PC-Compounds ::= { { id { id cid 70789348 }, 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 }, element { s, s, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 5, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 22, 23, 24, 26, 26, 26, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 6, 7, 9, 14, 27, 30, 25, 25, 25, 21, 12, 36, 21, 27, 44, 27, 28, 13, 15, 17, 21, 19, 20, 16, 37, 18, 25, 18, 38, 39, 23, 40, 24, 41, 23, 24, 26, 42, 43, 45, 46, 47, 29, 30, 31, 32, 48, 33, 49, 34, 50, 35, 51, 35, 52, 53 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 20266, 10, -4 }, { -24663, 10, -4 }, { 61627, 10, -4 }, { 64062, 10, -4 }, { 63875, 10, -4 }, { 11219, 10, -4 }, { 34402, 10, -4 }, { -4617, 10, -4 }, { 1808, 10, -3 }, { -641, 10, -3 }, { -29465, 10, -4 }, { 23576, 10, -4 }, { 15291, 10, -4 }, { 14233, 10, -4 }, { 37436, 10, -4 }, { 4301, 10, -3 }, { 20865, 10, -4 }, { 34725, 10, -4 }, { 22956, 10, -4 }, { 764, 10, -4 }, { 487, 10, -4 }, { 4738, 10, -4 }, { 18209, 10, -4 }, { -3984, 10, -4 }, { 57827, 10, -4 }, { -335, 10, -4 }, { -19859, 10, -4 }, { -41568, 10, -4 }, { -5394, 10, -3 }, { -40981, 10, -4 }, { -65721, 10, -4 }, { -5418, 10, -3 }, { -77743, 10, -4 }, { -662, 10, -2 }, { -77982, 10, -4 }, { 9071, 10, -4 }, { 43996, 10, -4 }, { 14539, 10, -4 }, { 38865, 10, -4 }, { 33487, 10, -4 }, { -6222, 10, -4 }, { 25082, 10, -4 }, { -145, 10, -2 }, { -783, 10, -4 }, { 5449, 10, -4 }, { -10835, 10, -4 }, { 462, 10, -4 }, { -48895, 10, -4 }, { -65911, 10, -4 }, { -45136, 10, -4 }, { -86912, 10, -4 }, { -66391, 10, -4 }, { -8734, 10, -3 } }, y { { 12011, 10, -4 }, { 7764, 10, -4 }, { -19709, 10, -4 }, { -22932, 10, -4 }, { -2751, 10, -4 }, { 15386, 10, -4 }, { 15018, 10, -4 }, { -19602, 10, -4 }, { -4556, 10, -4 }, { -5063, 10, -4 }, { -7459, 10, -4 }, { -9345, 10, -4 }, { -13519, 10, -4 }, { 20218, 10, -4 }, { -9807, 10, -4 }, { -14442, 10, -4 }, { -18155, 10, -4 }, { -18617, 10, -4 }, { 23179, 10, -4 }, { 23719, 10, -4 }, { -13145, 10, -4 }, { 3314, 10, -3 }, { 2964, 10, -3 }, { 30179, 10, -4 }, { -14939, 10, -4 }, { 40055, 10, -4 }, { -2687, 10, -4 }, { -2549, 10, -4 }, { -6064, 10, -4 }, { 5857, 10, -4 }, { -6591, 10, -4 }, { -8954, 10, -4 }, { -10009, 10, -4 }, { -12372, 10, -4 }, { -12899, 10, -4 }, { -8713, 10, -4 }, { -676, 10, -3 }, { -2148, 10, -3 }, { -22267, 10, -4 }, { 2057, 10, -3 }, { 21432, 10, -4 }, { 31897, 10, -4 }, { 32856, 10, -4 }, { -198, 10, -4 }, { 49157, 10, -4 }, { 42988, 10, -4 }, { 33444, 10, -4 }, { 11022, 10, -4 }, { -4583, 10, -4 }, { -8563, 10, -4 }, { -10461, 10, -4 }, { -14614, 10, -4 }, { -15567, 10, -4 } }, z { { -25241, 10, -4 }, { 23479, 10, -4 }, { 18444, 10, -4 }, { -2921, 10, -4 }, { 5021, 10, -4 }, { -36072, 10, -4 }, { -26462, 10, -4 }, { -8761, 10, -4 }, { -211, 10, -2 }, { 9709, 10, -4 }, { 3145, 10, -4 }, { -8792, 10, -4 }, { 1624, 10, -4 }, { -10765, 10, -4 }, { -7291, 10, -4 }, { 4625, 10, -4 }, { 1354, 10, -3 }, { 15042, 10, -4 }, { -29, 10, -3 }, { -9826, 10, -4 }, { 331, 10, -4 }, { 12063, 10, -4 }, { 11124, 10, -4 }, { 1588, 10, -4 }, { 6233, 10, -4 }, { 24265, 10, -4 }, { 10744, 10, -4 }, { 7639, 10, -4 }, { 1253, 10, -4 }, { 18558, 10, -4 }, { 8701, 10, -4 }, { -12391, 10, -4 }, { 2507, 10, -4 }, { -18586, 10, -4 }, { -11137, 10, -4 }, { -23791, 10, -4 }, { -15405, 10, -4 }, { 21731, 10, -4 }, { 244, 10, -2 }, { -802, 10, -4 }, { -17823, 10, -4 }, { 19234, 10, -4 }, { 2163, 10, -4 }, { 1665, 10, -3 }, { 26162, 10, -4 }, { 23227, 10, -4 }, { 32955, 10, -4 }, { 2381, 10, -3 }, { 19382, 10, -4 }, { -18416, 10, -4 }, { 8311, 10, -4 }, { -29211, 10, -4 }, { -1596, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043828E400000001" }, { 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 { 792207, 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 { 45691, 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 { "10369192 42 14189281682264072394", "11456790 92 18334305241085643313", "11720765 8 17676490578795985996", "12156800 1 16445842291077363812", "12166972 35 18260548913670981005", "13782708 43 16443930356584166331", "13835254 42 18128818551840956040", "14040221 8 18336539440613940253", "14068700 675 18334856070161430024", "15001296 14 17702103771870291829", "15183329 4 15357693055402024947", "15849732 13 18411134732014211310", "18336668 15 18261678090516954072", "18365409 1 17755015294571579429", "18681886 176 18130497604923516011", "19026451 147 18130791187291084441", "2132832 1 18260838054996029789", "23559900 14 16732704973954097195", "249057 3 18186801405043776483", "25019877 29 16630520726496517998", "3004659 81 17417543518255995685", "3380486 77 17677632903227194106", "392239 28 18268996384799510976", "4066623 53 17967808349813676245", "4112364 45 15338542951026498112", "4149490 64 18198057174845208259", "4394409 98 18272081657677312671", "513532 50 17632304531006974172", "6086070 43 18198071476220906379", "7471813 234 18410296878188233065" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67361, 10, -2 }, { 1627, 10, -2 }, { 359, 10, -2 }, { 256, 10, -2 }, { 2298, 10, -2 }, { 411, 10, -2 }, { 156, 10, -2 }, { -144, 10, -1 }, { 1, 10, -2 }, { -343, 10, -2 }, { -131, 10, -2 }, { -102, 10, -2 }, { 1, 10, 0 }, { -274, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1450685, 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 { 3753, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 96, 100, 64, 103, 82, 34, 135, 142, 95, 101, 126, 59, 57, 29, 123, 39, 138, 111, 71, 143, 42, 63, 66, 61, 109, 28, 141, 44, 52, 43, 133, 79, 90, 32, 20, 47, 88, 36, 110, 93, 69, 124, 132, 83, 122, 137, 13, 117, 9, 35, 94, 106, 11, 46, 127, 73, 130, 30, 112, 121, 49, 140, 70, 107, 86, 81, 4, 134, 114, 84, 105, 25, 87, 136, 119, 80, 54, 129, 104, 38, 91, 115, 51, 27, 45, 55, 74, 108, 125, 40, 113, 85, 139, 60, 24, 56, 72, 116, 97, 19, 33, 144, 3, 102, 31, 131, 118, 6, 41, 92, 14, 65, 77, 98, 58, 62, 76, 2, 67, 128, 68, 120, 99, 22, 8, 53, 26, 50, 5, 16, 89, 23, 48, 37, 15, 75, 12, 10, 7, 21, 78, 18, 17 } } } } }, 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 { "50", "1 1.45", "10 -0.49", "11 -0.57", "12 0.2", "13 0.09", "14 -0.01", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.54", "22 -0.14", "23 -0.15", "24 -0.15", "25 1.16", "26 0.14", "27 0.44", "28 0.17", "29 0.05", "3 -0.34", "30 -0.11", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.42", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.65", "7 -0.65", "8 -0.57", "9 -0.76" } }, { 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 { "9", "1 10 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 2 11 27 28 30 rings", "6 12 13 15 16 17 18 rings", "6 14 19 20 22 23 24 rings", "6 29 31 32 33 34 35 rings" } } }, count { heavy-atom 35, 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 14 } } }