10, -4 } }, y { { 14882, 10, -4 }, { 135, 10, -3 }, { 19449, 10, -4 }, { 24119, 10, -4 }, { 4626, 10, -4 }, { 22929, 10, -4 }, { -4805, 10, -4 }, { 28255, 10, -4 }, { -19638, 10, -4 }, { 27273, 10, -4 }, { -24844, 10, -4 }, { 3266, 10, -3 }, { -11434, 10, -4 }, { -23934, 10, -4 }, { -12832, 10, -4 }, { 31427, 10, -4 }, { -684, 10, -4 }, { -15429, 10, -4 }, { -16813, 10, -4 }, { -24967, 10, -4 }, { -1677, 10, -3 }, { -10193, 10, -4 }, { -18069, 10, -4 }, { -11493, 10, -4 }, { 4934, 10, -4 }, { 21605, 10, -4 }, { 25463, 10, -4 }, { 18835, 10, -4 }, { 34685, 10, -4 }, { 2761, 10, -4 }, { 2532, 10, -4 }, { 1241, 10, -3 }, { 28238, 10, -4 }, { -3077, 10, -4 }, { -2567, 10, -4 }, { 3873, 10, -3 }, { 22677, 10, -4 }, { -2556, 10, -3 }, { -21444, 10, -4 }, { 32933, 10, -4 }, { 16838, 10, -4 }, { -35412, 10, -4 }, { -19661, 10, -4 }, { 43184, 10, -4 }, { 27137, 10, -4 }, { -8293, 10, -4 }, { -29625, 10, -4 }, { 20977, 10, -4 }, { 37092, 10, -4 }, { 35326, 10, -4 }, { 7843, 10, -4 }, { -4723, 10, -4 }, { -11485, 10, -4 }, { -28671, 10, -4 }, { -32571, 10, -4 }, { -24086, 10, -4 }, { -18802, 10, -4 }, { -7106, 10, -4 }, { -20951, 10, -4 }, { -9394, 10, -4 }, { 18649, 10, -4 } }, z { { -1724, 10, -3 }, { -148, 10, -4 }, { -4548, 10, -4 }, { -8831, 10, -4 }, { -854, 10, -4 }, { 1797, 10, -4 }, { -12048, 10, -4 }, { -2225, 10, -4 }, { -8645, 10, -4 }, { 8964, 10, -4 }, { 3182, 10, -4 }, { 44, 10, -2 }, { 1224, 10, -4 }, { 897, 10, -4 }, { 3173, 10, -4 }, { 15366, 10, -4 }, { -9413, 10, -4 }, { 6824, 10, -4 }, { 8752, 10, -4 }, { -2394, 10, -4 }, { -7474, 10, -4 }, { 15645, 10, -4 }, { -5649, 10, -4 }, { 1747, 10, -3 }, { -8227, 10, -4 }, { -12719, 10, -4 }, { 4009, 10, -4 }, { -17906, 10, -4 }, { -11705, 10, -4 }, { 8221, 10, -4 }, { 1688, 10, -4 }, { 4641, 10, -4 }, { 10811, 10, -4 }, { -14565, 10, -4 }, { -21095, 10, -4 }, { -5325, 10, -4 }, { -10985, 10, -4 }, { -17567, 10, -4 }, { -6557, 10, -4 }, { 17694, 10, -4 }, { 12097, 10, -4 }, { 4754, 10, -4 }, { 12384, 10, -4 }, { 1486, 10, -4 }, { -4432, 10, -4 }, { 10749, 10, -4 }, { -7561, 10, -4 }, { 18271, 10, -4 }, { 24255, 10, -4 }, { 11882, 10, -4 }, { -8276, 10, -4 }, { -19531, 10, -4 }, { 1729, 10, -3 }, { -12128, 10, -4 }, { 5109, 10, -4 }, { -2802, 10, -4 }, { -17286, 10, -4 }, { 24045, 10, -4 }, { -14265, 10, -4 }, { 27259, 10, -4 }, { -16453, 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 "043383A400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 301406, 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 { 30505, 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 { "10675989 125 18337112384139354244", "10816530 90 18189039911912263181", "11513181 2 18129399115724491734", "12788726 201 18194394490347182411", "14464042 87 18342459214210034640", "14681490 219 18411417332245719725", "14931854 50 18336846242595875828", "15183329 4 18341899614209778341", "15351339 4 18336819827766842001", "17093844 170 18266456684907078576", "19930381 70 17762629782012927146", "21279426 13 18407759235400396677", "21298829 104 18342742948745881000", "22289505 5 18409446995024697910", "23352939 185 18202284684329296387", "23559900 14 18343291561761202603", "3014063 31 18411139143293302948", "3459 83 18343026570879127001", "5265222 85 17686346773074364628" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50275, 10, -2 }, { 1312, 10, -2 }, { 436, 10, -2 }, { 135, 10, -2 }, { 369, 10, -2 }, { 29, 10, -1 }, { -19, 10, -2 }, { -43, 10, -2 }, { 595, 10, -2 }, { -188, 10, -2 }, { -67, 10, -2 }, { 71, 10, -2 }, { 16, 10, -2 }, { -24, 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 { 983684, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3015, 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, 73, 105, 27, 76, 44, 47, 96, 10, 81, 51, 84, 68, 33, 101, 88, 50, 11, 85, 111, 109, 72, 102, 75, 40, 103, 61, 69, 9, 2, 16, 54, 38, 59, 95, 86, 92, 110, 29, 104, 12, 99, 65, 62, 67, 21, 108, 31, 107, 52, 58, 98, 106, 94, 78, 70, 14, 56, 91, 30, 63, 90, 18, 5, 77, 97, 22, 80, 66, 28, 41, 26, 20, 43, 49, 112, 93, 8, 45, 71, 57, 3, 48, 42, 39, 36, 46, 37, 32, 23, 83, 79, 34, 25, 15, 74, 4, 24, 55, 6, 17, 35, 64, 89, 100, 7, 87, 19, 13, 53, 60, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.65", "11 0.14", "13 0.14", "14 -0.29", "15 -0.14", "17 0.06", "18 0.03", "19 -0.18", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.66", "47 0.15", "53 0.15", "57 0.15", "58 0.15", "59 0.15", "60 0.15", "61 0.5" } }, { 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 { 14, 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 { "6", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 20 hydrophobe", "3 1 2 25 anion", "6 15 18 21 22 23 24 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }