PC-Compounds ::= { { id { id cid 54683144 }, 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 }, element { s, o, 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, 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, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22, 22, 25, 25, 26, 27, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 24, 26, 18, 48, 19, 23, 28, 29, 28, 10, 16, 19, 23, 24, 49, 24, 25, 11, 12, 13, 31, 32, 14, 18, 15, 33, 34, 15, 35, 36, 37, 38, 17, 39, 40, 21, 22, 41, 20, 20, 23, 42, 43, 44, 45, 46, 47, 26, 27, 50, 28, 51, 52, 30, 53, 54, 55, 56, 57 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, double, 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, single, single, single, single, single, single, 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 }, conformers { { x { { 249, 10, -2 }, { -16455, 10, -4 }, { -13092, 10, -4 }, { 5596, 10, -4 }, { 72906, 10, -4 }, { 56252, 10, -4 }, { -34397, 10, -4 }, { 6603, 10, -4 }, { 30281, 10, -4 }, { -42296, 10, -4 }, { -57369, 10, -4 }, { -36574, 10, -4 }, { -65024, 10, -4 }, { -44818, 10, -4 }, { -59595, 10, -4 }, { -40771, 10, -4 }, { -3722, 10, -3 }, { -22017, 10, -4 }, { -20408, 10, -4 }, { -14201, 10, -4 }, { -43491, 10, -4 }, { -41781, 10, -4 }, { 426, 10, -4 }, { 20466, 10, -4 }, { 42242, 10, -4 }, { 41343, 10, -4 }, { 54721, 10, -4 }, { 61103, 10, -4 }, { 79954, 10, -4 }, { 92715, 10, -4 }, { -61025, 10, -4 }, { -60066, 10, -4 }, { -75688, 10, -4 }, { -64139, 10, -4 }, { -4393, 10, -3 }, { -40763, 10, -4 }, { -65247, 10, -4 }, { -60845, 10, -4 }, { -51608, 10, -4 }, { -36919, 10, -4 }, { -26452, 10, -4 }, { -40716, 10, -4 }, { -40063, 10, -4 }, { -54422, 10, -4 }, { -36564, 10, -4 }, { -39692, 10, -4 }, { -52551, 10, -4 }, { -6768, 10, -4 }, { 856, 10, -4 }, { 49271, 10, -4 }, { 52689, 10, -4 }, { 62073, 10, -4 }, { 82366, 10, -4 }, { 73671, 10, -4 }, { 90474, 10, -4 }, { 99026, 10, -4 }, { 98366, 10, -4 } }, y { { -557, 10, -4 }, { 28369, 10, -4 }, { -17513, 10, -4 }, { 10524, 10, -4 }, { 149, 10, -3 }, { -13558, 10, -4 }, { -8063, 10, -4 }, { 367, 10, -3 }, { 7319, 10, -4 }, { 3251, 10, -4 }, { 1834, 10, -4 }, { 15, 10, -1 }, { 15055, 10, -4 }, { 27151, 10, -4 }, { 24216, 10, -4 }, { -20762, 10, -4 }, { -31988, 10, -4 }, { 16003, 10, -4 }, { -78, 10, -2 }, { 5334, 10, -4 }, { -45314, 10, -4 }, { -28253, 10, -4 }, { 6837, 10, -4 }, { 3978, 10, -4 }, { 6247, 10, -4 }, { 2121, 10, -4 }, { 9531, 10, -4 }, { -2333, 10, -4 }, { -8792, 10, -4 }, { -2995, 10, -4 }, { -4472, 10, -4 }, { -2893, 10, -4 }, { 13142, 10, -4 }, { 19957, 10, -4 }, { 34537, 10, -4 }, { 31813, 10, -4 }, { 33601, 10, -4 }, { 19502, 10, -4 }, { -20296, 10, -4 }, { -23478, 10, -4 }, { -33787, 10, -4 }, { -53287, 10, -4 }, { -48247, 10, -4 }, { -44664, 10, -4 }, { -19394, 10, -4 }, { -36414, 10, -4 }, { -26285, 10, -4 }, { 27855, 10, -4 }, { 782, 10, -4 }, { 583, 10, -4 }, { 17217, 10, -4 }, { 13579, 10, -4 }, { -16947, 10, -4 }, { -12633, 10, -4 }, { 5296, 10, -4 }, { 1053, 10, -4 }, { -10603, 10, -4 } }, z { { 28736, 10, -4 }, { -6414, 10, -4 }, { 4083, 10, -4 }, { -12604, 10, -4 }, { -846, 10, -3 }, { -3142, 10, -4 }, { 2984, 10, -4 }, { 9904, 10, -4 }, { 471, 10, -3 }, { 472, 10, -4 }, { 1644, 10, -4 }, { -3032, 10, -4 }, { 1531, 10, -4 }, { -6775, 10, -4 }, { -9267, 10, -4 }, { 6506, 10, -4 }, { -3308, 10, -4 }, { -3604, 10, -4 }, { 2122, 10, -4 }, { -1335, 10, -4 }, { 848, 10, -4 }, { -17417, 10, -4 }, { -2098, 10, -4 }, { 12791, 10, -4 }, { 11533, 10, -4 }, { 24662, 10, -4 }, { 4365, 10, -4 }, { -2727, 10, -4 }, { -15492, 10, -4 }, { -21214, 10, -4 }, { -6552, 10, -4 }, { 11155, 10, -4 }, { -117, 10, -4 }, { 11312, 10, -4 }, { 1298, 10, -4 }, { -15841, 10, -4 }, { -948, 10, -3 }, { -19098, 10, -4 }, { 751, 10, -3 }, { 16427, 10, -4 }, { -3719, 10, -4 }, { -6129, 10, -4 }, { 10827, 10, -4 }, { 1069, 10, -4 }, { -2117, 10, -3 }, { -24424, 10, -4 }, { -17736, 10, -4 }, { -6364, 10, -4 }, { 17787, 10, -4 }, { 31846, 10, -4 }, { -3185, 10, -4 }, { 11422, 10, -4 }, { -8583, 10, -4 }, { -23605, 10, -4 }, { -28007, 10, -4 }, { -13233, 10, -4 }, { -26669, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342660800000001" }, { 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 { 551348, 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 { 4569, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17975973491208720083", "11135926 11 16008741412527115026", "11273773 42 17095251311078449460", "11273773 46 17988088782006446470", "11315621 246 18334290998151234462", "11393246 34 17917427669965728623", "11524674 6 17489582359860087327", "11545043 162 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}, { 2141, 10, -2 }, { 339, 10, -2 }, { 182, 10, -2 }, { 4388, 10, -2 }, { 348, 10, -2 }, { -8, 10, -1 }, { 156, 10, -2 }, { 1096, 10, -2 }, { -926, 10, -2 }, { 97, 10, -2 }, { 383, 10, -2 }, { 14, 10, -2 }, { 158, 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 { 1199242, 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 { 3304, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 104, 102, 64, 42, 78, 59, 49, 34, 45, 92, 15, 87, 113, 68, 97, 101, 44, 77, 65, 84, 53, 95, 25, 94, 71, 36, 82, 107, 88, 75, 33, 89, 106, 12, 90, 114, 13, 72, 58, 112, 38, 85, 43, 57, 67, 17, 47, 8, 86, 110, 54, 32, 93, 14, 74, 100, 40, 105, 108, 11, 35, 83, 18, 109, 63, 69, 51, 98, 46, 48, 96, 56, 111, 22, 80, 73, 21, 28, 16, 24, 55, 99, 41, 23, 79, 31, 19, 52, 81, 61, 62, 37, 103, 3, 26, 30, 70, 27, 4, 10, 7, 50, 66, 60, 9, 2, 29, 39, 6, 91, 5, 76 } } } } }, 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 { "27", "1 -0.08", "10 -0.03", "11 0.14", "12 -0.14", "14 0.14", "16 0.3", "18 0.08", "19 0.62", "2 -0.53", "20 0.03", "23 0.62", "24 0.44", "25 0.05", "26 -0.11", "27 0.24", "28 0.66", "29 0.28", "3 -0.57", "4 -0.57", "48 0.45", "49 0.37", "5 -0.43", "50 0.15", "6 -0.57", "7 -0.47", "8 -0.49", "9 -0.57" } }, { 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 { 98, 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 { "9", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 8 donor", "3 17 21 22 hydrophobe", "5 1 9 24 25 26 rings", "6 10 11 12 13 14 15 rings", "6 7 10 12 18 19 20 rings" } } }, count { heavy-atom 30, 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 30 } } }