PC-Compounds ::= { { id { id cid 56008334 }, 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 }, element { s, o, o, o, o, o, 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, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 14, 17, 13, 19, 13, 22, 29, 32, 30, 33, 14, 18, 22, 25, 52, 10, 11, 12, 13, 14, 34, 35, 15, 36, 37, 16, 38, 39, 40, 41, 42, 43, 44, 45, 18, 20, 21, 22, 46, 47, 23, 48, 24, 49, 24, 50, 51, 26, 53, 54, 27, 28, 29, 55, 31, 56, 30, 31, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, single, single, double, double, 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, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, 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, 63 }, conformers { { x { { 37655, 10, -4 }, { 21979, 10, -4 }, { 15632, 10, -4 }, { 3593, 10, -4 }, { -56735, 10, -4 }, { -52982, 10, -4 }, { 18997, 10, -4 }, { -13006, 10, -4 }, { 38423, 10, -4 }, { 40656, 10, -4 }, { 40212, 10, -4 }, { 48522, 10, -4 }, { 24057, 10, -4 }, { 31536, 10, -4 }, { 53891, 10, -4 }, { 47506, 10, -4 }, { 22291, 10, -4 }, { 13558, 10, -4 }, { 8877, 10, -4 }, { 18256, 10, -4 }, { 324, 10, -4 }, { -209, 10, -4 }, { 5106, 10, -4 }, { -376, 10, -3 }, { -23632, 10, -4 }, { -31449, 10, -4 }, { -40595, 10, -4 }, { -29557, 10, -4 }, { -47849, 10, -4 }, { -45959, 10, -4 }, { -36813, 10, -4 }, { -58067, 10, -4 }, { -50458, 10, -4 }, { 39367, 10, -4 }, { 51124, 10, -4 }, { 38015, 10, -4 }, { 32705, 10, -4 }, { 47079, 10, -4 }, { 58796, 10, -4 }, { 56301, 10, -4 }, { 53969, 10, -4 }, { 61832, 10, -4 }, { 50133, 10, -4 }, { 54482, 10, -4 }, { 3746, 10, -3 }, { 9889, 10, -4 }, { 4507, 10, -4 }, { 25123, 10, -4 }, { -6618, 10, -4 }, { 1781, 10, -4 }, { -13944, 10, -4 }, { -15164, 10, -4 }, { -30229, 10, -4 }, { -19371, 10, -4 }, { -4163, 10, -3 }, { -22475, 10, -4 }, { -34842, 10, -4 }, { -65537, 10, -4 }, { -48743, 10, -4 }, { -61899, 10, -4 }, { -40114, 10, -4 }, { -53269, 10, -4 }, { -5688, 10, -3 } }, y { { -25334, 10, -4 }, { 23787, 10, -4 }, { 18139, 10, -4 }, { 673, 10, -3 }, { 16369, 10, -4 }, { -10691, 10, -4 }, { -9668, 10, -4 }, { 23014, 10, -4 }, { 13112, 10, -4 }, { 2028, 10, -4 }, { 7614, 10, -4 }, { 24653, 10, -4 }, { 18583, 10, -4 }, { -1004, 10, -3 }, { 1731, 10, -4 }, { 36707, 10, -4 }, { -3239, 10, -3 }, { -22414, 10, -4 }, { 28998, 10, -4 }, { -45786, 10, -4 }, { -26002, 10, -4 }, { 18225, 10, -4 }, { -49067, 10, -4 }, { -39319, 10, -4 }, { 14764, 10, -4 }, { 803, 10, -3 }, { 15354, 10, -4 }, { -5548, 10, -4 }, { 9102, 10, -4 }, { -4477, 10, -4 }, { -11802, 10, -4 }, { 30187, 10, -4 }, { -24589, 10, -4 }, { 6382, 10, -4 }, { -1254, 10, -4 }, { 15499, 10, -4 }, { -163, 10, -4 }, { 28282, 10, -4 }, { 20833, 10, -4 }, { -6764, 10, -4 }, { -1886, 10, -4 }, { 9189, 10, -4 }, { 34096, 10, -4 }, { 44491, 10, -4 }, { 41032, 10, -4 }, { 3688, 10, -3 }, { 33516, 10, -4 }, { -5345, 10, -3 }, { -18471, 10, -4 }, { -5938, 10, -3 }, { -42058, 10, -4 }, { 32696, 10, -4 }, { 21212, 10, -4 }, { 7373, 10, -4 }, { 2587, 10, -3 }, { -11362, 10, -4 }, { -22369, 10, -4 }, { 34402, 10, -4 }, { 35668, 10, -4 }, { 31579, 10, -4 }, { -2641, 10, -3 }, { -30495, 10, -4 }, { -27888, 10, -4 } }, z { { 8976, 10, -4 }, { 7953, 10, -4 }, { -13403, 10, -4 }, { 1798, 10, -3 }, { -12419, 10, -4 }, { -17535, 10, -4 }, { 507, 10, -4 }, { 18269, 10, -4 }, { -5847, 10, -4 }, { 4954, 10, -4 }, { -20321, 10, -4 }, { -2927, 10, -4 }, { -4512, 10, -4 }, { 4374, 10, -4 }, { -23594, 10, -4 }, { -12225, 10, -4 }, { 5591, 10, -4 }, { 115, 10, -3 }, { 10407, 10, -4 }, { 6779, 10, -4 }, { -2213, 10, -4 }, { 15934, 10, -4 }, { 3386, 10, -4 }, { -1054, 10, -4 }, { 23534, 10, -4 }, { 12627, 10, -4 }, { 506, 10, -3 }, { 10054, 10, -4 }, { -5082, 10, -4 }, { -7654, 10, -4 }, { -86, 10, -4 }, { -9145, 10, -4 }, { -19519, 10, -4 }, { 14964, 10, -4 }, { 4543, 10, -4 }, { -27628, 10, -4 }, { -22244, 10, -4 }, { 7335, 10, -4 }, { -326, 10, -3 }, { -17148, 10, -4 }, { -33932, 10, -4 }, { -22686, 10, -4 }, { -22513, 10, -4 }, { -8957, 10, -4 }, { -12172, 10, -4 }, { 17944, 10, -4 }, { 143, 10, -3 }, { 10238, 10, -4 }, { -5802, 10, -4 }, { 4228, 10, -4 }, { -3674, 10, -4 }, { 16072, 10, -4 }, { 29452, 10, -4 }, { 3042, 10, -3 }, { 7523, 10, -4 }, { 15897, 10, -4 }, { -1511, 10, -4 }, { -15953, 10, -4 }, { -10885, 10, -4 }, { 1021, 10, -4 }, { -22631, 10, -4 }, { -10733, 10, -4 }, { -27753, 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 "03569E8E00000001" }, { 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 { 868927, 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 { 61026, 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 { "10675989 125 18264208010943465569", "108634 29 17984992745829239350", "10974685 15 18052519256549365177", "1100329 8 18410576219510683826", "11069576 57 18270392763833491551", "11093857 51 18271800177646531154", "11135926 11 18265629701047578744", "11578080 2 15503531208458471514", "14068700 675 18126557917554265266", "14117953 113 17980754935736910551", "14415361 349 17262163523836213214", "14931854 50 18199750400369298509", "14932702 115 18060128852176808771", "15250474 111 18270398270171657529", "15351339 4 18268420407440394058", "17138139 8 17987790959465867230", "17627616 140 18410295804515636834", "20028762 73 18272368617137713142", "22393880 68 18272369789130729613", "23559900 14 18266451002116551187", "3380486 145 17326629003169319896", "404807 78 17681834347795525035", "4066623 53 17117744294719732470", "46194498 28 18042399141379788157", "463206 1 18271522001425483721", "474144 1 18341327778222424135" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64367, 10, -2 }, { 1263, 10, -2 }, { 589, 10, -2 }, { 193, 10, -2 }, { 1057, 10, -2 }, { 555, 10, -2 }, { -23, 10, -2 }, { -74, 10, -1 }, { -769, 10, -2 }, { -328, 10, -2 }, { 37, 10, -2 }, { 43, 10, -2 }, { -82, 10, -2 }, { -254, 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 { 1343801, 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 { 3684, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 88, 98, 58, 49, 104, 93, 23, 46, 21, 94, 85, 84, 70, 74, 83, 92, 102, 105, 2, 7, 19, 96, 51, 66, 79, 30, 63, 45, 50, 25, 40, 87, 48, 103, 52, 73, 100, 15, 53, 38, 99, 29, 78, 16, 28, 61, 54, 77, 80, 97, 89, 65, 82, 5, 107, 86, 17, 24, 34, 101, 91, 59, 90, 56, 39, 71, 60, 13, 44, 67, 68, 62, 42, 9, 81, 26, 55, 14, 43, 57, 76, 4, 41, 95, 12, 10, 20, 64, 32, 72, 35, 33, 31, 11, 37, 18, 106, 27, 75, 6, 47, 69, 8, 36, 22, 3 } } } } }, 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 { "37", "1 -0.08", "10 0.18", "13 0.66", "14 0.2", "17 0.04", "18 0.23", "19 0.34", "2 -0.43", "20 -0.15", "21 -0.15", "22 0.57", "23 -0.15", "24 -0.15", "25 0.44", "26 -0.14", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 0.08", "31 -0.15", "32 0.28", "33 0.28", "4 -0.57", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.37", "55 0.15", "56 0.15", "57 0.15", "6 -0.36", "7 -0.57", "8 -0.73", "9 0.06" } }, { 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 { 13, 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 { "12", "1 15 hydrophobe", "1 16 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "4 9 10 11 12 hydrophobe", "5 1 7 14 17 18 rings", "6 17 18 20 21 23 24 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 33, 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 4 } } }