PC-Compounds ::= { { id { id cid 60167843 }, 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 }, element { f, n, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 20, 21, 21, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 19, 10, 11, 13, 12, 16, 43, 15, 18, 16, 20, 20, 24, 8, 9, 12, 32, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 41, 42, 14, 15, 17, 44, 45, 19, 18, 46, 25, 24, 22, 23, 26, 27, 47, 23, 29, 28, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 30, 58, 31, 59, 31, 60, 61 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -26025, 10, -4 }, { 33916, 10, -4 }, { -11334, 10, -4 }, { 62028, 10, -4 }, { -25424, 10, -4 }, { -43823, 10, -4 }, { 6983, 10, -4 }, { 15873, 10, -4 }, { 15764, 10, -4 }, { 26255, 10, -4 }, { 26095, 10, -4 }, { -3038, 10, -4 }, { 46673, 10, -4 }, { 56485, 10, -4 }, { 49919, 10, -4 }, { -22273, 10, -4 }, { 69064, 10, -4 }, { 7131, 10, -3 }, { -29321, 10, -4 }, { -36154, 10, -4 }, { -24905, 10, -4 }, { -39808, 10, -4 }, { -34538, 10, -4 }, { -40109, 10, -4 }, { 84697, 10, -4 }, { -11195, 10, -4 }, { -30439, 10, -4 }, { -38233, 10, -4 }, { -48774, 10, -4 }, { -472, 10, -2 }, { -52469, 10, -4 }, { 1561, 10, -4 }, { 9915, 10, -4 }, { 2105, 10, -3 }, { 20955, 10, -4 }, { 9535, 10, -4 }, { 21246, 10, -4 }, { 32858, 10, -4 }, { 32451, 10, -4 }, { 21077, 10, -4 }, { -911, 10, -3 }, { 2289, 10, -4 }, { -8338, 10, -4 }, { 54553, 10, -4 }, { 42786, 10, -4 }, { 76809, 10, -4 }, { -22843, 10, -4 }, { -46246, 10, -4 }, { 92463, 10, -4 }, { 84973, 10, -4 }, { 86996, 10, -4 }, { -11795, 10, -4 }, { -411, 10, -3 }, { -702, 10, -3 }, { -31865, 10, -4 }, { -40096, 10, -4 }, { -23555, 10, -4 }, { -34276, 10, -4 }, { -5298, 10, -3 }, { -5008, 10, -3 }, { -5945, 10, -3 } }, y { { 41218, 10, -4 }, { 4591, 10, -4 }, { 2898, 10, -3 }, { -10058, 10, -4 }, { 10127, 10, -4 }, { 9833, 10, -4 }, { 13644, 10, -4 }, { 20673, 10, -4 }, { 7335, 10, -4 }, { 11145, 10, -4 }, { -2187, 10, -4 }, { 23412, 10, -4 }, { -455, 10, -4 }, { -99, 10, -3 }, { -5071, 10, -4 }, { 2244, 10, -3 }, { -6056, 10, -4 }, { -10421, 10, -4 }, { 29011, 10, -4 }, { 4487, 10, -4 }, { -19196, 10, -4 }, { -8666, 10, -4 }, { -20097, 10, -4 }, { 22155, 10, -4 }, { -15916, 10, -4 }, { -2529, 10, -3 }, { -25595, 10, -4 }, { -32733, 10, -4 }, { -9871, 10, -4 }, { -33939, 10, -4 }, { -22507, 10, -4 }, { 5565, 10, -4 }, { 24781, 10, -4 }, { 29122, 10, -4 }, { 15212, 10, -4 }, { 186, 10, -3 }, { 359, 10, -3 }, { 17006, 10, -4 }, { -5867, 10, -4 }, { -10921, 10, -4 }, { 18547, 10, -4 }, { 31603, 10, -4 }, { 3764, 10, -3 }, { 2609, 10, -4 }, { -5124, 10, -4 }, { -6499, 10, -4 }, { -8767, 10, -4 }, { 26514, 10, -4 }, { -8357, 10, -4 }, { -18945, 10, -4 }, { -24707, 10, -4 }, { -36085, 10, -4 }, { -23652, 10, -4 }, { -20649, 10, -4 }, { -36403, 10, -4 }, { -21175, 10, -4 }, { -23968, 10, -4 }, { -41795, 10, -4 }, { -1066, 10, -4 }, { -43776, 10, -4 }, { -23447, 10, -4 } }, z { { 14007, 10, -4 }, { -44, 10, -2 }, { -5727, 10, -4 }, { 14414, 10, -4 }, { -4751, 10, -4 }, { 10808, 10, -4 }, { -9978, 10, -4 }, { 327, 10, -4 }, { -20831, 10, -4 }, { 6252, 10, -4 }, { -14828, 10, -4 }, { -16082, 10, -4 }, { -1602, 10, -4 }, { -11441, 10, -4 }, { 11051, 10, -4 }, { -22, 10, -3 }, { -8366, 10, -4 }, { 459, 10, -3 }, { 9657, 10, -4 }, { 1115, 10, -4 }, { 13955, 10, -4 }, { -3456, 10, -4 }, { 2553, 10, -4 }, { 1486, 10, -3 }, { 8238, 10, -4 }, { 10525, 10, -4 }, { 2681, 10, -3 }, { -2054, 10, -4 }, { -14072, 10, -4 }, { -12672, 10, -4 }, { -1868, 10, -3 }, { -4881, 10, -4 }, { 8556, 10, -4 }, { -4406, 10, -4 }, { -26447, 10, -4 }, { -28005, 10, -4 }, { 12435, 10, -4 }, { 12766, 10, -4 }, { -22964, 10, -4 }, { -10473, 10, -4 }, { -23813, 10, -4 }, { -21064, 10, -4 }, { -1374, 10, -4 }, { -21511, 10, -4 }, { 1923, 10, -3 }, { -15949, 10, -4 }, { 16577, 10, -4 }, { 22669, 10, -4 }, { 6699, 10, -4 }, { 18757, 10, -4 }, { 2134, 10, -4 }, { 8778, 10, -4 }, { 18719, 10, -4 }, { 1518, 10, -4 }, { 25756, 10, -4 }, { 29507, 10, -4 }, { 35176, 10, -4 }, { 2447, 10, -4 }, { -18874, 10, -4 }, { -16262, 10, -4 }, { -26947, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "039616A300000001" }, { 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 { 1041248, 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 { 50887, 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 { "10483366 6 18042946750216294733", "11135609 149 17410746462185424279", "11135926 11 14779823794491642024", "11475781 23 11963384142780064758", "11513181 2 18269837510752446598", "12166972 35 17750793436160749727", "12838863 1 18341320202111604999", "12988421 55 17766288570090477489", "13726171 33 11710940168098919959", "13782708 43 18131353012422399966", "14068700 675 18340481270185226301", "14659021 117 18413387635734062057", "14844126 61 18272371975601061207", "14856354 85 18272374122990446180", "15183329 4 17894346679706581330", "15250474 111 18334012774934206410", "15320295 40 18268127907709942119", "15348495 7 18060414699646595224", "17324776 126 17984121919557279510", "17627616 140 17677880241324087802", "17913733 40 16271929281700714758", "19315092 285 16557618832546765103", "20775438 99 16756602030261402639", "22393880 68 12829498064497990580", "23522609 53 18118432617051942252", "23559900 14 18116991289659973237", "3383291 50 18343311358014139971", "397830 11 18130211736685664128", "4403749 210 17989193842452114428", "4616759 239 17702938111958639976", "484985 159 18412537717883624519", "49967989 163 18188792633782018998", "508706 21 18342472442667524430", "5364581 5 18060132176555764552", "57035037 87 14476969961615007971", "57527585 103 17678201419606216723", "6009941 240 17702944726029368944", "6034566 193 9366530062311912835", "6691757 9 18201444619614467625" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60579, 10, -2 }, { 178, 10, -1 }, { 418, 10, -2 }, { 194, 10, -2 }, { 3753, 10, -2 }, { 107, 10, -2 }, { 16, 10, -2 }, { -1288, 10, -2 }, { 91, 10, -2 }, { -718, 10, -2 }, { 99, 10, -2 }, { -131, 10, -2 }, { -51, 10, -2 }, { -26, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1300377, 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 { 3345, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 54, 55, 51, 48, 31, 94, 39, 75, 59, 84, 76, 71, 45, 70, 91, 37, 67, 46, 81, 21, 23, 44, 66, 69, 17, 3, 52, 85, 61, 92, 29, 28, 27, 50, 72, 64, 40, 47, 89, 74, 36, 34, 15, 6, 80, 11, 65, 43, 25, 87, 57, 49, 93, 90, 30, 68, 18, 88, 58, 2, 33, 73, 12, 20, 9, 38, 79, 35, 32, 78, 8, 82, 62, 14, 24, 10, 53, 77, 41, 86, 16, 4, 63, 7, 26, 42, 5, 83, 19, 60, 13, 56, 22 } } } } }, 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 { "34", "1 -0.19", "10 0.37", "11 0.37", "12 0.37", "13 0.1", "14 -0.15", "15 0.16", "16 0.41", "17 -0.15", "18 0.17", "19 0.19", "2 -0.84", "20 0.62", "21 0.14", "23 -0.14", "24 0.16", "25 0.14", "28 -0.15", "29 -0.15", "3 -0.87", "30 -0.15", "31 -0.15", "4 -0.62", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "48 0.15", "5 -0.62", "58 0.15", "59 0.15", "6 -0.62", "60 0.15", "61 0.15" } }, { 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 { 72, 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 cation", "1 3 donor", "1 4 acceptor", "3 21 26 27 hydrophobe", "3 3 5 16 cation", "3 5 6 20 cation", "6 2 7 8 9 10 11 rings", "6 22 23 28 29 30 31 rings", "6 4 13 14 15 17 18 rings", "6 5 6 16 19 20 24 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 3 } } }