PC-Compounds ::= { { id { id cid 60373892 }, 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 { o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 14, 20, 30, 7, 8, 11, 9, 10, 12, 14, 15, 43, 23, 25, 53, 9, 31, 32, 10, 33, 34, 35, 36, 37, 38, 13, 14, 39, 16, 17, 40, 41, 42, 18, 44, 45, 20, 46, 22, 47, 19, 48, 49, 21, 25, 24, 23, 26, 24, 50, 27, 52, 51, 28, 54, 29, 55, 29, 56, 57, 58, 59, 60 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 13, bottom 14, below 39, 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 }, conformers { { x { { -40341, 10, -4 }, { 4964, 10, -3 }, { -13266, 10, -4 }, { 1476, 10, -3 }, { -38577, 10, -4 }, { -14026, 10, -4 }, { -7623, 10, -4 }, { -3578, 10, -4 }, { 5213, 10, -4 }, { 9383, 10, -4 }, { -258, 10, -2 }, { 28352, 10, -4 }, { -31502, 10, -4 }, { -35611, 10, -4 }, { -4773, 10, -3 }, { 32268, 10, -4 }, { 37988, 10, -4 }, { -44212, 10, -4 }, { -3056, 10, -3 }, { 45817, 10, -4 }, { -18755, 10, -4 }, { 51537, 10, -4 }, { -8531, 10, -4 }, { 55452, 10, -4 }, { -27334, 10, -4 }, { -15778, 10, -4 }, { 4576, 10, -4 }, { -2713, 10, -4 }, { 7292, 10, -4 }, { 63657, 10, -4 }, { -548, 10, -3 }, { -14503, 10, -4 }, { -7296, 10, -4 }, { -1342, 10, -4 }, { 9461, 10, -4 }, { 2798, 10, -4 }, { 7528, 10, -4 }, { 16475, 10, -4 }, { -24384, 10, -4 }, { -30664, 10, -4 }, { -26608, 10, -4 }, { -42165, 10, -4 }, { -34565, 10, -4 }, { -57712, 10, -4 }, { -47923, 10, -4 }, { 25013, 10, -4 }, { 35147, 10, -4 }, { -5172, 10, -3 }, { -44766, 10, -4 }, { 59033, 10, -4 }, { -33297, 10, -4 }, { 66137, 10, -4 }, { -8957, 10, -4 }, { -23438, 10, -4 }, { 12372, 10, -4 }, { -351, 10, -4 }, { 17378, 10, -4 }, { 6488, 10, -3 }, { 68648, 10, -4 }, { 6828, 10, -3 } }, y { { -20687, 10, -4 }, { 16898, 10, -4 }, { -20594, 10, -4 }, { -15696, 10, -4 }, { -7338, 10, -4 }, { 29869, 10, -4 }, { -16197, 10, -4 }, { -29055, 10, -4 }, { -8129, 10, -4 }, { -2141, 10, -3 }, { -27822, 10, -4 }, { -12389, 10, -4 }, { -32514, 10, -4 }, { -18456, 10, -4 }, { 2987, 10, -4 }, { 767, 10, -4 }, { -22251, 10, -4 }, { 16686, 10, -4 }, { 2152, 10, -3 }, { 4062, 10, -4 }, { 21603, 10, -4 }, { -18957, 10, -4 }, { 26888, 10, -4 }, { -58, 10, -2 }, { 2666, 10, -3 }, { 17676, 10, -4 }, { 28449, 10, -4 }, { 1918, 10, -3 }, { 24486, 10, -4 }, { 19562, 10, -4 }, { -24829, 10, -4 }, { -9676, 10, -4 }, { -3223, 10, -3 }, { -38113, 10, -4 }, { -581, 10, -3 }, { 1254, 10, -4 }, { -13313, 10, -4 }, { -2832, 10, -3 }, { -36536, 10, -4 }, { -24978, 10, -4 }, { -41673, 10, -4 }, { -34879, 10, -4 }, { -6524, 10, -4 }, { 3, 10, -4 }, { 3321, 10, -4 }, { 8658, 10, -4 }, { -32586, 10, -4 }, { 23989, 10, -4 }, { 16345, 10, -4 }, { -2665, 10, -3 }, { 28319, 10, -4 }, { -3941, 10, -4 }, { 33843, 10, -4 }, { 13491, 10, -4 }, { 32573, 10, -4 }, { 16145, 10, -4 }, { 25543, 10, -4 }, { 30247, 10, -4 }, { 14155, 10, -4 }, { 17632, 10, -4 } }, z { { -18326, 10, -4 }, { -6326, 10, -4 }, { 1859, 10, -4 }, { -686, 10, -4 }, { 567, 10, -4 }, { -14429, 10, -4 }, { -10959, 10, -4 }, { 894, 10, -3 }, { -8844, 10, -4 }, { 11725, 10, -4 }, { -263, 10, -4 }, { -1053, 10, -4 }, { 13065, 10, -4 }, { -7201, 10, -4 }, { -371, 10, -3 }, { -3538, 10, -4 }, { 1067, 10, -4 }, { 2042, 10, -4 }, { -22, 10, -2 }, { -3903, 10, -4 }, { 5744, 10, -4 }, { 7, 10, -2 }, { -2164, 10, -4 }, { -1781, 10, -4 }, { -14547, 10, -4 }, { 18946, 10, -4 }, { 2487, 10, -4 }, { 23734, 10, -4 }, { 15614, 10, -4 }, { -6557, 10, -4 }, { -17407, 10, -4 }, { -1645, 10, -3 }, { 18732, 10, -4 }, { 3143, 10, -4 }, { -18688, 10, -4 }, { -3849, 10, -4 }, { 18903, 10, -4 }, { 16425, 10, -4 }, { -6798, 10, -4 }, { 20983, 10, -4 }, { 16553, 10, -4 }, { 12065, 10, -4 }, { 9857, 10, -4 }, { -328, 10, -4 }, { -14663, 10, -4 }, { -5205, 10, -4 }, { 2875, 10, -4 }, { -1222, 10, -4 }, { 1299, 10, -3 }, { 2319, 10, -4 }, { -23411, 10, -4 }, { -1932, 10, -4 }, { -22218, 10, -4 }, { 2541, 10, -3 }, { -3829, 10, -4 }, { 33898, 10, -4 }, { 19527, 10, -4 }, { -8613, 10, -4 }, { -1467, 10, -3 }, { 3183, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03993B8400000003" }, { 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 { 830655, 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 { 55916, 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 { "1100329 8 18411984637411906761", "11112241 14 16412633921708839488", "11578080 2 12974755692546946046", "11582403 64 16229972862471756181", "12156800 1 18121182503504493643", "12467345 10 18334296431495619910", "12788726 201 18337105761330926018", "13402501 40 18341610400118452341", "13583140 156 17751945557101014066", "13615921 28 17203891885833886353", "14117953 113 17040343619530828748", "14251757 5 18411698785594652171", "14363568 33 17690010345711729217", "14765038 42 18199767876865915737", "14787075 74 18342451500464569501", "14790565 3 17981332188137623529", "14931854 50 18411411813412750319", "14932702 115 18341337759721236384", "17492 54 18194104241242519277", "20905425 154 18055914540245278413", "21049683 271 17906178699640637170", "21623110 236 18341339898366945521", "23419403 2 17559939060680278504", "238918 7 17409058723782946360", "3493558 16 17969510492486360342", "392239 28 18268434529287211657", "4112364 45 13050400748651418183", "463206 1 18408610253116292776", "469060 322 18116447014561958576", "5171179 24 17916009355837122665", "70251023 43 17913186922933329543" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58572, 10, -2 }, { 1095, 10, -2 }, { 471, 10, -2 }, { 151, 10, -2 }, { 1381, 10, -2 }, { 12, 10, -2 }, { -48, 10, -2 }, { -8, 10, -2 }, { 309, 10, -2 }, { -263, 10, -2 }, { -5, 10, -1 }, { -98, 10, -2 }, { -55, 10, -2 }, { -34, 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 { 1254206, 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 { 3257, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 29, 119, 43, 32, 153, 79, 38, 99, 26, 24, 111, 121, 123, 41, 80, 30, 131, 98, 150, 27, 87, 54, 46, 37, 53, 109, 86, 100, 104, 65, 60, 114, 50, 45, 33, 69, 5, 157, 62, 20, 142, 88, 9, 96, 40, 128, 84, 149, 152, 55, 10, 101, 139, 73, 137, 36, 92, 90, 158, 56, 57, 143, 124, 76, 83, 71, 63, 72, 47, 161, 6, 35, 89, 125, 135, 21, 116, 58, 18, 85, 97, 49, 22, 7, 129, 8, 19, 113, 120, 133, 160, 146, 141, 127, 122, 61, 94, 147, 34, 17, 13, 93, 67, 156, 15, 105, 59, 12, 82, 2, 107, 154, 77, 151, 148, 44, 48, 39, 140, 42, 11, 95, 106, 115, 108, 117, 102, 132, 23, 110, 91, 31, 75, 66, 52, 144, 103, 112, 51, 134, 4, 28, 155, 159, 130, 25, 136, 74, 16, 138, 145, 81, 68, 64, 14, 1, 126, 118, 70, 78 } } } } }, 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 { "39", "1 -0.57", "10 0.37", "11 0.33", "12 0.1", "14 0.57", "15 0.3", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.18", "2 -0.36", "20 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.3", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 0.28", "4 -0.84", "43 0.37", "46 0.15", "47 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.27", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 0.03", "7 0.27", "8 0.27", "9 0.37" } }, { 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 { 92, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "1 6 cation", "1 6 donor", "5 6 19 21 23 25 rings", "6 12 16 17 20 22 24 rings", "6 21 23 26 27 28 29 rings", "6 3 4 7 8 9 10 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }