PC-Compounds ::= { { id { id cid 56383856 }, 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 { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 17, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 18, 21, 15, 17, 24, 16, 26, 30, 26, 10, 11, 14, 12, 13, 15, 16, 18, 42, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 16, 40, 41, 17, 22, 20, 20, 21, 23, 26, 27, 25, 45, 28, 43, 44, 25, 29, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 31, 56, 57, 58, 59, 60 }, order { single, single, double, 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, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, 58, 59, 60 }, conformers { { x { { 33318, 10, -4 }, { -58721, 10, -4 }, { -57511, 10, -4 }, { 812, 10, -3 }, { 37032, 10, -4 }, { 59787, 10, -4 }, { -1274, 10, -3 }, { -40405, 10, -4 }, { 22368, 10, -4 }, { -22012, 10, -4 }, { -16744, 10, -4 }, { -36277, 10, -4 }, { -30966, 10, -4 }, { 964, 10, -4 }, { -5285, 10, -3 }, { 10694, 10, -4 }, { -59724, 10, -4 }, { 33797, 10, -4 }, { 54458, 10, -4 }, { 45653, 10, -4 }, { 48998, 10, -4 }, { -68447, 10, -4 }, { 67936, 10, -4 }, { -64904, 10, -4 }, { -71813, 10, -4 }, { 48445, 10, -4 }, { 54846, 10, -4 }, { 67383, 10, -4 }, { -64052, 10, -4 }, { 38508, 10, -4 }, { 24858, 10, -4 }, { -21703, 10, -4 }, { -19132, 10, -4 }, { -10015, 10, -4 }, { -16228, 10, -4 }, { -36985, 10, -4 }, { -43197, 10, -4 }, { -33897, 10, -4 }, { -31444, 10, -4 }, { 2615, 10, -4 }, { 3204, 10, -4 }, { 23099, 10, -4 }, { 73472, 10, -4 }, { 73981, 10, -4 }, { -71966, 10, -4 }, { -78447, 10, -4 }, { 58435, 10, -4 }, { 47668, 10, -4 }, { 63328, 10, -4 }, { 62351, 10, -4 }, { 77518, 10, -4 }, { 61999, 10, -4 }, { -53717, 10, -4 }, { -67539, 10, -4 }, { -70194, 10, -4 }, { 43079, 10, -4 }, { 44947, 10, -4 }, { 20097, 10, -4 }, { 18254, 10, -4 }, { 2561, 10, -3 } }, y { { -20135, 10, -4 }, { 20619, 10, -4 }, { -12626, 10, -4 }, { -10943, 10, -4 }, { 18627, 10, -4 }, { 17262, 10, -4 }, { 6668, 10, -4 }, { 6368, 10, -4 }, { 4023, 10, -4 }, { 16734, 10, -4 }, { 2724, 10, -4 }, { 11276, 10, -4 }, { -2924, 10, -4 }, { 11771, 10, -4 }, { 10066, 10, -4 }, { 132, 10, -4 }, { 657, 10, -4 }, { -3878, 10, -4 }, { -12063, 10, -4 }, { -871, 10, -4 }, { -23194, 10, -4 }, { 2713, 10, -4 }, { -11786, 10, -4 }, { -19121, 10, -4 }, { -1013, 10, -3 }, { 12203, 10, -4 }, { -36698, 10, -4 }, { -12424, 10, -4 }, { -33794, 10, -4 }, { 31733, 10, -4 }, { 37011, 10, -4 }, { 25884, 10, -4 }, { 19443, 10, -4 }, { -4968, 10, -4 }, { 11334, 10, -4 }, { 2829, 10, -4 }, { 18992, 10, -4 }, { -4862, 10, -4 }, { -12372, 10, -4 }, { 19041, 10, -4 }, { 16804, 10, -4 }, { 13627, 10, -4 }, { -2868, 10, -4 }, { -20224, 10, -4 }, { 12255, 10, -4 }, { -12507, 10, -4 }, { -40502, 10, -4 }, { -43993, 10, -4 }, { -36365, 10, -4 }, { -21554, 10, -4 }, { -12406, 10, -4 }, { -3876, 10, -4 }, { -3705, 10, -3 }, { -37798, 10, -4 }, { -3815, 10, -3 }, { 38342, 10, -4 }, { 31212, 10, -4 }, { 30386, 10, -4 }, { 37372, 10, -4 }, { 47043, 10, -4 } }, z { { 11023, 10, -4 }, { 5377, 10, -4 }, { -4082, 10, -4 }, { 19506, 10, -4 }, { -1019, 10, -3 }, { -6993, 10, -4 }, { 15605, 10, -4 }, { 8193, 10, -4 }, { 8363, 10, -4 }, { 20976, 10, -4 }, { 2022, 10, -4 }, { 21321, 10, -4 }, { 1884, 10, -4 }, { 15641, 10, -4 }, { 3037, 10, -4 }, { 14898, 10, -4 }, { -5908, 10, -4 }, { 5665, 10, -4 }, { -1138, 10, -4 }, { -672, 10, -4 }, { 4862, 10, -4 }, { -16344, 10, -4 }, { -7351, 10, -4 }, { -13456, 10, -4 }, { -21244, 10, -4 }, { -6073, 10, -4 }, { 6473, 10, -4 }, { -22621, 10, -4 }, { -13384, 10, -4 }, { -15759, 10, -4 }, { -1963, 10, -3 }, { 1491, 10, -3 }, { 31204, 10, -4 }, { -1943, 10, -4 }, { -4781, 10, -4 }, { 28287, 10, -4 }, { 24858, 10, -4 }, { -8478, 10, -4 }, { 7427, 10, -4 }, { 7597, 10, -4 }, { 25138, 10, -4 }, { 5096, 10, -4 }, { -4226, 10, -4 }, { -3805, 10, -4 }, { -20001, 10, -4 }, { -29437, 10, -4 }, { -3151, 10, -4 }, { 1037, 10, -3 }, { 13391, 10, -4 }, { -25984, 10, -4 }, { -26756, 10, -4 }, { -26835, 10, -4 }, { -14918, 10, -4 }, { -3815, 10, -4 }, { -21326, 10, -4 }, { -8315, 10, -4 }, { -24606, 10, -4 }, { -26934, 10, -4 }, { -10901, 10, -4 }, { -23916, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035C597000000001" }, { 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 { 584947, 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 { 50747, 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 { "10554248 39 15068886539209681811", "10693767 8 18268718200095419718", "11476731 47 17824553087115187525", "12166972 35 18412542106755060137", "13111901 137 15936400135329541639", "13422730 153 18408042926796587396", "13782708 43 16200429169811791507", "13878862 14 17530964692370002934", "15082195 135 18263080070894924248", "15183329 4 18334292041881015035", "15510800 12 15554460582556269900", "15530120 55 18190738824996447111", "15684393 108 18265324183640861687", "1577012 14 18342461417459536545", "16988056 13 17603877727898218068", "20982279 24 13613136379236285028", "21033648 29 16009037232494354368", "21196832 93 18268427022228346715", "21223535 225 17096643210936749597", "221357 26 17895196554775885068", "2303208 19 15195568983185118515", "23081809 10 18272090474480182817", "23522609 53 17986418692152265009", "23559900 14 18040726861276466912", "2748736 6 12757138079240384111", "3004659 81 18343301444728285674", "312425 54 12031788093590316533", "3388396 114 18266479748518325092", "3459 39 13767918053392020025", "3862424 121 18054220206134712863", "4015057 19 18187374246058694969", "439807 62 18272086119963924127", "44249763 50 16153707682410683755", "5470011 282 18334851758372954719", "58902169 19 18336265644010125629", "59682541 52 18113336397197817334", "6700243 42 16843915029679388121", "999808 66 16845291635922732207" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59753, 10, -2 }, { 2276, 10, -2 }, { 358, 10, -2 }, { 22, 10, -1 }, { 1712, 10, -2 }, { 9, 10, -2 }, { -11, 10, -2 }, { 1139, 10, -2 }, { -1361, 10, -2 }, { -309, 10, -2 }, { -151, 10, -2 }, { 9, 10, -1 }, { -61, 10, -2 }, { -482, 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 { 1239055, 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 { 3434, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 111, 69, 38, 2, 22, 120, 136, 108, 122, 23, 76, 39, 29, 92, 68, 87, 48, 60, 149, 66, 115, 97, 61, 41, 133, 13, 50, 90, 53, 117, 34, 52, 118, 93, 74, 84, 129, 101, 20, 42, 5, 70, 119, 126, 16, 114, 19, 95, 85, 121, 18, 37, 56, 12, 127, 14, 142, 147, 79, 145, 51, 140, 36, 21, 63, 94, 139, 82, 59, 26, 25, 131, 43, 78, 54, 113, 135, 30, 27, 99, 86, 31, 71, 75, 107, 91, 143, 89, 77, 33, 11, 8, 55, 9, 81, 73, 98, 125, 72, 112, 105, 148, 88, 103, 96, 10, 58, 83, 40, 3, 65, 110, 67, 104, 24, 134, 132, 128, 45, 146, 49, 47, 106, 64, 123, 124, 57, 35, 144, 116, 109, 15, 137, 17, 44, 100, 7, 130, 141, 46, 80, 138, 6, 28, 102, 62, 4, 32 } } } } }, 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 { "32", "1 -0.08", "10 0.27", "11 0.27", "12 0.3", "13 0.3", "14 0.33", "15 0.71", "16 0.57", "17 0.05", "18 0.1", "19 -0.18", "2 -0.57", "20 -0.09", "21 -0.14", "22 -0.15", "23 0.18", "24 -0.04", "25 -0.15", "26 0.81", "27 0.18", "29 0.18", "3 -0.28", "30 0.28", "4 -0.57", "42 0.37", "45 0.15", "46 0.15", "5 -0.43", "6 -0.57", "7 -0.81", "8 -0.66", "9 -0.49" } }, { 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 { 112, 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 { "10", "1 2 acceptor", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "5 1 18 19 20 21 rings", "5 3 17 22 24 25 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 31, 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 } } }