PC-Compounds ::= { { id { id cid 71500482 }, 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, 67, 68, 69, 70, 71, 72 }, element { o, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 15, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 38, 38, 38 }, aid2 { 16, 25, 14, 16, 21, 33, 36, 12, 14, 20, 21, 27, 55, 9, 10, 12, 16, 11, 39, 40, 13, 41, 42, 14, 19, 43, 17, 15, 44, 45, 18, 46, 47, 18, 48, 49, 50, 21, 51, 52, 22, 53, 54, 23, 24, 26, 29, 28, 56, 57, 58, 59, 30, 31, 33, 60, 61, 30, 62, 32, 63, 64, 34, 65, 34, 66, 35, 67, 37, 68, 37, 38, 69, 70, 71, 72 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 14, bottom 19, below 43, parity clockwise, 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, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 23187, 10, -4 }, { -8035, 10, -4 }, { 5966, 10, -4 }, { 4161, 10, -3 }, { 58887, 10, -4 }, { -14359, 10, -4 }, { 34871, 10, -4 }, { 3047, 10, -4 }, { 11185, 10, -4 }, { 3144, 10, -4 }, { 9571, 10, -4 }, { -11, 10, -1 }, { -855, 10, -4 }, { -4998, 10, -4 }, { -15335, 10, -4 }, { 10634, 10, -4 }, { -20096, 10, -4 }, { -18455, 10, -4 }, { 18762, 10, -4 }, { -28437, 10, -4 }, { 32991, 10, -4 }, { -32636, 10, -4 }, { -45811, 10, -4 }, { -22873, 10, -4 }, { 31498, 10, -4 }, { -49129, 10, -4 }, { 47511, 10, -4 }, { -26135, 10, -4 }, { -55766, 10, -4 }, { -39174, 10, -4 }, { -62303, 10, -4 }, { -68804, 10, -4 }, { 48605, 10, -4 }, { -72067, 10, -4 }, { 41191, 10, -4 }, { 58027, 10, -4 }, { 47309, 10, -4 }, { 68271, 10, -4 }, { 218, 10, -2 }, { 7614, 10, -4 }, { -3305, 10, -4 }, { 13237, 10, -4 }, { 11945, 10, -4 }, { 758, 10, -4 }, { 5818, 10, -4 }, { -22071, 10, -4 }, { -17276, 10, -4 }, { -29936, 10, -4 }, { -2804, 10, -3 }, { -11222, 10, -4 }, { 18941, 10, -4 }, { 15262, 10, -4 }, { -29895, 10, -4 }, { -34374, 10, -4 }, { 27016, 10, -4 }, { -12587, 10, -4 }, { 31975, 10, -4 }, { 27688, 10, -4 }, { 41575, 10, -4 }, { 55682, 10, -4 }, { 48214, 10, -4 }, { -1854, 10, -3 }, { -53929, 10, -4 }, { -41498, 10, -4 }, { -6508, 10, -3 }, { -76426, 10, -4 }, { -82221, 10, -4 }, { 32461, 10, -4 }, { 44258, 10, -4 }, { 78285, 10, -4 }, { 67698, 10, -4 }, { 66949, 10, -4 } }, y { { -23153, 10, -4 }, { 11983, 10, -4 }, { -11369, 10, -4 }, { -1253, 10, -4 }, { 12271, 10, -4 }, { -4527, 10, -4 }, { 19715, 10, -4 }, { -21255, 10, -4 }, { -15215, 10, -4 }, { -36632, 10, -4 }, { -137, 10, -4 }, { -15198, 10, -4 }, { -45748, 10, -4 }, { 2933, 10, -4 }, { -44458, 10, -4 }, { -17872, 10, -4 }, { -19918, 10, -4 }, { -30929, 10, -4 }, { 5842, 10, -4 }, { -63, 10, -3 }, { 7393, 10, -4 }, { 9502, 10, -4 }, { 10205, 10, -4 }, { 18307, 10, -4 }, { -20692, 10, -4 }, { 19979, 10, -4 }, { 23895, 10, -4 }, { 27919, 10, -4 }, { 1423, 10, -4 }, { 28761, 10, -4 }, { 20682, 10, -4 }, { 2265, 10, -4 }, { 20443, 10, -4 }, { 11876, 10, -4 }, { 23877, 10, -4 }, { 10467, 10, -4 }, { 17396, 10, -4 }, { 1851, 10, -4 }, { -1789, 10, -3 }, { -19513, 10, -4 }, { -38957, 10, -4 }, { -39772, 10, -4 }, { 4401, 10, -4 }, { -56125, 10, -4 }, { -44203, 10, -4 }, { -46528, 10, -4 }, { -52216, 10, -4 }, { -15425, 10, -4 }, { -31901, 10, -4 }, { -28275, 10, -4 }, { -377, 10, -4 }, { 15704, 10, -4 }, { 3916, 10, -4 }, { -9802, 10, -4 }, { 26095, 10, -4 }, { 18321, 10, -4 }, { -9983, 10, -4 }, { -26212, 10, -4 }, { -24245, 10, -4 }, { 19281, 10, -4 }, { 34751, 10, -4 }, { 34785, 10, -4 }, { -6162, 10, -4 }, { 36353, 10, -4 }, { 28117, 10, -4 }, { -4557, 10, -4 }, { 12533, 10, -4 }, { 30244, 10, -4 }, { 17744, 10, -4 }, { 5807, 10, -4 }, { -8274, 10, -4 }, { 1181, 10, -4 } }, z { { -68, 10, -2 }, { 28093, 10, -4 }, { -16712, 10, -4 }, { 24488, 10, -4 }, { -6607, 10, -4 }, { 12868, 10, -4 }, { 17066, 10, -4 }, { 5206, 10, -4 }, { 16848, 10, -4 }, { 7532, 10, -4 }, { 17437, 10, -4 }, { 4185, 10, -4 }, { -4069, 10, -4 }, { 20275, 10, -4 }, { -851, 10, -3 }, { -7458, 10, -4 }, { -4663, 10, -4 }, { -14694, 10, -4 }, { 28083, 10, -4 }, { 14433, 10, -4 }, { 23155, 10, -4 }, { 4178, 10, -4 }, { -635, 10, -4 }, { -488, 10, -4 }, { -18189, 10, -4 }, { -10318, 10, -4 }, { 11453, 10, -4 }, { -1001, 10, -3 }, { 3949, 10, -4 }, { -14902, 10, -4 }, { -15132, 10, -4 }, { -944, 10, -4 }, { -3119, 10, -4 }, { -10466, 10, -4 }, { -14185, 10, -4 }, { -20048, 10, -4 }, { -2518, 10, -3 }, { -26121, 10, -4 }, { 16231, 10, -4 }, { 26331, 10, -4 }, { 16125, 10, -4 }, { 10563, 10, -4 }, { 7729, 10, -4 }, { -872, 10, -4 }, { -12627, 10, -4 }, { -101, 10, -4 }, { -16024, 10, -4 }, { -5464, 10, -4 }, { -19977, 10, -4 }, { -2246, 10, -3 }, { 37122, 10, -4 }, { 31378, 10, -4 }, { 24318, 10, -4 }, { 1462, 10, -3 }, { 16169, 10, -4 }, { 286, 10, -3 }, { -20357, 10, -4 }, { -26829, 10, -4 }, { -15881, 10, -4 }, { 17103, 10, -4 }, { 12693, 10, -4 }, { -13637, 10, -4 }, { 11484, 10, -4 }, { -22341, 10, -4 }, { -22575, 10, -4 }, { 2711, 10, -4 }, { -14263, 10, -4 }, { -14333, 10, -4 }, { -3554, 10, -3 }, { -24163, 10, -4 }, { -22004, 10, -4 }, { -36964, 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 "044302C200000002" }, { 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 { 986248, 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 { 50781, 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 { "10906281 52 18113902616286561097", "11991303 11 18338800121260067211", "12047536 79 11746932092506500615", "12156800 1 18055630874713986469", "12522641 126 18336818689437302543", "13383661 66 15907950486846755471", "13383665 225 18263647269742964285", "13911987 19 18343310240873912491", "14739800 52 17313104129062388785", "14840074 17 18113330929984433733", "15082195 135 18047746006391112021", "15131766 46 15358263822169642804", "15163728 17 18261109660248228824", "15721738 202 12319736973580812908", "15961568 22 17749105561300597733", "15975801 100 17821723915111827540", "20775438 99 16128076924021917572", "21223535 225 17605284072300850036", "21344244 181 16988560242810153743", "23559900 14 17902505988050026591", "354706 35 16486698108068583012", "3729539 64 18130518426660689822", "4066623 53 16173103771519864069", "4112364 45 16226604045487570693", "44802255 64 18118145738773530422", "45266715 3 17346875651154529672", "508706 21 18269840989954478918", "550186 7 18040722506205749171", "613672 6 8574714624110817233", "6669772 16 17987778744574336779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74271, 10, -2 }, { 1494, 10, -2 }, { 465, 10, -2 }, { 276, 10, -2 }, { 303, 10, -2 }, { 501, 10, -2 }, { 92, 10, -2 }, { -1489, 10, -2 }, { -885, 10, -2 }, { 61, 10, -2 }, { -211, 10, -2 }, { -388, 10, -2 }, { -77, 10, -2 }, { 7, 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 { 161356, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4005, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 66, 11, 73, 56, 22, 12, 49, 42, 104, 25, 29, 67, 5, 59, 109, 38, 31, 14, 40, 53, 27, 32, 68, 95, 75, 101, 80, 76, 39, 50, 26, 93, 64, 7, 100, 71, 70, 78, 89, 98, 108, 16, 57, 99, 88, 9, 34, 65, 45, 47, 84, 91, 62, 60, 55, 63, 79, 103, 74, 81, 8, 44, 33, 97, 46, 90, 106, 4, 41, 35, 85, 17, 10, 86, 3, 30, 83, 96, 37, 82, 107, 15, 36, 20, 87, 1, 69, 48, 24, 77, 19, 51, 28, 54, 43, 72, 92, 18, 6, 52, 102, 105, 23, 13, 61, 58, 21, 94 } } } } }, 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 { "43", "1 -0.43", "11 0.06", "12 -0.03", "14 0.57", "16 0.66", "17 -0.29", "18 0.14", "19 0.06", "2 -0.57", "20 0.44", "21 0.57", "22 -0.14", "24 -0.15", "25 0.28", "27 0.48", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.04", "34 -0.15", "35 -0.15", "36 -0.04", "37 -0.15", "38 0.18", "4 -0.57", "48 0.15", "5 -0.28", "55 0.37", "56 0.15", "6 -0.47", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.73", "8 0.2" } }, { 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 { 104, 10, -1 } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 5 33 35 36 37 rings", "6 22 23 24 26 28 30 rings", "6 23 26 29 31 32 34 rings", "6 6 8 9 11 12 14 rings", "7 8 10 12 13 15 17 18 rings" } } }, count { heavy-atom 38, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }