PC-Compounds ::= { { id { id cid 72676363 }, 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, 61, 62, 63, 64, 65, 66 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 13, 47, 14, 18, 32, 35, 8, 10, 14, 11, 15, 18, 18, 28, 50, 9, 11, 36, 10, 12, 37, 13, 38, 39, 40, 16, 17, 41, 42, 15, 43, 44, 19, 45, 20, 46, 21, 48, 21, 49, 27, 23, 24, 29, 51, 25, 52, 53, 26, 54, 55, 26, 56, 57, 58, 59, 29, 30, 31, 32, 60, 33, 61, 34, 34, 62, 63, 64, 65, 66 }, order { single, single, double, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 36, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 12, below 37, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 13, below 38, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 17103, 10, -4 }, { -26522, 10, -4 }, { -31883, 10, -4 }, { -54937, 10, -4 }, { -10578, 10, -4 }, { -28829, 10, -4 }, { -49411, 10, -4 }, { -6047, 10, -4 }, { 7158, 10, -4 }, { 2674, 10, -4 }, { -1556, 10, -3 }, { 20957, 10, -4 }, { 359, 10, -3 }, { -23351, 10, -4 }, { -33852, 10, -4 }, { 30265, 10, -4 }, { 23758, 10, -4 }, { -36458, 10, -4 }, { 42375, 10, -4 }, { 35867, 10, -4 }, { 45177, 10, -4 }, { 80786, 10, -4 }, { 83917, 10, -4 }, { 80207, 10, -4 }, { 76133, 10, -4 }, { 73721, 10, -4 }, { 5758, 10, -3 }, { -57283, 10, -4 }, { 68005, 10, -4 }, { -52176, 10, -4 }, { -70125, 10, -4 }, { -59911, 10, -4 }, { -77859, 10, -4 }, { -72752, 10, -4 }, { -4174, 10, -3 }, { -5072, 10, -4 }, { 6686, 10, -4 }, { 642, 10, -3 }, { -12531, 10, -4 }, { -16169, 10, -4 }, { 272, 10, -4 }, { -2401, 10, -4 }, { -40529, 10, -4 }, { -39607, 10, -4 }, { 28186, 10, -4 }, { 16628, 10, -4 }, { 17408, 10, -4 }, { 49529, 10, -4 }, { 37906, 10, -4 }, { -53657, 10, -4 }, { 88769, 10, -4 }, { 81344, 10, -4 }, { 9465, 10, -3 }, { 74745, 10, -4 }, { 90402, 10, -4 }, { 66539, 10, -4 }, { 81658, 10, -4 }, { 77925, 10, -4 }, { 62952, 10, -4 }, { -4211, 10, -3 }, { -74222, 10, -4 }, { -87858, 10, -4 }, { -78825, 10, -4 }, { -39452, 10, -4 }, { -41108, 10, -4 }, { -34298, 10, -4 } }, y { { 53109, 10, -4 }, { 43573, 10, -4 }, { -8969, 10, -4 }, { -4666, 10, -3 }, { 28648, 10, -4 }, { 12029, 10, -4 }, { 719, 10, -4 }, { 16537, 10, -4 }, { 24304, 10, -4 }, { 34207, 10, -4 }, { 13376, 10, -4 }, { 1659, 10, -3 }, { 48947, 10, -4 }, { 33092, 10, -4 }, { 23503, 10, -4 }, { 16699, 10, -4 }, { 9707, 10, -4 }, { 391, 10, -4 }, { 9924, 10, -4 }, { 2932, 10, -4 }, { 3042, 10, -4 }, { -16895, 10, -4 }, { -25458, 10, -4 }, { -27241, 10, -4 }, { -38431, 10, -4 }, { -39559, 10, -4 }, { -3903, 10, -4 }, { -10252, 10, -4 }, { -9742, 10, -4 }, { -23211, 10, -4 }, { -8094, 10, -4 }, { -34012, 10, -4 }, { -18895, 10, -4 }, { -31854, 10, -4 }, { -4815, 10, -3 }, { 8292, 10, -4 }, { 29136, 10, -4 }, { 31928, 10, -4 }, { 4238, 10, -4 }, { 21438, 10, -4 }, { 511, 10, -2 }, { 54906, 10, -4 }, { 29174, 10, -4 }, { 19759, 10, -4 }, { 22027, 10, -4 }, { 9514, 10, -4 }, { 6259, 10, -3 }, { 101, 10, -2 }, { -2391, 10, -4 }, { 9829, 10, -4 }, { -9616, 10, -4 }, { -20662, 10, -4 }, { -27734, 10, -4 }, { -23833, 10, -4 }, { -29793, 10, -4 }, { -38048, 10, -4 }, { -47047, 10, -4 }, { -48794, 10, -4 }, { -39681, 10, -4 }, { -24739, 10, -4 }, { 1954, 10, -4 }, { -17216, 10, -4 }, { -40228, 10, -4 }, { -58859, 10, -4 }, { -44836, 10, -4 }, { -4329, 10, -3 } }, z { { -4259, 10, -4 }, { -11575, 10, -4 }, { 16641, 10, -4 }, { -2257, 10, -4 }, { -4331, 10, -4 }, { 7302, 10, -4 }, { 4816, 10, -4 }, { 2177, 10, -4 }, { 5081, 10, -4 }, { -6212, 10, -4 }, { 13489, 10, -4 }, { 3455, 10, -4 }, { -2859, 10, -4 }, { -6004, 10, -4 }, { -54, 10, -3 }, { 13843, 10, -4 }, { -835, 10, -3 }, { 10048, 10, -4 }, { 12426, 10, -4 }, { -9766, 10, -4 }, { 621, 10, -4 }, { -3522, 10, -4 }, { 8716, 10, -4 }, { -14725, 10, -4 }, { 6607, 10, -4 }, { -8442, 10, -4 }, { -828, 10, -4 }, { 507, 10, -4 }, { -2044, 10, -4 }, { 1257, 10, -4 }, { -4494, 10, -4 }, { -2994, 10, -4 }, { -8745, 10, -4 }, { -7997, 10, -4 }, { 2958, 10, -4 }, { -5004, 10, -4 }, { 14987, 10, -4 }, { -16267, 10, -4 }, { 18674, 10, -4 }, { 20895, 10, -4 }, { 7353, 10, -4 }, { -9815, 10, -4 }, { 6039, 10, -4 }, { -9069, 10, -4 }, { 2308, 10, -3 }, { -16541, 10, -4 }, { -2122, 10, -4 }, { 20614, 10, -4 }, { -19027, 10, -4 }, { 3342, 10, -4 }, { -5338, 10, -4 }, { 18219, 10, -4 }, { 8942, 10, -4 }, { -23584, 10, -4 }, { -17883, 10, -4 }, { 11896, 10, -4 }, { 10495, 10, -4 }, { -12554, 10, -4 }, { -10485, 10, -4 }, { 4811, 10, -4 }, { -5134, 10, -4 }, { -1264, 10, -3 }, { -11323, 10, -4 }, { 29, 10, -2 }, { 1338, 10, -3 }, { -3444, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454F40B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1030495, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 56117, 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 { "10100884 174 18334292064042485818", "11135609 201 9871476396242351057", "11393246 34 18412826858780878472", "117089 54 18411704292054000846", "11761917 116 18412270558307659670", "11963148 33 18190459356039469130", "12013929 94 18343022186804110082", "12124843 1 17822288041669684799", "12342043 65 18201711864837025648", "12539747 164 18268434542447069657", "12645989 146 18410298016343932474", "13248334 5 18050287260741087792", "1361 4 18411420627107894018", "13782708 43 18342459202047598592", "13947947 140 18272661125205009738", "14068700 675 18413111684217845249", "14344974 204 18413672396335114862", "14359421 15 18113329799976038571", "14931854 50 17458343026706413690", "15152005 304 18340216257866829230", "15152005 77 18060697286782751751", "15274700 232 18340212895039247054", "15448158 6 18411131450579543026", "15510800 12 18272931605033287606", "15705408 1 17385731322270281764", "16126227 98 9439401333002036079", "16990366 60 18412541016492360554", "19301676 85 18262238931895284203", "20771845 35 18342449379057453928", "20775438 99 17757267454654978162", "208703 8 18411130351147478166", "21307412 95 18336819798029378357", "21585483 132 18115298961694520802", "21867126 195 18343580734031412054", "23569914 152 18054480747762583335", "24983565 74 17973155133527303818", "255183 451 18408886261132671708", "32027 91 18339643472716614657", "3504750 166 18343025476300952233", "5718773 13 18413388731014169010", "7970288 3 18410292536008036195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68186, 10, -2 }, { 2574, 10, -2 }, { 757, 10, -2 }, { 117, 10, -2 }, { 2222, 10, -2 }, { 75, 10, -2 }, { 14, 10, -2 }, { -4466, 10, -2 }, { -39, 10, -1 }, { -315, 10, -2 }, { -165, 10, -2 }, { 58, 10, -2 }, { 2, 10, -2 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1461829, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3731, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 126, 33, 113, 183, 48, 185, 104, 94, 121, 139, 96, 67, 58, 161, 134, 32, 30, 187, 99, 111, 191, 130, 115, 89, 25, 176, 45, 70, 77, 5, 60, 190, 110, 72, 188, 146, 156, 46, 180, 66, 37, 124, 101, 135, 167, 133, 122, 144, 20, 107, 10, 80, 54, 119, 18, 63, 158, 194, 44, 108, 120, 88, 91, 153, 177, 61, 175, 56, 85, 26, 11, 73, 4, 118, 140, 15, 136, 39, 98, 182, 81, 116, 65, 184, 138, 186, 68, 27, 19, 173, 166, 125, 28, 100, 163, 170, 103, 69, 142, 9, 150, 90, 128, 95, 93, 29, 160, 102, 117, 92, 192, 13, 172, 40, 86, 106, 151, 83, 17, 181, 148, 178, 143, 82, 97, 168, 16, 137, 141, 193, 109, 159, 147, 52, 50, 171, 112, 145, 155, 34, 35, 23, 105, 123, 132, 71, 79, 14, 12, 41, 53, 36, 7, 87, 149, 78, 51, 49, 55, 2, 154, 189, 129, 64, 179, 76, 157, 43, 57, 174, 3, 8, 162, 152, 22, 31, 38, 114, 164, 42, 24, 131, 84, 75, 62, 74, 47, 165, 21, 59, 6, 169, 127 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "41", "1 -0.68", "10 0.22", "11 0.3", "12 -0.11", "13 0.28", "14 0.57", "15 0.36", "16 -0.15", "17 -0.15", "18 0.69", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.07", "22 0.2", "27 -0.07", "28 0.12", "29 -0.2", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 -0.15", "34 -0.15", "35 0.28", "4 -0.36", "45 0.15", "46 0.15", "47 0.4", "48 0.15", "49 0.15", "5 -0.51", "50 0.37", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.55", "8 0.22", "9 0.11" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "4 5 8 9 10 rings", "5 22 23 24 25 26 rings", "6 12 16 17 19 20 21 rings", "6 28 30 31 32 33 34 rings", "6 5 6 8 11 14 15 rings" } } }, count { heavy-atom 35, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }