PC-Compounds ::= { { id { id cid 53299913 }, 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 { f, f, f, 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, c, c, 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, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38 }, aid2 { 25, 25, 25, 14, 18, 11, 13, 39, 14, 16, 42, 13, 46, 47, 10, 11, 12, 13, 14, 18, 15, 20, 22, 25, 17, 40, 41, 19, 23, 24, 21, 28, 26, 43, 29, 31, 27, 44, 30, 45, 33, 34, 27, 48, 50, 32, 49, 30, 51, 52, 35, 53, 35, 54, 36, 55, 37, 56, 57, 38, 58, 38, 59, 60 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, 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, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -2959, 10, -4 }, { -4191, 10, -4 }, { -20792, 10, -4 }, { 8411, 10, -4 }, { -31641, 10, -4 }, { -28524, 10, -4 }, { 175, 10, -2 }, { -19644, 10, -4 }, { 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{ -2078, 10, -4 }, { -2376, 10, -3 }, { -11519, 10, -4 }, { 32763, 10, -4 }, { -194, 10, -3 }, { 23114, 10, -4 }, { 2039, 10, -3 }, { 42029, 10, -4 }, { 10024, 10, -4 }, { 21918, 10, -4 }, { 11034, 10, -4 }, { -1393, 10, -4 }, { 29832, 10, -4 }, { 25625, 10, -4 }, { -12179, 10, -4 }, { 22868, 10, -4 }, { 11746, 10, -4 }, { 1705, 10, -4 }, { -524, 10, -4 }, { -1567, 10, -4 }, { -10635, 10, -4 }, { -23141, 10, -4 }, { 14013, 10, -4 }, { -4345, 10, -4 }, { -12356, 10, -4 }, { -12529, 10, -4 }, { -23316, 10, -4 }, { -298, 10, -3 }, { -8179, 10, -4 }, { 4071, 10, -4 }, { -22904, 10, -4 }, { -15229, 10, -4 }, { -13382, 10, -4 }, { -918, 10, -4 }, { -25172, 10, -4 }, { -18992, 10, -4 }, { -6527, 10, -4 }, { -15565, 10, -4 }, { 26605, 10, -4 }, { 32304, 10, -4 }, { 248, 10, -2 }, { 15804, 10, -4 }, { 6742, 10, -4 }, { -31656, 10, -4 }, { 23475, 10, -4 }, { 46516, 10, -4 }, { 47327, 10, -4 }, { -1266, 10, -3 }, { 4409, 10, -4 }, { -3184, 10, -3 }, { -15808, 10, -4 }, { 5837, 10, -4 }, { -30822, 10, -4 }, { -17011, 10, -4 }, { -16236, 10, -4 }, { 5913, 10, -4 }, { -3471, 10, -3 }, { -26032, 10, -4 }, { -3896, 10, -4 }, { -19941, 10, -4 } }, z { { 21614, 10, -4 }, { 20547, 10, -4 }, { 13663, 10, -4 }, { 16112, 10, -4 }, { -24901, 10, -4 }, { -1879, 10, -4 }, { -1275, 10, -4 }, { 8872, 10, -4 }, { -4698, 10, -4 }, { 1786, 10, -4 }, { -6848, 10, -4 }, { -8642, 10, -4 }, { 3403, 10, -4 }, { 6213, 10, -4 }, { 4, 10, -4 }, { 1899, 10, -4 }, { -2672, 10, -4 }, { -1304, 10, -3 }, { 4127, 10, -4 }, { -21347, 10, -4 }, { -698, 10, -4 }, { -4055, 10, -4 }, { -14065, 10, -4 }, { -5937, 10, -4 }, { 13696, 10, -4 }, { -25406, 10, -4 }, { -1676, 10, -3 }, { 15608, 10, -4 }, { -12179, 10, -4 }, { -18808, 10, -4 }, { 6101, 10, -4 }, { 22238, 10, -4 }, { -12605, 10, -4 }, { 7317, 10, -4 }, { 17493, 10, -4 }, { -6019, 10, -4 }, { 13905, 10, -4 }, { 7236, 10, -4 }, { -2105, 10, -4 }, { -3032, 10, -4 }, { 12619, 10, -4 }, { -1008, 10, -3 }, { -28235, 10, -4 }, { 2497, 10, -4 }, { -19391, 10, -4 }, { 9255, 10, -4 }, { 1289, 10, -3 }, { -35292, 10, -4 }, { 19742, 10, -4 }, { -19913, 10, -4 }, { -16069, 10, -4 }, { -27683, 10, -4 }, { 2568, 10, -4 }, { 31093, 10, -4 }, { -22925, 10, -4 }, { 12972, 10, -4 }, { 22652, 10, -4 }, { -11206, 10, -4 }, { 2424, 10, -3 }, { 12368, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D4AC900000001" }, { 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 { 1020273, 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 { 61004, 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 { "10076449 9 18131079242711704012", "10290309 65 14013638616838042850", "11578080 2 17533489037649565429", "117089 54 18196095439342016830", "11991303 11 17971747771401759405", "12107698 1 18411138026786143042", "12166972 35 17894353263094439030", "12422481 6 17632858607763216293", "12788726 201 18412548686834771008", "13533116 47 18187082862628978190", "13782708 43 17821719525169674179", "14787075 74 18260828198335982387", "14840074 17 18131354141465672223", "14856354 85 18271810155235264503", "14955137 171 17632296813161304825", "15927050 60 17552634064392242236", "16114785 44 16465023679746567601", "17349148 13 18260553294395406471", "19309040 13 13972530643265733898", "19315092 285 17168689835559079802", "19319366 153 18261669402662907252", "20511986 3 9583219636180588118", "20764821 26 18051152301850798490", "3383291 50 18409445895529459754", "34797466 226 16081366388597782613", "392239 28 18336834070030973539", "404807 14 16664564737392109842", "6669772 16 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Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 55, 106, 80, 87, 73, 64, 116, 180, 16, 126, 150, 57, 145, 178, 27, 111, 39, 48, 137, 156, 173, 129, 114, 155, 121, 5, 172, 120, 132, 149, 115, 123, 9, 146, 70, 163, 167, 46, 128, 77, 52, 102, 119, 142, 12, 176, 69, 100, 147, 56, 40, 131, 134, 66, 130, 43, 151, 105, 157, 89, 168, 72, 117, 97, 78, 152, 143, 113, 166, 154, 104, 124, 20, 140, 3, 112, 103, 86, 148, 74, 175, 118, 96, 21, 29, 67, 42, 169, 54, 31, 162, 49, 161, 139, 107, 10, 181, 23, 17, 171, 127, 34, 7, 160, 28, 14, 45, 153, 63, 122, 62, 47, 37, 135, 179, 4, 79, 30, 144, 133, 8, 177, 138, 95, 94, 22, 75, 110, 90, 51, 88, 26, 71, 158, 60, 11, 82, 159, 25, 6, 18, 170, 108, 76, 84, 13, 68, 101, 61, 32, 93, 91, 41, 24, 65, 98, 36, 59, 109, 83, 53, 19, 2, 81, 136, 164, 174, 50, 141, 92, 33, 99, 125, 35, 165, 58, 38, 85, 15 } } } } }, 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 { "56", "1 -0.34", "10 -0.09", "11 -0.24", "12 0.05", "13 -0.07", "14 0.72", "15 -0.14", "16 0.44", "17 -0.14", "18 0.57", "2 -0.34", "20 -0.15", "22 -0.15", "23 -0.15", "24 0.09", "25 1.16", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.27", "4 -0.57", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "47 0.4", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.03", "60 0.15", "7 -0.73", "8 -0.88", "9 -0.05" } }, { 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 { "12", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "1 8 cation", "1 8 donor", "5 6 9 10 11 13 rings", "6 12 15 20 22 26 27 rings", "6 17 19 21 23 29 30 rings", "6 19 21 28 31 32 35 rings", "6 24 33 34 36 37 38 rings" } } }, count { heavy-atom 38, 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 21 } } }