PC-Compounds ::= { { id { id cid 70501955 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 20, 21, 20, 5, 6, 9, 24, 7, 8, 10, 25, 7, 26, 27, 8, 28, 29, 30, 31, 32, 33, 11, 34, 35, 12, 13, 14, 36, 37, 15, 38, 16, 39, 40, 41, 42, 17, 43, 17, 44, 18, 19, 20, 45, 46, 47, 48, 22, 49, 50, 23, 51, 52, 53, 54, 55 }, order { single, single, double, 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, 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 } }, stereo { tetrahedral { center 18, above 17, top 19, bottom 20, below 45, 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 }, conformers { { x { { 53986, 10, -4 }, { 34715, 10, -4 }, { -51307, 10, -4 }, { -24227, 10, -4 }, { -43866, 10, -4 }, { -46827, 10, -4 }, { -28706, 10, -4 }, { -31674, 10, -4 }, { -66416, 10, -4 }, { -9168, 10, -4 }, { -71786, 10, -4 }, { -1731, 10, -4 }, { -2766, 10, -4 }, { -86859, 10, -4 }, { 12107, 10, -4 }, { 11072, 10, -4 }, { 18508, 10, -4 }, { 33299, 10, -4 }, { 37539, 10, -4 }, { 40445, 10, -4 }, { 61763, 10, -4 }, { 76496, 10, -4 }, { 85403, 10, -4 }, { -48717, 10, -4 }, { -27137, 10, -4 }, { -46769, 10, -4 }, { -46553, 10, -4 }, { -51716, 10, -4 }, { -49946, 10, -4 }, { -25683, 10, -4 }, { -23804, 10, -4 }, { -28867, 10, -4 }, { -28855, 10, -4 }, { -7141, 10, -3 }, { -69036, 10, -4 }, { -67157, 10, -4 }, { -69369, 10, -4 }, { -6569, 10, -4 }, { -8357, 10, -4 }, { -91949, 10, -4 }, { -90541, 10, -4 }, { -89635, 10, -4 }, { 17745, 10, -4 }, { 15874, 10, -4 }, { 37197, 10, -4 }, { 35396, 10, -4 }, { 48285, 10, -4 }, { 32264, 10, -4 }, { 59804, 10, -4 }, { 58903, 10, -4 }, { 78298, 10, -4 }, { 7914, 10, -3 }, { 83177, 10, -4 }, { 84036, 10, -4 }, { 95927, 10, -4 } }, y { { -697, 10, -4 }, { -13088, 10, -4 }, { -2264, 10, -4 }, { 671, 10, -3 }, { -8948, 10, -4 }, { 12311, 10, -4 }, { -7902, 10, -4 }, { 13407, 10, -4 }, { -3041, 10, -4 }, { 7869, 10, -4 }, { -16862, 10, -4 }, { 14877, 10, -4 }, { 1936, 10, -4 }, { -17559, 10, -4 }, { 15948, 10, -4 }, { 3008, 10, -4 }, { 10014, 10, -4 }, { 11189, 10, -4 }, { 18539, 10, -4 }, { -2368, 10, -4 }, { -12679, 10, -4 }, { -9075, 10, -4 }, { -21326, 10, -4 }, { -7567, 10, -4 }, { 12055, 10, -4 }, { -4272, 10, -4 }, { -19541, 10, -4 }, { 16741, 10, -4 }, { 18222, 10, -4 }, { -13945, 10, -4 }, { -1233, 10, -3 }, { 23992, 10, -4 }, { 8831, 10, -4 }, { 4315, 10, -4 }, { -446, 10, -4 }, { -24553, 10, -4 }, { -19275, 10, -4 }, { 19558, 10, -4 }, { -3566, 10, -4 }, { -10287, 10, -4 }, { -27532, 10, -4 }, { -15526, 10, -4 }, { 21448, 10, -4 }, { -1682, 10, -4 }, { 16977, 10, -4 }, { 1257, 10, -3 }, { 20656, 10, -4 }, { 28094, 10, -4 }, { -1753, 10, -3 }, { -1947, 10, -3 }, { -3943, 10, -4 }, { -1881, 10, -4 }, { -28477, 10, -4 }, { -26373, 10, -4 }, { -18447, 10, -4 } }, z { { 613, 10, -4 }, { -1715, 10, -4 }, { 3024, 10, -4 }, { -5262, 10, -4 }, { -8611, 10, -4 }, { 4735, 10, -4 }, { -6969, 10, -4 }, { 6408, 10, -4 }, { 912, 10, -4 }, { -3755, 10, -4 }, { 447, 10, -3 }, { -13251, 10, -4 }, { 7126, 10, -4 }, { 2617, 10, -4 }, { -11868, 10, -4 }, { 8509, 10, -4 }, { -988, 10, -4 }, { 507, 10, -4 }, { 13386, 10, -4 }, { -258, 10, -4 }, { -294, 10, -4 }, { 847, 10, -4 }, { -183, 10, -4 }, { 12294, 10, -4 }, { -14422, 10, -4 }, { -18107, 10, -4 }, { -935, 10, -3 }, { 13495, 10, -4 }, { -3972, 10, -4 }, { 1676, 10, -4 }, { -1573, 10, -3 }, { 7074, 10, -4 }, { 15974, 10, -4 }, { 7349, 10, -4 }, { -9419, 10, -4 }, { -1799, 10, -4 }, { 14888, 10, -4 }, { -21781, 10, -4 }, { 14641, 10, -4 }, { 9024, 10, -4 }, { 5224, 10, -4 }, { -7775, 10, -4 }, { -19355, 10, -4 }, { 17056, 10, -4 }, { -7986, 10, -4 }, { 22321, 10, -4 }, { 13382, 10, -4 }, { 14336, 10, -4 }, { -9928, 10, -4 }, { 7823, 10, -4 }, { 10369, 10, -4 }, { -6995, 10, -4 }, { 7801, 10, -4 }, { -98, 10, -2 }, { 674, 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 "0433C64300000001" }, { 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 { 387992, 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 { 30447, 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 { "10 15 15410892993740560515", "10299344 5 18410296900127156838", "10366900 7 15647049374589782229", "106641 1 14261342570383504359", "11135609 99 18341614857836128670", "11524674 6 17060334124045951078", "12166972 35 18335704974706100033", "12236239 1 18335704975138207469", "13073987 5 15984559810374169827", "13288520 33 18408040693429424381", "13533116 47 18338517555498482073", "13668630 136 17822009835131041211", "13673619 4 18410292489459981732", "13685833 64 18410012143373523186", "13862211 1 17676482839427922104", "14028597 1 16630259026056211459", "14251764 18 18059856185660758060", "14341114 176 18060137682508314593", "14849402 71 17774150336469867808", "15198563 99 15864630553762898606", "155225 1 9727638302482850947", "15690457 1 18412261748496213783", "15706992 2 11023824015292174466", "15716309 27 18273211993673175476", "1813 80 17749392550577141885", "18222031 100 17313100869214015605", "19784866 240 18041001773986007037", "21049683 271 18409451393557200788", "21130935 74 18268427924635313058", "21150785 3 15068622690704685594", "21267235 1 18407761434423430964", "21304304 249 18335423486506663367", "21792961 116 18409727371391627023", "23522609 53 18119559599237769660", "23559900 14 18269828869151022840", "23569943 247 17971468503436514978", "23576562 1 15141540176172193263", "246663 6 18260832596134625642", "3004659 81 17167860889248152269", "33532 11 18408039602402456986", "4340502 62 16558754520066630916", "465052 167 18273497862607171532", "5104073 3 16127798811725140851", "5385378 56 13829862291647657085", "559249 180 18410573964431060293", "5937810 71 11891318834934297295", "59682541 35 18131627894592656138", "636775 72 10663825174486966363" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46159, 10, -2 }, { 2335, 10, -2 }, { 198, 10, -2 }, { 1, 10, 0 }, { 309, 10, -2 }, { 26, 10, -2 }, { 5, 10, -2 }, { 2029, 10, -2 }, { -286, 10, -2 }, { 84, 10, -2 }, { -3, 10, -2 }, { -5, 10, -2 }, { -36, 10, -2 }, { 39, 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 { 933657, 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 { 2682, 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 { 1, 42, 39, 50, 46, 41, 29, 47, 52, 18, 11, 22, 43, 21, 33, 40, 44, 31, 16, 49, 25, 17, 5, 14, 28, 23, 36, 24, 32, 45, 48, 26, 9, 37, 30, 38, 35, 27, 34, 15, 6, 51, 19, 20, 12, 53, 4, 8, 2, 3, 7, 13, 10 } } } } }, 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 { "16", "1 -0.43", "10 -0.14", "12 -0.15", "13 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.2", "2 -0.57", "20 0.66", "21 0.28", "38 0.15", "39 0.15", "4 0.14", "43 0.15", "44 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 { 92, 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 { "6", "1 14 hydrophobe", "1 19 hydrophobe", "1 2 acceptor", "1 23 hydrophobe", "6 10 12 13 15 16 17 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }