PC-Compounds ::= { { id { id cid 5283387 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 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, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 20, 20, 54, 55, 4, 7, 21, 22, 8, 23, 24, 6, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 39, 40, 17, 41, 42, 18, 43, 44, 19, 45, 46, 17, 47, 48, 20, 49, 50, 51, 52, 53 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 12, lbottom 47, right 17, rtop 13, rbottom 48, 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 }, conformers { { x { { -79269, 10, -4 }, { -83444, 10, -4 }, { 52008, 10, -4 }, { 4068, 10, -3 }, { -20108, 10, -4 }, { -32701, 10, -4 }, { 57115, 10, -4 }, { 35041, 10, -4 }, { -12108, 10, -4 }, { -41074, 10, -4 }, { 67923, 10, -4 }, { 23229, 10, -4 }, { 535, 10, -4 }, { -53891, 10, -4 }, { 73584, 10, -4 }, { 18112, 10, -4 }, { 8004, 10, -4 }, { -62649, 10, -4 }, { 84774, 10, -4 }, { -75762, 10, -4 }, { 60326, 10, -4 }, { 48455, 10, -4 }, { 44313, 10, -4 }, { 32567, 10, -4 }, { -13696, 10, -4 }, { -22968, 10, -4 }, { -29812, 10, -4 }, { -38861, 10, -4 }, { 61101, 10, -4 }, { 48711, 10, -4 }, { 3189, 10, -3 }, { 43048, 10, -4 }, { -9384, 10, -4 }, { -18534, 10, -4 }, { -43681, 10, -4 }, { -35155, 10, -4 }, { 63775, 10, -4 }, { 76098, 10, -4 }, { 26396, 10, -4 }, { 15274, 10, -4 }, { -2258, 10, -4 }, { 6935, 10, -4 }, { -59621, 10, -4 }, { -5132, 10, -3 }, { 77449, 10, -4 }, { 65604, 10, -4 }, { 23027, 10, -4 }, { 4884, 10, -4 }, { -64999, 10, -4 }, { -57191, 10, -4 }, { 81174, 10, -4 }, { 9305, 10, -3 }, { 88667, 10, -4 }, { -9252, 10, -3 }, { -80375, 10, -4 } }, y { { 12439, 10, -4 }, { 28604, 10, -4 }, { 55, 10, -3 }, { -5651, 10, -4 }, { -11342, 10, -4 }, { -7923, 10, -4 }, { 13823, 10, -4 }, { -18536, 10, -4 }, { -22993, 10, -4 }, { 3225, 10, -4 }, { 20364, 10, -4 }, { -24234, 10, -4 }, { -26248, 10, -4 }, { 5739, 10, -4 }, { 33247, 10, -4 }, { -37217, 10, -4 }, { -38113, 10, -4 }, { 16565, 10, -4 }, { 38907, 10, -4 }, { 18792, 10, -4 }, { -657, 10, -3 }, { 2192, 10, -4 }, { -7714, 10, -4 }, { 1671, 10, -4 }, { -246, 10, -3 }, { -13845, 10, -4 }, { -4994, 10, -4 }, { -16954, 10, -4 }, { 12099, 10, -4 }, { 20792, 10, -4 }, { -16551, 10, -4 }, { -26022, 10, -4 }, { -20575, 10, -4 }, { -3188, 10, -3 }, { 459, 10, -4 }, { 12441, 10, -4 }, { 22483, 10, -4 }, { 13191, 10, -4 }, { -26069, 10, -4 }, { -16736, 10, -4 }, { -28509, 10, -4 }, { -17377, 10, -4 }, { -3591, 10, -4 }, { 8629, 10, -4 }, { 3128, 10, -3 }, { 40697, 10, -4 }, { -46334, 10, -4 }, { -47945, 10, -4 }, { 13855, 10, -4 }, { 26075, 10, -4 }, { 41232, 10, -4 }, { 31794, 10, -4 }, { 48127, 10, -4 }, { 31104, 10, -4 }, { 33687, 10, -4 } }, z { { -12708, 10, -4 }, { 3086, 10, -4 }, { 457, 10, -4 }, { -7802, 10, -4 }, { 7927, 10, -4 }, { -98, 10, -4 }, { -5212, 10, -4 }, { -1717, 10, -4 }, { 2004, 10, -4 }, { 622, 10, -3 }, { 3462, 10, -4 }, { -9657, 10, -4 }, { 10036, 10, -4 }, { -1797, 10, -4 }, { -2524, 10, -4 }, { -4112, 10, -4 }, { 466, 10, -3 }, { 4493, 10, -4 }, { 6089, 10, -4 }, { -2808, 10, -4 }, { 1095, 10, -4 }, { 10707, 10, -4 }, { -17943, 10, -4 }, { -877, 10, -3 }, { 8489, 10, -4 }, { 18219, 10, -4 }, { -10267, 10, -4 }, { -1034, 10, -4 }, { -15285, 10, -4 }, { -6282, 10, -4 }, { 8603, 10, -4 }, { -1169, 10, -4 }, { -8344, 10, -4 }, { 1564, 10, -4 }, { 16507, 10, -4 }, { 6737, 10, -4 }, { 13394, 10, -4 }, { 492, 10, -3 }, { -20005, 10, -4 }, { -1039, 10, -3 }, { 20407, 10, -4 }, { 10664, 10, -4 }, { -2524, 10, -4 }, { -12064, 10, -4 }, { -12591, 10, -4 }, { -3502, 10, -4 }, { -7398, 10, -4 }, { 8077, 10, -4 }, { 14859, 10, -4 }, { 4697, 10, -4 }, { 16162, 10, -4 }, { 6948, 10, -4 }, { 1659, 10, -4 }, { -7, 10, -2 }, { 11318, 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 "00509E3B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 48674, 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 { 15223, 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 { "10280341 67 18271234045681480784", "10740516 88 10591756627976420325", "11135609 127 18337384916914636999", "11135609 187 18412265042941748161", "11421887 103 18337099163966935956", "11476731 99 17391049471183200349", "12821665 9 18412822496154909343", "14223995 32 18197496432436437792", "14251764 30 9151181939382309146", "14931854 50 17846506932686261048", "15152005 77 11386354972123336073", "15803439 3 16702028621061697814", "16120349 189 18339081592273704470", "20165401 70 8430014457516181593", "21095086 4 8935011369208636712", "21298829 104 18409731776451253285", "21682296 61 10087633806794828591", "23522609 53 17344641336189669763", "270888 7 18410856594590696458", "2748736 6 18410852196554364600", "34797466 226 18056482756077128775", "393628 179 18059568148776555256", "393628 194 18264208182926865116", "56633871 153 11097855232970667992", "58260988 114 11170728613529957886", "58260988 647 9799683818708454023", "6327066 14 18340206388373912798", "636775 8 8357721603051151224" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40074, 10, -2 }, { 276, 10, -1 }, { 565, 10, -2 }, { 94, 10, -2 }, { 1302, 10, -2 }, { 89, 10, -2 }, { -5, 10, -2 }, { -4939, 10, -2 }, { -161, 10, -2 }, { -7, 10, 0 }, { 48, 10, -2 }, { 2, 10, -1 }, { 14, 10, -2 }, { 171, 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 { 733782, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2536, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 40, 31, 89, 71, 22, 6, 37, 9, 35, 19, 4, 83, 39, 72, 101, 5, 51, 34, 99, 98, 100, 94, 68, 49, 105, 78, 54, 76, 13, 43, 48, 11, 60, 75, 84, 36, 25, 45, 87, 16, 92, 29, 20, 28, 21, 12, 3, 106, 63, 57, 33, 62, 96, 97, 53, 86, 59, 32, 102, 82, 17, 47, 10, 56, 64, 55, 81, 69, 7, 50, 42, 15, 24, 93, 79, 61, 8, 74, 103, 27, 41, 80, 46, 52, 91, 38, 66, 26, 70, 58, 65, 44, 30, 2, 104, 18, 77, 73, 85, 90, 14, 88, 67, 95 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.57", "12 0.14", "13 0.14", "16 -0.29", "17 -0.29", "18 0.06", "2 -0.8", "20 0.57", "47 0.15", "48 0.15", "54 0.37", "55 0.37" } }, { 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 { 15, 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 { "3", "1 1 acceptor", "1 19 hydrophobe", "1 2 donor" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }