PC-Compounds ::= { { id { id cid 72675925 }, 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, 63, 64, 65 }, element { 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30 }, aid2 { 15, 53, 16, 22, 7, 8, 12, 11, 13, 22, 16, 23, 51, 9, 11, 31, 10, 13, 32, 10, 15, 33, 16, 34, 35, 36, 14, 37, 38, 21, 17, 18, 39, 40, 41, 19, 42, 43, 20, 44, 45, 20, 46, 47, 48, 49, 24, 50, 25, 26, 27, 52, 25, 54, 55, 28, 56, 57, 29, 58, 59, 30, 60, 61, 30, 62, 63, 64, 65 }, order { single, single, double, 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, double, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 11, below 31, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 10, bottom 13, below 32, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 15, below 33, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 9, bottom 16, below 34, 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, 61, 62, 63, 64, 65 }, conformers { { x { { -9897, 10, -4 }, { -12356, 10, -4 }, { 30475, 10, -4 }, { 13461, 10, -4 }, { 19913, 10, -4 }, { -28559, 10, -4 }, { 10185, 10, -4 }, { 8396, 10, -4 }, { -4918, 10, -4 }, { -5949, 10, -4 }, { 18417, 10, -4 }, { 27275, 10, -4 }, { 15706, 10, -4 }, { 28536, 10, -4 }, { -1147, 10, -3 }, { -15745, 10, -4 }, { 20728, 10, -4 }, { 42767, 10, -4 }, { 26859, 10, -4 }, { 41004, 10, -4 }, { 17933, 10, -4 }, { 26423, 10, -4 }, { -39868, 10, -4 }, { 24519, 10, -4 }, { 28557, 10, -4 }, { -4652, 10, -3 }, { -4995, 10, -3 }, { -54149, 10, -4 }, { -57574, 10, -4 }, { -64196, 10, -4 }, { 11643, 10, -4 }, { 8425, 10, -4 }, { -9978, 10, -4 }, { -9137, 10, -4 }, { 28619, 10, -4 }, { 14483, 10, -4 }, { 30848, 10, -4 }, { 34037, 10, -4 }, { 25204, 10, -4 }, { -7194, 10, -4 }, { -22191, 10, -4 }, { 9979, 10, -4 }, { 2216, 10, -3 }, { 47365, 10, -4 }, { 49209, 10, -4 }, { 26923, 10, -4 }, { 21049, 10, -4 }, { 41998, 10, -4 }, { 48596, 10, -4 }, { 14695, 10, -4 }, { -30285, 10, -4 }, { -36012, 10, -4 }, { -14247, 10, -4 }, { 26048, 10, -4 }, { 33498, 10, -4 }, { -53546, 10, -4 }, { -39052, 10, -4 }, { -44866, 10, -4 }, { -57169, 10, -4 }, { -59386, 10, -4 }, { -47074, 10, -4 }, { -50793, 10, -4 }, { -65228, 10, -4 }, { -7214, 10, -3 }, { -68979, 10, -4 } }, y { { -1836, 10, -3 }, { 18998, 10, -4 }, { -40787, 10, -4 }, { 6407, 10, -4 }, { -20933, 10, -4 }, { 2299, 10, -4 }, { -3596, 10, -4 }, { 179, 10, -4 }, { -5085, 10, -4 }, { -3541, 10, -4 }, { -16456, 10, -4 }, { 10861, 10, -4 }, { -12608, 10, -4 }, { 24071, 10, -4 }, { -17827, 10, -4 }, { 7238, 10, -4 }, { 35408, 10, -4 }, { 29563, 10, -4 }, { 4806, 10, -3 }, { 44266, 10, -4 }, { -16051, 10, -4 }, { -33128, 10, -4 }, { 10659, 10, -4 }, { -2843, 10, -3 }, { -36748, 10, -4 }, { 1627, 10, -3 }, { 3052, 10, -4 }, { 5588, 10, -4 }, { -7607, 10, -4 }, { -1762, 10, -4 }, { 299, 10, -4 }, { 7239, 10, -4 }, { 3373, 10, -4 }, { -12921, 10, -4 }, { -14786, 10, -4 }, { -24763, 10, -4 }, { 12354, 10, -4 }, { 3474, 10, -4 }, { 22948, 10, -4 }, { -26852, 10, -4 }, { -17726, 10, -4 }, { 34857, 10, -4 }, { 35378, 10, -4 }, { 28747, 10, -4 }, { 24315, 10, -4 }, { 5623, 10, -3 }, { 51432, 10, -4 }, { 45649, 10, -4 }, { 50512, 10, -4 }, { -9795, 10, -4 }, { -7543, 10, -4 }, { 19104, 10, -4 }, { -26499, 10, -4 }, { -30895, 10, -4 }, { -46126, 10, -4 }, { 24185, 10, -4 }, { 20921, 10, -4 }, { -1653, 10, -4 }, { 10193, 10, -4 }, { 10262, 10, -4 }, { -1617, 10, -4 }, { -15713, 10, -4 }, { -12098, 10, -4 }, { 5173, 10, -4 }, { -9776, 10, -4 } }, z { { 33465, 10, -4 }, { -5798, 10, -4 }, { 7634, 10, -4 }, { 6903, 10, -4 }, { 1269, 10, -4 }, { -6517, 10, -4 }, { 17136, 10, -4 }, { -5434, 10, -4 }, { 1424, 10, -3 }, { -1084, 10, -4 }, { 15198, 10, -4 }, { 6441, 10, -4 }, { -9132, 10, -4 }, { -944, 10, -4 }, { 19396, 10, -4 }, { -4766, 10, -4 }, { 5631, 10, -4 }, { -1059, 10, -4 }, { -291, 10, -4 }, { -4707, 10, -4 }, { -21916, 10, -4 }, { -1102, 10, -4 }, { -9883, 10, -4 }, { -2506, 10, -3 }, { -15408, 10, -4 }, { 2731, 10, -4 }, { -18563, 10, -4 }, { 10566, 10, -4 }, { -10693, 10, -4 }, { 1747, 10, -4 }, { 27278, 10, -4 }, { -13816, 10, -4 }, { 19155, 10, -4 }, { -5836, 10, -4 }, { 18914, 10, -4 }, { 21155, 10, -4 }, { 16721, 10, -4 }, { 1983, 10, -4 }, { -1135, 10, -3 }, { 14928, 10, -4 }, { 17159, 10, -4 }, { 3661, 10, -4 }, { 16508, 10, -4 }, { 8868, 10, -4 }, { -8181, 10, -4 }, { 6994, 10, -4 }, { -8953, 10, -4 }, { -15536, 10, -4 }, { 107, 10, -4 }, { -30161, 10, -4 }, { -4704, 10, -4 }, { -1573, 10, -3 }, { 36528, 10, -4 }, { -35507, 10, -4 }, { -17653, 10, -4 }, { -176, 10, -4 }, { 9277, 10, -4 }, { -27064, 10, -4 }, { -22728, 10, -4 }, { 18983, 10, -4 }, { 14848, 10, -4 }, { -7778, 10, -4 }, { -17127, 10, -4 }, { -1277, 10, -4 }, { 749, 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 "0454F25500000002" }, { 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 { 630113, 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 { 50752, 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 { "10721379 63 18201734920141887892", "10764073 3 17532348977372242650", "11181472 205 18343581838339199629", "11421498 54 17846224388220983033", "11578080 2 18120687787664887523", "11763715 3 17691429424940697238", "12597179 24 18189618413535600856", "12788726 201 17256273457399762910", "13009979 54 17487621827421862313", "133893 2 17987537964865760666", "13955234 65 18411418414381825161", "14863182 85 16343409619054525134", "15163728 17 18194412310029252356", "15775530 1 18043557038302291426", "1813 80 17914053088312160478", "18915476 22 18270419285240609499", "20775438 99 18334851775437539103", "21033648 144 18043795696671361677", "21033648 29 16010404994530780461", "21033650 10 17183374732524446190", "21304303 282 17263525174661176976", "22182313 1 17822875159424868107", "23419403 2 17977428002445015874", "23559900 14 18268138774192913021", "239999 70 18336535050176142223", "244849 19 18117302382936885755", "376196 1 18116975879417821121", "44802255 64 17761510475298031316", "46194498 28 18413107243268484471", "58260988 587 18338529628419351641", "6786 2 18194968676135061580", "9841814 1 18265327313817100818", "9981440 41 18194395817270504712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58483, 10, -2 }, { 1059, 10, -2 }, { 552, 10, -2 }, { 211, 10, -2 }, { 2051, 10, -2 }, { 19, 10, -1 }, { -6, 10, -1 }, { 559, 10, -2 }, { 269, 10, -2 }, { -1168, 10, -2 }, { 103, 10, -2 }, { 31, 10, -2 }, { -204, 10, -2 }, { 89, 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 { 1248218, 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 { 3233, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 13, 77, 49, 46, 117, 9, 31, 84, 118, 17, 44, 33, 59, 96, 32, 113, 53, 83, 114, 85, 56, 61, 93, 67, 66, 19, 86, 115, 48, 92, 94, 40, 119, 35, 5, 101, 99, 73, 39, 25, 16, 7, 78, 80, 58, 24, 112, 100, 15, 51, 65, 26, 14, 70, 52, 68, 102, 27, 22, 79, 72, 18, 62, 116, 21, 90, 43, 103, 91, 8, 28, 71, 64, 23, 98, 41, 109, 75, 45, 111, 30, 87, 29, 76, 20, 55, 3, 106, 1, 47, 10, 110, 108, 81, 120, 89, 42, 12, 74, 95, 97, 4, 6, 50, 36, 37, 82, 104, 57, 34, 69, 11, 107, 54, 38, 88, 105, 60, 63 } } } } }, 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 { "24", "1 -0.68", "10 0.06", "11 0.3", "12 0.27", "13 -0.03", "15 0.28", "16 0.57", "2 -0.57", "21 -0.15", "22 0.62", "23 0.3", "24 -0.15", "25 -0.14", "3 -0.57", "4 -0.81", "5 -0.47", "50 0.15", "51 0.37", "53 0.4", "54 0.15", "55 0.15", "6 -0.73", "7 0.27", "8 0.41" } }, { 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 { 9, 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 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "5 14 17 18 19 20 rings", "6 23 26 27 28 29 30 rings", "6 5 13 21 22 24 25 rings", "8 4 5 7 8 9 10 11 13 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }