PC-Compound ::= { id { id cid 51863990 }, 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 }, element { s, o, o, o, n, n, n, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 19, 20, 16, 24, 27, 25, 28, 8, 9, 10, 29, 11, 16, 48, 18, 20, 12, 13, 31, 14, 15, 30, 11, 32, 33, 34, 35, 44, 45, 46, 41, 42, 43, 36, 39, 40, 37, 38, 47, 17, 18, 49, 50, 19, 51, 21, 22, 23, 24, 52, 26, 53, 25, 26, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, double, single, single, single, double, single, double, 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, 59, 60 }, conformers { { x { { 8058, 10, -4 }, { -42917, 10, -4 }, { 31295, 10, -4 }, { 54913, 10, -4 }, { -25527, 10, -4 }, { -33955, 10, -4 }, { -1385, 10, -4 }, { -17549, 10, -4 }, { -27698, 10, -4 }, { -38436, 10, -4 }, { -43216, 10, -4 }, { -26998, 10, -4 }, { -10487, 10, -4 }, { -3137, 10, -3 }, { -15003, 10, -4 }, { -34575, 10, -4 }, { -23581, 10, -4 }, { -10781, 10, -4 }, { -7448, 10, -4 }, { 896, 10, -3 }, { 20797, 10, -4 }, { 20383, 10, -4 }, { 32649, 10, -4 }, { 31822, 10, -4 }, { 43674, 10, -4 }, { 44087, 10, -4 }, { 27685, 10, -4 }, { 66605, 10, -4 }, { -1997, 10, -3 }, { -35819, 10, -4 }, { -9802, 10, -4 }, { -46093, 10, -4 }, { -36881, 10, -4 }, { -44858, 10, -4 }, { -52847, 10, -4 }, { -32932, 10, -4 }, { -12167, 10, -4 }, { -16596, 10, -4 }, { -41081, 10, -4 }, { -23566, 10, -4 }, { -4191, 10, -4 }, { -395, 10, -3 }, { -17335, 10, -4 }, { -28116, 10, -4 }, { -2234, 10, -3 }, { -37196, 10, -4 }, { -6481, 10, -4 }, { -2666, 10, -3 }, { -21595, 10, -4 }, { -27316, 10, -4 }, { -1317, 10, -3 }, { 11221, 10, -4 }, { 33711, 10, -4 }, { 5295, 10, -3 }, { 35222, 10, -4 }, { 17872, 10, -4 }, { 27177, 10, -4 }, { 70008, 10, -4 }, { 65186, 10, -4 }, { 74559, 10, -4 } }, y { { 33128, 10, -4 }, { 25023, 10, -4 }, { -1987, 10, -3 }, { -11047, 10, -4 }, { -16998, 10, -4 }, { 8087, 10, -4 }, { 19684, 10, -4 }, { -2005, 10, -3 }, { -29226, 10, -4 }, { -10029, 10, -4 }, { -2215, 10, -4 }, { -25407, 10, -4 }, { -7341, 10, -4 }, { -40808, 10, -4 }, { -31931, 10, -4 }, { 21044, 10, -4 }, { 29811, 10, -4 }, { 29205, 10, -4 }, { 37412, 10, -4 }, { 20822, 10, -4 }, { 12573, 10, -4 }, { 181, 10, -4 }, { 16998, 10, -4 }, { -7785, 10, -4 }, { -3361, 10, -4 }, { 903, 10, -3 }, { -31142, 10, -4 }, { -5787, 10, -4 }, { -10404, 10, -4 }, { -27295, 10, -4 }, { -2736, 10, -3 }, { -17367, 10, -4 }, { -3169, 10, -4 }, { -8529, 10, -4 }, { 2454, 10, -4 }, { -49564, 10, -4 }, { -23231, 10, -4 }, { -4029, 10, -3 }, { -39644, 10, -4 }, { -4422, 10, -3 }, { -9372, 10, -4 }, { -3647, 10, -4 }, { 737, 10, -4 }, { -17992, 10, -4 }, { -34035, 10, -4 }, { -28227, 10, -4 }, { -34593, 10, -4 }, { 567, 10, -3 }, { 27, 10, -1 }, { 4012, 10, -3 }, { 45459, 10, -4 }, { -3432, 10, -4 }, { 26637, 10, -4 }, { 13125, 10, -4 }, { -32939, 10, -4 }, { -29628, 10, -4 }, { -39914, 10, -4 }, { 3404, 10, -4 }, { -4498, 10, -4 }, { -13202, 10, -4 } }, z { { 12567, 10, -4 }, { 1923, 10, -4 }, { -13073, 10, -4 }, { -1367, 10, -4 }, { 1509, 10, -4 }, { -11199, 10, -4 }, { -7391, 10, -4 }, { 13865, 10, -4 }, { -694, 10, -3 }, { 4735, 10, -4 }, { -7362, 10, -4 }, { 24503, 10, -4 }, { 18305, 10, -4 }, { 2197, 10, -4 }, { -14855, 10, -4 }, { -6169, 10, -4 }, { -11852, 10, -4 }, { -3946, 10, -4 }, { 6625, 10, -4 }, { 641, 10, -4 }, { 102, 10, -4 }, { -6288, 10, -4 }, { 5977, 10, -4 }, { -6806, 10, -4 }, { -931, 10, -4 }, { 5462, 10, -4 }, { -5115, 10, -4 }, { 4882, 10, -4 }, { -4107, 10, -4 }, { -14, 10, -1 }, { 11364, 10, -4 }, { 7401, 10, -4 }, { 13113, 10, -4 }, { -16132, 10, -4 }, { -4991, 10, -4 }, { -4287, 10, -4 }, { -2088, 10, -3 }, { -2176, 10, -3 }, { 7047, 10, -4 }, { 903, 10, -3 }, { 2704, 10, -3 }, { 10381, 10, -4 }, { 21044, 10, -4 }, { 32537, 10, -4 }, { 29437, 10, -4 }, { 22092, 10, -4 }, { -8539, 10, -4 }, { -17845, 10, -4 }, { -22266, 10, -4 }, { -12123, 10, -4 }, { 11022, 10, -4 }, { -10913, 10, -4 }, { 1086, 10, -3 }, { 10186, 10, -4 }, { 2615, 10, -4 }, { -504, 10, -4 }, { -11622, 10, -4 }, { -9, 10, -4 }, { 15666, 10, -4 }, { 359, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031761B600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 967373, 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 { 55827, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "108634 29 18341610460132027930", "11578080 2 17677628461682371681", "11828532 37 17628914535444308323", "12422481 6 18122871379836116595", "12712778 12 18127996245997576064", "12788726 201 18341620372832060672", "13402501 40 18408606980503661637", "14251740 79 18202004356114310160", "14251757 17 18339645649748172945", "14251757 5 18341050804202342280", "14363568 33 17549236169693270664", "14659021 117 18339939129169109785", "14931854 50 18198634404741332717", "15927050 60 17831587840389179181", "17492 89 17905610995406624835", "17627616 140 17842283854363178435", "19315092 285 16520477011943396471", "19611394 137 18334871506996715704", "20764821 26 18410572851385625942", "22440779 20 16086660567530603508", "23559900 14 18409739473639724736", "3380486 145 18263918843632549920", "3383291 50 18410298004277130419", "445580 160 18335697282899188686", "445580 42 18131346423187817193", "5309563 4 17405418906672329603", "56633871 153 18194674879256303563", "9709674 26 18336827593215139580", "9862886 166 18343304786450374608" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 1041, 10, -2 }, { 549, 10, -2 }, { 149, 10, -2 }, { 1163, 10, -2 }, { 37, 10, -2 }, { 61, 10, -2 }, { -471, 10, -2 }, { -11, 10, -2 }, { -441, 10, -2 }, { -11, 10, -2 }, { -108, 10, -2 }, { -66, 10, -2 }, { 184, 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 { 111181, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 324, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 75, 222, 204, 87, 29, 15, 95, 207, 220, 178, 27, 213, 193, 64, 46, 59, 188, 158, 19, 113, 8, 39, 116, 56, 54, 219, 88, 79, 50, 215, 111, 153, 181, 119, 198, 43, 84, 194, 125, 36, 161, 105, 9, 107, 89, 202, 101, 13, 124, 152, 157, 63, 131, 3, 68, 77, 136, 206, 154, 78, 174, 7, 38, 170, 31, 80, 42, 130, 30, 132, 159, 139, 200, 145, 162, 6, 109, 104, 99, 81, 128, 24, 143, 37, 57, 191, 173, 41, 208, 26, 141, 4, 106, 151, 100, 17, 122, 65, 209, 48, 171, 2, 93, 148, 218, 189, 35, 190, 112, 205, 10, 67, 180, 22, 85, 167, 98, 186, 47, 185, 70, 58, 168, 45, 138, 137, 212, 144, 196, 83, 172, 72, 114, 203, 62, 216, 127, 71, 102, 51, 149, 210, 126, 117, 150, 66, 166, 60, 25, 40, 121, 201, 147, 183, 91, 61, 33, 221, 177, 108, 129, 76, 169, 14, 135, 123, 224, 52, 28, 175, 164, 197, 11, 73, 92, 214, 211, 110, 184, 96, 140, 120, 90, 32, 49, 34, 217, 182, 12, 163, 23, 21, 223, 160, 165, 187, 199, 103, 53, 156, 155, 20, 142, 195, 146, 94, 69, 18, 97, 16, 115, 118, 134, 86, 133, 44, 176, 55, 5, 192, 179, 82, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.08", "10 0.5", "11 0.3", "16 0.57", "17 0.24", "18 0.05", "19 -0.11", "2 -0.57", "20 0.33", "21 0.05", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 -0.15", "27 0.28", "28 0.28", "29 0.45", "3 -0.36", "4 -0.36", "48 0.37", "5 -0.96", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.73", "7 -0.57", "8 0.5", "9 0.5" } }, { 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 { 11, 10, 0 } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "3 8 12 13 hydrophobe", "3 9 14 15 hydrophobe", "5 1 7 18 19 20 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 28, 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 2 } }