PC-Compounds ::= { { id { id cid 56275294 }, 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 }, element { o, o, o, n, n, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 14, 20, 25, 11, 12, 13, 14, 41, 42, 15, 20, 44, 23, 25, 28, 9, 10, 14, 31, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 15, 16, 17, 18, 40, 19, 43, 19, 45, 46, 21, 22, 24, 23, 26, 27, 25, 47, 29, 48, 30, 49, 50, 51, 52, 30, 53, 54 }, order { double, double, 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, double, double, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, 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 }, conformers { { x { { -4997, 10, -3 }, { 16052, 10, -4 }, { 49172, 10, -4 }, { -25146, 10, -4 }, { -40276, 10, -4 }, { -154, 10, -4 }, { 43634, 10, -4 }, { -26222, 10, -4 }, { -1963, 10, -3 }, { -26462, 10, -4 }, { -25331, 10, -4 }, { -31843, 10, -4 }, { -2462, 10, -3 }, { -40004, 10, -4 }, { -12398, 10, -4 }, { -36551, 10, -4 }, { -12107, 10, -4 }, { -36261, 10, -4 }, { -24039, 10, -4 }, { 12679, 10, -4 }, { 22966, 10, -4 }, { 24671, 10, -4 }, { 35021, 10, -4 }, { 31122, 10, -4 }, { 42118, 10, -4 }, { 16278, 10, -4 }, { 36668, 10, -4 }, { 5434, 10, -3 }, { 18053, 10, -4 }, { 28241, 10, -4 }, { -20424, 10, -4 }, { -20174, 10, -4 }, { -893, 10, -3 }, { -16158, 10, -4 }, { -32213, 10, -4 }, { -35603, 10, -4 }, { -19314, 10, -4 }, { -30105, 10, -4 }, { -42669, 10, -4 }, { -4617, 10, -3 }, { -31884, 10, -4 }, { -49063, 10, -4 }, { -3098, 10, -4 }, { -1163, 10, -4 }, { -45551, 10, -4 }, { -23828, 10, -4 }, { 30079, 10, -4 }, { 8307, 10, -4 }, { 44496, 10, -4 }, { 61207, 10, -4 }, { 50024, 10, -4 }, { 60099, 10, -4 }, { 11487, 10, -4 }, { 29661, 10, -4 } }, y { { -27251, 10, -4 }, { 32122, 10, -4 }, { 6789, 10, -4 }, { 2089, 10, -4 }, { -41306, 10, -4 }, { 15402, 10, -4 }, { -7884, 10, -4 }, { -26407, 10, -4 }, { -20822, 10, -4 }, { -16031, 10, -4 }, { -7268, 10, -4 }, { -2408, 10, -4 }, { 15763, 10, -4 }, { -31492, 10, -4 }, { 22346, 10, -4 }, { 22812, 10, -4 }, { 35978, 10, -4 }, { 36445, 10, -4 }, { 43027, 10, -4 }, { 20569, 10, -4 }, { 10317, 10, -4 }, { -1894, 10, -4 }, { -10859, 10, -4 }, { 12884, 10, -4 }, { 3676, 10, -4 }, { -4896, 10, -4 }, { -22564, 10, -4 }, { -1722, 10, -3 }, { -16545, 10, -4 }, { -25371, 10, -4 }, { -35067, 10, -4 }, { -27708, 10, -4 }, { -1951, 10, -3 }, { -14628, 10, -4 }, { -19622, 10, -4 }, { -8388, 10, -4 }, { -3404, 10, -4 }, { 4766, 10, -4 }, { -284, 10, -3 }, { 17839, 10, -4 }, { -45116, 10, -4 }, { -45471, 10, -4 }, { 41812, 10, -4 }, { 5535, 10, -4 }, { 41931, 10, -4 }, { 53642, 10, -4 }, { 21815, 10, -4 }, { 1828, 10, -4 }, { -29772, 10, -4 }, { -18155, 10, -4 }, { -26941, 10, -4 }, { -13716, 10, -4 }, { -18671, 10, -4 }, { -34448, 10, -4 } }, z { { 10712, 10, -4 }, { -3739, 10, -4 }, { 24708, 10, -4 }, { 2525, 10, -4 }, { -4711, 10, -4 }, { -216, 10, -4 }, { 7451, 10, -4 }, { 7982, 10, -4 }, { -4613, 10, -4 }, { 19186, 10, -4 }, { -8785, 10, -4 }, { 1476, 10, -3 }, { -424, 10, -4 }, { 4912, 10, -4 }, { -178, 10, -3 }, { -201, 10, -3 }, { -4722, 10, -4 }, { -4952, 10, -4 }, { -6309, 10, -4 }, { -1262, 10, -4 }, { 101, 10, -3 }, { -6963, 10, -4 }, { -3623, 10, -4 }, { 11293, 10, -4 }, { 15103, 10, -4 }, { -17831, 10, -4 }, { -11262, 10, -4 }, { 10863, 10, -4 }, { -25293, 10, -4 }, { -22011, 10, -4 }, { 11451, 10, -4 }, { -13106, 10, -4 }, { -2497, 10, -4 }, { 22729, 10, -4 }, { 27805, 10, -4 }, { -12466, 10, -4 }, { -17107, 10, -4 }, { 22881, 10, -4 }, { 1312, 10, -3 }, { -1051, 10, -4 }, { -8955, 10, -4 }, { -7608, 10, -4 }, { -5935, 10, -4 }, { 2079, 10, -4 }, { -6201, 10, -4 }, { -8604, 10, -4 }, { 17395, 10, -4 }, { -20881, 10, -4 }, { -9079, 10, -4 }, { 2393, 10, -4 }, { 13444, 10, -4 }, { 19477, 10, -4 }, { -33679, 10, -4 }, { -27802, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035AB15E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1090184, 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 { 5077, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10940486 97 18115317670139051740", "11828532 37 17825101765388481051", "12156800 1 16620605300709541215", "12160290 23 17968670324080119805", "12363563 72 18188775083822298483", "12422481 6 18126880203600139315", "12553582 1 18122916592334413613", "12788726 201 18115326573347389943", "13004483 165 18265611181675826585", "13402501 40 17983292630185589676", "13692114 37 18266752277710407865", "13726171 33 18049478948291145804", "14114211 68 16464221521425819253", "14725015 67 18409449193589725843", "15042514 8 18335136501756707857", "19301679 30 18192440877781786003", "1979834 28 17843419624142088715", "21033648 29 18050288067972977789", "21133410 52 16901570431033104358", "21133410 62 14590376248725177230", "21781051 124 17751666277095853681", "22122407 14 16271916099882230864", "23559900 14 18124602985911546188", "3298306 158 17686904917206684229", "3383291 50 18336825274301883145", "4403749 210 18128509679858539088", "45266715 3 17906148678050905765", "469060 322 17771884285067801759", "508706 21 18340488850633893791", "5309563 4 17905333184115489375", "5385378 56 17328303542189146785", "563151 74 16917063330645083762", "613672 6 18265333000697159683", "9709674 26 18341330002809703357" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57985, 10, -2 }, { 1019, 10, -2 }, { 539, 10, -2 }, { 186, 10, -2 }, { 56, 10, -1 }, { 69, 10, -2 }, { -6, 10, -2 }, { -448, 10, -2 }, { 365, 10, -2 }, { -796, 10, -2 }, { -91, 10, -2 }, { 197, 10, -2 }, { -99, 10, -2 }, { 294, 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 { 1262964, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3113, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 132, 9, 55, 31, 121, 75, 35, 137, 59, 98, 16, 92, 124, 58, 87, 125, 90, 120, 54, 44, 57, 52, 114, 129, 42, 83, 56, 88, 81, 84, 118, 49, 85, 105, 11, 100, 128, 72, 99, 64, 135, 14, 91, 37, 95, 116, 67, 10, 41, 115, 131, 107, 13, 71, 101, 17, 122, 133, 123, 126, 40, 47, 113, 21, 119, 77, 29, 86, 94, 117, 69, 25, 82, 24, 130, 103, 20, 43, 89, 48, 66, 63, 76, 80, 136, 93, 33, 61, 53, 74, 138, 45, 50, 134, 39, 96, 32, 62, 108, 73, 19, 23, 106, 22, 104, 36, 139, 112, 127, 60, 38, 30, 102, 79, 7, 97, 78, 70, 15, 34, 18, 26, 12, 2, 8, 51, 4, 6, 109, 27, 68, 111, 110, 46, 28, 65, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "11 0.37", "12 0.37", "13 0.1", "14 0.57", "15 0.12", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.62", "21 -0.01", "22 0.03", "23 0.12", "24 -0.14", "25 0.62", "26 -0.15", "27 -0.15", "28 0.3", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.84", "40 0.15", "41 0.37", "42 0.37", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.8", "53 0.15", "54 0.15", "6 -0.55", "7 -0.48", "8 0.06" } }, { 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 { 62, 10, -1 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 13 15 16 17 18 19 rings", "6 22 23 26 27 29 30 rings", "6 4 8 9 10 11 12 rings", "6 7 21 22 23 24 25 rings" } } }, count { heavy-atom 30, 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 6 } } }