PC-Compounds ::= { { id { id cid 637262 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 9, 11, 12, 23, 15, 44, 10, 17, 45, 7, 9, 10, 12, 17, 10, 11, 15, 14, 18, 13, 14, 21, 31, 16, 19, 20, 32, 33, 20, 34, 22, 35, 36, 37, 38, 39, 40, 24, 41, 25, 42, 43, 26, 27, 28, 46, 47, 48, 49, 50, 51, 52, 29, 30, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 55, 56, 57, 58 }, conformers { { x { { -4689, 10, -4 }, { 40273, 10, -4 }, { -34146, 10, -4 }, { -8887, 10, -4 }, { 19365, 10, -4 }, { 5409, 10, -4 }, { 16839, 10, -4 }, { -18996, 10, -4 }, { 6096, 10, -4 }, { -7569, 10, -4 }, { -16888, 10, -4 }, { 29017, 10, -4 }, { 29757, 10, -4 }, { 18316, 10, -4 }, { -31723, 10, -4 }, { -42378, 10, -4 }, { 16733, 10, -4 }, { -27594, 10, -4 }, { -56111, 10, -4 }, { -40321, 10, -4 }, { 42721, 10, -4 }, { -64257, 10, -4 }, { 48115, 10, -4 }, { -69448, 10, -4 }, { 62441, 10, -4 }, { -77504, 10, -4 }, { -67483, 10, -4 }, { 73156, 10, -4 }, { 86912, 10, -4 }, { 72842, 10, -4 }, { 18846, 10, -4 }, { 24725, 10, -4 }, { 7889, 10, -4 }, { -26101, 10, -4 }, { -61503, 10, -4 }, { -5558, 10, -3 }, { -48546, 10, -4 }, { 41172, 10, -4 }, { 48123, 10, -4 }, { 48988, 10, -4 }, { -66124, 10, -4 }, { 44706, 10, -4 }, { 46696, 10, -4 }, { -26041, 10, -4 }, { 11942, 10, -4 }, { 64104, 10, -4 }, { -78797, 10, -4 }, { -87457, 10, -4 }, { -72521, 10, -4 }, { -60253, 10, -4 }, { -63933, 10, -4 }, { -77046, 10, -4 }, { 9347, 10, -3 }, { 91272, 10, -4 }, { 86806, 10, -4 }, { 79129, 10, -4 }, { 62873, 10, -4 }, { 76728, 10, -4 } }, y { { -23612, 10, -4 }, { 7596, 10, -4 }, { 14277, 10, -4 }, { 17016, 10, -4 }, { 2548, 10, -3 }, { -1408, 10, -4 }, { 6374, 10, -4 }, { -4161, 10, -4 }, { -1532, 10, -3 }, { 4891, 10, -4 }, { -17914, 10, -4 }, { 134, 10, -4 }, { -1378, 10, -3 }, { -21508, 10, -4 }, { 894, 10, -4 }, { -7923, 10, -4 }, { 2133, 10, -3 }, { -26689, 10, -4 }, { -2851, 10, -4 }, { -21688, 10, -4 }, { -20609, 10, -4 }, { -334, 10, -4 }, { 10638, 10, -4 }, { 11322, 10, -4 }, { 12249, 10, -4 }, { 1312, 10, -3 }, { 23944, 10, -4 }, { 5454, 10, -4 }, { 8591, 10, -4 }, { -5513, 10, -4 }, { -32358, 10, -4 }, { 25509, 10, -4 }, { 2625, 10, -3 }, { -37429, 10, -4 }, { -10431, 10, -4 }, { 5648, 10, -4 }, { -2866, 10, -3 }, { -30959, 10, -4 }, { -1556, 10, -3 }, { -2078, 10, -3 }, { -9168, 10, -4 }, { 20203, 10, -4 }, { 3099, 10, -4 }, { 19369, 10, -4 }, { 22504, 10, -4 }, { 20007, 10, -4 }, { 365, 10, -3 }, { 17009, 10, -4 }, { 20127, 10, -4 }, { 23348, 10, -4 }, { 31938, 10, -4 }, { 27136, 10, -4 }, { 11763, 10, -4 }, { -276, 10, -4 }, { 16604, 10, -4 }, { -2818, 10, -4 }, { -767, 10, -3 }, { -14796, 10, -4 } }, z { { -708, 10, -4 }, { -8603, 10, -4 }, { 6736, 10, -4 }, { 1701, 10, -4 }, { 10032, 10, -4 }, { -1891, 10, -4 }, { -3904, 10, -4 }, { 2949, 10, -4 }, { -2573, 10, -4 }, { 985, 10, -4 }, { 1988, 10, -4 }, { -6616, 10, -4 }, { -7308, 10, -4 }, { -5292, 10, -4 }, { 5725, 10, -4 }, { 7545, 10, -4 }, { -3296, 10, -4 }, { 382, 10, -3 }, { 10525, 10, -4 }, { 6596, 10, -4 }, { -10201, 10, -4 }, { -1917, 10, -4 }, { 29, 10, -2 }, { -6226, 10, -4 }, { -1114, 10, -4 }, { -18779, 10, -4 }, { 1746, 10, -4 }, { 3394, 10, -4 }, { -1876, 10, -4 }, { 13659, 10, -4 }, { -5802, 10, -4 }, { -9534, 10, -4 }, { -7358, 10, -4 }, { 3095, 10, -4 }, { 16387, 10, -4 }, { 17365, 10, -4 }, { 7973, 10, -4 }, { -13442, 10, -4 }, { -18277, 10, -4 }, { -1234, 10, -4 }, { -8021, 10, -4 }, { 6996, 10, -4 }, { 10692, 10, -4 }, { 5228, 10, -4 }, { 15566, 10, -4 }, { -8581, 10, -4 }, { -24121, 10, -4 }, { -16403, 10, -4 }, { -25553, 10, -4 }, { 9869, 10, -4 }, { -4863, 10, -4 }, { 6028, 10, -4 }, { 6298, 10, -4 }, { -6595, 10, -4 }, { -934, 10, -3 }, { 22213, 10, -4 }, { 17534, 10, -4 }, { 9336, 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 "0009B94E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 945019, 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 { 55879, 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 18260552242418478130", "10533779 1 16082753835856873021", "10835480 77 18410856547213823743", "11578080 2 17096908214486844854", "11719270 70 18413671310172209566", "12236239 1 17822856497791810378", "12838862 33 18341882005344966216", "13140716 1 17909553101459115538", "13165053 68 13972244757004499708", "13811026 1 18411702062712402910", "14117953 113 18335140890585511556", "15131766 46 16736100394651920940", "15142383 8 17821725031512491228", "15289351 153 18131070395200250714", "15461852 350 17775001327581341063", "2026 5 13696962093498034680", "20511986 3 18341324561070477203", "21033648 29 17822297860355033855", "21150785 3 13686299084415754362", "21279426 13 18409738326962175287", "21298829 104 18342181029505599825", "21792934 111 18339635639055385050", "21859007 373 17968086465882803085", "23559900 14 18343302604416993529", "24771293 8 18201160966276883000", "335352 9 18410855494562013356", "350125 39 18338803428585013900", "3633792 109 18201162039970727403", "4073 2 18187374267491333106", "4093350 32 16845024420269125646", "5104073 3 18339939125027507306", "54039377 194 9223230758306237848", "59755656 215 18412827979751791308", "6009941 240 17894353297396213603", "6086070 43 17774993643858578675", "6371380 46 18411695525825056120" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58804, 10, -2 }, { 2154, 10, -2 }, { 268, 10, -2 }, { 106, 10, -2 }, { 77, 10, -1 }, { 52, 10, -2 }, { 12, 10, -2 }, { -1041, 10, -2 }, { 75, 10, -2 }, { -138, 10, -2 }, { 1, 10, -2 }, { -52, 10, -2 }, { -6, 10, -2 }, { 141, 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 { 1264268, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3252, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 68, 49, 98, 33, 55, 61, 76, 89, 65, 100, 41, 36, 30, 88, 64, 96, 62, 52, 56, 95, 108, 40, 45, 15, 102, 80, 104, 82, 77, 35, 90, 43, 46, 29, 107, 106, 4, 26, 75, 57, 78, 50, 63, 21, 105, 34, 18, 20, 69, 97, 103, 74, 66, 3, 84, 54, 2, 58, 8, 53, 5, 44, 72, 99, 9, 67, 31, 92, 48, 70, 87, 71, 38, 101, 86, 73, 93, 37, 94, 81, 85, 24, 22, 79, 51, 16, 6, 42, 10, 17, 27, 7, 39, 14, 28, 59, 25, 47, 60, 11, 19, 32, 13, 83, 91, 12, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.17", "10 0.4", "11 0.08", "12 0.08", "13 -0.14", "14 -0.15", "15 0.08", "16 -0.14", "17 0.42", "18 -0.15", "19 0.28", "2 -0.36", "20 -0.15", "21 0.14", "22 -0.29", "23 0.42", "24 -0.28", "25 -0.29", "26 0.14", "27 0.14", "28 -0.28", "29 0.14", "3 -0.53", "30 0.14", "31 0.15", "34 0.15", "37 0.15", "4 -0.57", "41 0.15", "44 0.45", "45 0.4", "46 0.15", "5 -0.68", "6 0.09", "7 -0.14", "8 0.09", "9 0.08" } }, { 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 { 6, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "3 24 26 27 hydrophobe", "3 28 29 30 hydrophobe", "6 1 6 8 9 10 11 rings", "6 6 7 9 12 13 14 rings", "6 8 11 15 16 18 20 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 5 } } }