PC-Compound ::= { id { id cid 4453278 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 11, 12, 41, 12, 11, 13, 30, 6, 7, 11, 20, 8, 12, 21, 9, 22, 23, 10, 24, 25, 10, 26, 27, 28, 29, 14, 31, 32, 15, 33, 34, 16, 35, 36, 17, 37, 38, 18, 39, 40, 19, 42, 43, 44, 45, 46 }, order { double, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 11, below 20, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 8, bottom 12, below 21, 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 }, conformers { { x { { -15412, 10, -4 }, { -11728, 10, -4 }, { -31077, 10, -4 }, { -1588, 10, -4 }, { -21423, 10, -4 }, { -16598, 10, -4 }, { -36154, 10, -4 }, { -21251, 10, -4 }, { -40138, 10, -4 }, { -36184, 10, -4 }, { -12642, 10, -4 }, { -20838, 10, -4 }, { 8231, 10, -4 }, { 19704, 10, -4 }, { 27372, 10, -4 }, { 39303, 10, -4 }, { 46555, 10, -4 }, { 5842, 10, -3 }, { 65448, 10, -4 }, { -20425, 10, -4 }, { -5602, 10, -4 }, { -38492, 10, -4 }, { -42498, 10, -4 }, { -18917, 10, -4 }, { -15675, 10, -4 }, { -35698, 10, -4 }, { -50998, 10, -4 }, { -41957, 10, -4 }, { -3877, 10, -3 }, { -169, 10, -4 }, { 12017, 10, -4 }, { 3348, 10, -4 }, { 15804, 10, -4 }, { 2659, 10, -3 }, { 2059, 10, -3 }, { 30944, 10, -4 }, { 4638, 10, -3 }, { 35799, 10, -4 }, { 50058, 10, -4 }, { 39531, 10, -4 }, { -14325, 10, -4 }, { 65587, 10, -4 }, { 54983, 10, -4 }, { 6928, 10, -3 }, { 73899, 10, -4 }, { 58625, 10, -4 } }, y { { 22333, 10, -4 }, { -31026, 10, -4 }, { -21737, 10, -4 }, { 16837, 10, -4 }, { 385, 10, -3 }, { -9114, 10, -4 }, { 7066, 10, -4 }, { -10597, 10, -4 }, { 5614, 10, -4 }, { -7991, 10, -4 }, { 15273, 10, -4 }, { -21044, 10, -4 }, { 27179, 10, -4 }, { 22877, 10, -4 }, { 10836, 10, -4 }, { 6691, 10, -4 }, { -576, 10, -3 }, { -9352, 10, -4 }, { -21937, 10, -4 }, { 2903, 10, -4 }, { -9124, 10, -4 }, { 17258, 10, -4 }, { 426, 10, -4 }, { -20631, 10, -4 }, { -3538, 10, -4 }, { 13535, 10, -4 }, { 6847, 10, -4 }, { -15857, 10, -4 }, { -848, 10, -3 }, { 10333, 10, -4 }, { 2984, 10, -3 }, { 36034, 10, -4 }, { 20387, 10, -4 }, { 31316, 10, -4 }, { 2267, 10, -4 }, { 13159, 10, -4 }, { 15054, 10, -4 }, { 4824, 10, -4 }, { -3995, 10, -4 }, { -14174, 10, -4 }, { -38914, 10, -4 }, { -1061, 10, -4 }, { -10905, 10, -4 }, { -20624, 10, -4 }, { -2431, 10, -3 }, { -30497, 10, -4 } }, z { { 7671, 10, -4 }, { -6652, 10, -4 }, { -14324, 10, -4 }, { -10248, 10, -4 }, { -6235, 10, -4 }, { 434, 10, -4 }, { -3548, 10, -4 }, { 14959, 10, -4 }, { 11115, 10, -4 }, { 1669, 10, -3 }, { -1989, 10, -4 }, { -7691, 10, -4 }, { -8462, 10, -4 }, { 64, 10, -3 }, { -493, 10, -3 }, { 3738, 10, -4 }, { -1415, 10, -4 }, { 7542, 10, -4 }, { 2704, 10, -4 }, { -17147, 10, -4 }, { 392, 10, -4 }, { -6878, 10, -4 }, { -954, 10, -3 }, { 18722, 10, -4 }, { 21244, 10, -4 }, { 17226, 10, -4 }, { 12004, 10, -4 }, { 11685, 10, -4 }, { 2733, 10, -3 }, { -17921, 10, -4 }, { -18388, 10, -4 }, { -4248, 10, -4 }, { 10585, 10, -4 }, { 1891, 10, -4 }, { -5853, 10, -4 }, { -15039, 10, -4 }, { 4297, 10, -4 }, { 13967, 10, -4 }, { -11655, 10, -4 }, { -1801, 10, -4 }, { -11874, 10, -4 }, { 7729, 10, -4 }, { 17835, 10, -4 }, { -7465, 10, -4 }, { 9242, 10, -4 }, { 273, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0043F39E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 125311, 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 { 40652, 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 { "10764073 3 17896908554778660099", "12523318 42 15194989600523520485", "12555020 224 18338220622865486269", "12596602 18 13829834800342236366", "12633257 1 17988935482730856336", "13533116 47 18054504978885956071", "13551218 46 18335427901880249435", "14100547 121 18059292170835483862", "14123255 352 11095879359489672600", "14420673 8 18187654556792897290", "15537594 2 18263095434694425428", "16110190 28 18412266155860146460", "17780758 139 18273211959487829104", "17859628 97 18334575711459653978", "19141452 34 18341893000107640716", "20403669 9 18337956688925615086", "20621476 51 18128528448127657358", "20681651 13 17771356553830603985", "21403212 168 18264216807854120201", "21713013 43 15936691578904383032", "235170 7 13767925685585529914", "23559900 14 18270667779491118952", "23728640 28 18342177778119800395", "351380 3 18113618950680759290", "559249 180 18189331265097392336", "56633871 153 18413111662394744850", "5924683 9 17917421085717339206", "6138700 20 18334853862421334021", "7097593 13 18123759908920942069" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36842, 10, -2 }, { 1153, 10, -2 }, { 32, 10, -1 }, { 127, 10, -2 }, { 2236, 10, -2 }, { 19, 10, -2 }, { -2, 10, -1 }, { 725, 10, -2 }, { -298, 10, -2 }, { 44, 10, -2 }, { 87, 10, -2 }, { -131, 10, -2 }, { 41, 10, -2 }, { -79, 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 { 718658, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2195, 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, 41, 105, 40, 82, 77, 17, 7, 69, 34, 33, 74, 78, 79, 73, 43, 11, 28, 15, 12, 51, 23, 89, 4, 84, 57, 54, 20, 94, 42, 22, 66, 3, 90, 45, 98, 9, 35, 8, 52, 24, 70, 56, 72, 55, 85, 44, 29, 59, 10, 101, 104, 27, 67, 37, 81, 49, 93, 36, 19, 32, 87, 97, 46, 64, 26, 58, 99, 83, 16, 62, 47, 50, 91, 30, 80, 6, 63, 76, 31, 65, 48, 14, 95, 68, 71, 39, 18, 25, 21, 96, 92, 2, 86, 13, 61, 38, 53, 88, 75, 60, 107, 5, 100, 106, 102, 103 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 -0.57", "11 0.57", "12 0.66", "13 0.3", "2 -0.65", "3 -0.57", "30 0.37", "4 -0.73", "41 0.5", "5 0.06", "6 0.06" } }, { 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 { 102, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 2 3 12 anion", "5 14 15 16 17 18 hydrophobe", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 19, 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 2 } }