PC-Compounds ::= { { id { id cid 60167883 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 12, 16, 46, 8, 12, 8, 15, 31, 33, 6, 9, 10, 35, 7, 11, 8, 14, 36, 37, 38, 39, 40, 41, 18, 42, 13, 15, 20, 19, 43, 21, 17, 44, 45, 23, 24, 19, 47, 48, 27, 49, 28, 50, 25, 26, 29, 25, 51, 26, 52, 53, 54, 28, 55, 56, 30, 31, 32, 57, 58, 33, 59, 34, 60, 61, 62 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, double, 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, 58, 59, 60, 61, 62 }, conformers { { x { { -17289, 10, -4 }, { -18899, 10, -4 }, { -37338, 10, -4 }, { 64652, 10, -4 }, { -7129, 10, -4 }, { -11496, 10, -4 }, { -20461, 10, -4 }, { -25851, 10, -4 }, { 8019, 10, -4 }, { -11268, 10, -4 }, { -6402, 10, -4 }, { -24274, 10, -4 }, { -36068, 10, -4 }, { -24331, 10, -4 }, { -42432, 10, -4 }, { -7803, 10, -4 }, { 5533, 10, -4 }, { -10274, 10, -4 }, { -19239, 10, -4 }, { -41486, 10, -4 }, { -54263, 10, -4 }, { 30274, 10, -4 }, { 11351, 10, -4 }, { 12086, 10, -4 }, { 23721, 10, -4 }, { 24457, 10, -4 }, { -53321, 10, -4 }, { -59714, 10, -4 }, { 43109, 10, -4 }, { 46409, 10, -4 }, { 52496, 10, -4 }, { 5882, 10, -3 }, { 67505, 10, -4 }, { 80903, 10, -4 }, { -11831, 10, -4 }, { 13872, 10, -4 }, { 1106, 10, -3 }, { 10747, 10, -4 }, { -6245, 10, -4 }, { -8735, 10, -4 }, { -22077, 10, -4 }, { 593, 10, -4 }, { -31306, 10, -4 }, { -11475, 10, -4 }, { -648, 10, -3 }, { -17155, 10, -4 }, { -6309, 10, -4 }, { -22251, 10, -4 }, { -36817, 10, -4 }, { -59462, 10, -4 }, { 6378, 10, -4 }, { 7681, 10, -4 }, { 27997, 10, -4 }, { 29082, 10, -4 }, { -57551, 10, -4 }, { -6896, 10, -3 }, { 39516, 10, -4 }, { 50893, 10, -4 }, { 61488, 10, -4 }, { 79801, 10, -4 }, { 86633, 10, -4 }, { 86656, 10, -4 } }, y { { 25996, 10, -4 }, { 2582, 10, -4 }, { -7666, 10, -4 }, { 1267, 10, -3 }, { -20626, 10, -4 }, { -2718, 10, -3 }, { -20973, 10, -4 }, { -7949, 10, -4 }, { -17919, 10, -4 }, { -28669, 10, -4 }, { -39797, 10, -4 }, { 14569, 10, -4 }, { 16235, 10, -4 }, { -27382, 10, -4 }, { 4465, 10, -4 }, { 25436, 10, -4 }, { 20691, 10, -4 }, { -46208, 10, -4 }, { -4, 10, 0 }, { 28866, 10, -4 }, { 5731, 10, -4 }, { 11885, 10, -4 }, { 9205, 10, -4 }, { 27774, 10, -4 }, { 4803, 10, -4 }, { 23371, 10, -4 }, { 29837, 10, -4 }, { 18255, 10, -4 }, { 7319, 10, -4 }, { -6188, 10, -4 }, { 16265, 10, -4 }, { -10277, 10, -4 }, { -544, 10, -4 }, { -4576, 10, -4 }, { -10812, 10, -4 }, { -27175, 10, -4 }, { -12041, 10, -4 }, { -12259, 10, -4 }, { -38389, 10, -4 }, { -23172, 10, -4 }, { -30461, 10, -4 }, { -44851, 10, -4 }, { -22686, 10, -4 }, { 19202, 10, -4 }, { 35477, 10, -4 }, { 34111, 10, -4 }, { -56032, 10, -4 }, { -44991, 10, -4 }, { 38114, 10, -4 }, { -3181, 10, -4 }, { 3613, 10, -4 }, { 36742, 10, -4 }, { -404, 10, -3 }, { 29046, 10, -4 }, { 39571, 10, -4 }, { 18924, 10, -4 }, { -1387, 10, -3 }, { 26999, 10, -4 }, { -20792, 10, -4 }, { -11322, 10, -4 }, { 4151, 10, -4 }, { -9624, 10, -4 } }, z { { 933, 10, -3 }, { 7648, 10, -4 }, { -4001, 10, -4 }, { -8973, 10, -4 }, { -15423, 10, -4 }, { -2713, 10, -4 }, { 5985, 10, -4 }, { 3056, 10, -4 }, { -15707, 10, -4 }, { -27875, 10, -4 }, { 358, 10, -4 }, { 4701, 10, -4 }, { -2503, 10, -4 }, { 17753, 10, -4 }, { -677, 10, -3 }, { 1997, 10, -3 }, { 14899, 10, -4 }, { 12125, 10, -4 }, { 20823, 10, -4 }, { -5456, 10, -4 }, { -14009, 10, -4 }, { 5488, 10, -4 }, { 20267, 10, -4 }, { 4827, 10, -4 }, { 15561, 10, -4 }, { 122, 10, -4 }, { -12707, 10, -4 }, { -16987, 10, -4 }, { 607, 10, -4 }, { 668, 10, -4 }, { -4273, 10, -4 }, { -4086, 10, -4 }, { -8757, 10, -4 }, { -13946, 10, -4 }, { -16628, 10, -4 }, { -15723, 10, -4 }, { -6988, 10, -4 }, { -24681, 10, -4 }, { -28367, 10, -4 }, { -37007, 10, -4 }, { -2793, 10, -3 }, { -6242, 10, -4 }, { 24651, 10, -4 }, { 28219, 10, -4 }, { 24185, 10, -4 }, { 3256, 10, -4 }, { 14518, 10, -4 }, { 29986, 10, -4 }, { -2197, 10, -4 }, { -17474, 10, -4 }, { 28148, 10, -4 }, { 55, 10, -3 }, { 20206, 10, -4 }, { -7909, 10, -4 }, { -14992, 10, -4 }, { -22648, 10, -4 }, { 406, 10, -3 }, { -4443, 10, -4 }, { -4151, 10, -4 }, { -22496, 10, -4 }, { -17249, 10, -4 }, { -612, 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 "039616CB00000001" }, { 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 { 1221435, 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 { 5092, 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 { "10391435 84 18341894135050022064", "10653451 467 18193853746076886035", "10764073 3 18052845777749998131", "107951 10 18334292059277350603", "11200772 48 18259990370696942632", "11513181 2 17129315156032502886", "11578080 2 17536291667551647725", "11763715 3 17473270254374707638", "11991303 11 18333730230088763199", "13257819 37 18261385651147690905", "13690498 29 18118131500471809770", "13785724 45 17396990527613318539", "13941206 138 18261954055166642939", "14040222 220 18196948870928300062", "14251757 5 18409732893553882024", "14279260 333 18335426756179756914", "14931854 50 18271520884264761124", "15183329 4 18335417920450645404", "16067689 391 16983257131327462494", "17627616 140 18192714432232290458", "18603816 31 17988066838844010030", "19319366 153 17096073693756416832", "19958102 18 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-2 }, { 492, 10, -2 }, { 5, 10, -2 }, { -794, 10, -2 }, { 932, 10, -2 }, { -54, 10, -1 }, { -142, 10, -2 }, { -91, 10, -2 }, { 9, 10, -1 }, { 224, 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 { 1507765, 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 { 3595, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 86, 90, 109, 119, 22, 133, 51, 59, 111, 105, 77, 128, 113, 31, 21, 118, 27, 41, 123, 14, 106, 42, 120, 25, 79, 70, 50, 68, 58, 88, 76, 54, 38, 115, 67, 65, 130, 94, 112, 32, 18, 114, 62, 92, 72, 49, 80, 137, 52, 82, 29, 71, 102, 124, 91, 44, 69, 4, 66, 28, 100, 16, 63, 19, 121, 135, 55, 64, 34, 57, 53, 89, 87, 99, 33, 132, 47, 5, 11, 126, 30, 83, 24, 46, 37, 78, 127, 97, 84, 74, 9, 40, 75, 81, 108, 15, 3, 2, 110, 116, 48, 6, 134, 96, 43, 125, 36, 73, 10, 101, 7, 98, 8, 85, 61, 117, 93, 60, 95, 56, 35, 26, 39, 136, 131, 107, 13, 12, 129, 122, 45, 104, 20, 23, 17, 103 } } } } }, 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 { "44", "1 -0.87", "11 -0.15", "12 0.41", "14 -0.15", "15 0.31", "16 0.51", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.62", "30 -0.15", "31 0.16", "32 -0.15", "33 0.17", "34 0.14", "4 -0.62", "42 0.15", "43 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 0.14", "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 -0.14", "8 0.62" } }, { 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 { 6, 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 { "10", "1 1 donor", "1 4 acceptor", "3 1 2 12 cation", "3 2 3 8 cation", "3 5 9 10 hydrophobe", "6 13 15 20 21 27 28 rings", "6 17 22 23 24 25 26 rings", "6 2 3 8 12 13 15 rings", "6 4 29 30 31 32 33 rings", "6 6 7 11 14 18 19 rings" } } }, count { heavy-atom 34, 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 3 } } }