PC-Compounds ::= { { id { id cid 52340652 }, 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, 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, c, 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, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 32, 32, 32 }, aid2 { 14, 30, 15, 31, 32, 16, 17, 30, 12, 15, 16, 16, 17, 42, 18, 19, 46, 11, 14, 33, 34, 23, 35, 36, 20, 21, 15, 17, 19, 37, 38, 24, 25, 39, 28, 40, 29, 41, 26, 27, 30, 43, 44, 45, 26, 47, 27, 48, 49, 50, 31, 51, 31, 52, 53, 54, 55 }, order { single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 15, lbottom 17, right 19, rtop 39, rbottom 9, parity opposite, type planar } }, 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 { { -70508, 10, -4 }, { 25989, 10, -4 }, { 86451, 10, -4 }, { 50945, 10, -4 }, { 5646, 10, -4 }, { -62515, 10, -4 }, { 39303, 10, -4 }, { 28498, 10, -4 }, { -922, 10, -3 }, { -93369, 10, -4 }, { -107974, 10, -4 }, { 51507, 10, -4 }, { 14965, 10, -4 }, { -83888, 10, -4 }, { 271, 10, -2 }, { 40474, 10, -4 }, { 15582, 10, -4 }, { -22001, 10, -4 }, { 2883, 10, -4 }, { 53324, 10, -4 }, { 61433, 10, -4 }, { -47293, 10, -4 }, { -117405, 10, -4 }, { -23228, 10, -4 }, { -33419, 10, -4 }, { -35874, 10, -4 }, { -46064, 10, -4 }, { 65065, 10, -4 }, { 73175, 10, -4 }, { -60753, 10, -4 }, { 74991, 10, -4 }, { 9618, 10, -3 }, { -91298, 10, -4 }, { -91305, 10, -4 }, { -109922, 10, -4 }, { -110066, 10, -4 }, { -85639, 10, -4 }, { -85497, 10, -4 }, { 2497, 10, -4 }, { 45713, 10, -4 }, { 60117, 10, -4 }, { 29365, 10, -4 }, { -127809, 10, -4 }, { -115794, 10, -4 }, { -115933, 10, -4 }, { -9295, 10, -4 }, { -14756, 10, -4 }, { -326, 10, -2 }, { -36626, 10, -4 }, { -54682, 10, -4 }, { 66432, 10, -4 }, { 8046, 10, -3 }, { 100025, 10, -4 }, { 92341, 10, -4 }, { 104631, 10, -4 } }, y { { -5162, 10, -4 }, { -11517, 10, -4 }, { -22605, 10, -4 }, { 27852, 10, -4 }, { 31116, 10, -4 }, { -26743, 10, -4 }, { 7565, 10, -4 }, { 28786, 10, -4 }, { 9336, 10, -4 }, { 1954, 10, -4 }, { -2469, 10, -4 }, { -242, 10, -4 }, { 9168, 10, -4 }, { -9949, 10, -4 }, { 562, 10, -4 }, { 2169, 10, -3 }, { 23916, 10, -4 }, { 3376, 10, -4 }, { 334, 10, -3 }, { -9765, 10, -4 }, { 1766, 10, -4 }, { -8394, 10, -4 }, { 9454, 10, -4 }, { -10516, 10, -4 }, { 11383, 10, -4 }, { -164, 10, -2 }, { 5498, 10, -4 }, { -1728, 10, -3 }, { -5749, 10, -4 }, { -14661, 10, -4 }, { -15273, 10, -4 }, { -20038, 10, -4 }, { 8468, 10, -4 }, { 8009, 10, -4 }, { -8642, 10, -4 }, { -866, 10, -3 }, { -15886, 10, -4 }, { -16276, 10, -4 }, { -7467, 10, -4 }, { -11388, 10, -4 }, { 9096, 10, -4 }, { 38907, 10, -4 }, { 6056, 10, -4 }, { 15662, 10, -4 }, { 1569, 10, -3 }, { 1947, 10, -3 }, { -17274, 10, -4 }, { 22221, 10, -4 }, { -27241, 10, -4 }, { 12107, 10, -4 }, { -24672, 10, -4 }, { -3691, 10, -4 }, { -9801, 10, -4 }, { -22436, 10, -4 }, { -26744, 10, -4 } }, z { { 32, 10, -4 }, { 3073, 10, -4 }, { -2209, 10, -4 }, { -3603, 10, -4 }, { 376, 10, -4 }, { 566, 10, -4 }, { -459, 10, -4 }, { -335, 10, -4 }, { 295, 10, -4 }, { -321, 10, -4 }, { -192, 10, -4 }, { -908, 10, -4 }, { 522, 10, -4 }, { 19, 10, -4 }, { 978, 10, -4 }, { -1395, 10, -4 }, { 229, 10, -4 }, { 303, 10, -4 }, { 527, 10, -4 }, { -10937, 10, -4 }, { 8684, 10, -4 }, { 307, 10, -4 }, { -95, 10, -4 }, { 58, 10, -3 }, { 26, 10, -4 }, { 582, 10, -4 }, { 27, 10, -4 }, { -11374, 10, -4 }, { 8249, 10, -4 }, { 322, 10, -4 }, { -1779, 10, -4 }, { 7909, 10, -4 }, { 8264, 10, -4 }, { -9235, 10, -4 }, { 8656, 10, -4 }, { -8993, 10, -4 }, { 9068, 10, -4 }, { -8789, 10, -4 }, { 736, 10, -4 }, { -18526, 10, -4 }, { 16603, 10, -4 }, { -735, 10, -4 }, { -19, 10, -4 }, { 8776, 10, -4 }, { -8971, 10, -4 }, { 82, 10, -4 }, { 802, 10, -4 }, { -193, 10, -4 }, { 803, 10, -4 }, { -192, 10, -4 }, { -19219, 10, -4 }, { 16016, 10, -4 }, { 729, 10, -3 }, { 17883, 10, -4 }, { 6041, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031EA7AC00000001" }, { 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 { 1153085, 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 { 60897, 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 11455890256532442182", "10162869 55 11383826070447455435", "10209105 3 18338234843244480414", "10411042 1 18410293576477246916", "11456790 92 17846228778162226659", "12013929 2 18334011684708572707", "12089408 11 18201440320615292005", "12522641 24 17418369221370632138", "12741549 16 16988840566809801177", "12758862 56 18334572482266220473", "13685833 64 18412263943635516890", "13947934 56 18409727348372067465", "14117953 113 18272656748944253495", "14202775 3 18336550530078015219", "14216079 64 18413109446391677574", "14251764 46 18060700581069593691", "15289351 153 18341609292877240049", "15347591 1 18120939662534128111", "19841028 212 18408884070687885586", "20028762 73 18342459236460708006", "20105231 36 17895201022000939299", "21130935 74 18197780110182218883", "21267235 1 18409731755403392048", "21792934 111 18202558488436699377", "22224240 67 11312057647018300228", "232437 2 18409167715056032075", "23559900 14 18193553587685728753", "2835820 33 10447917392276780317", "3004659 81 18186801392321657744", "3103668 31 18114456748229525661", "3383291 50 18410293635594323058", "4073 2 17897165946966373994", "439807 62 18333171665534074382", "5381727 24 18412826920456585511", "6081469 158 18186238424887726509", "6201320 215 16773243865234770633", "6438161 24 18409165515753058742", "9663363 56 18408601453666748130", "9937071 3 18272655640753312115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60839, 10, -2 }, { 3616, 10, -2 }, { 269, 10, -2 }, { 75, 10, -2 }, { 5915, 10, -2 }, { 131, 10, -2 }, { 4, 10, -2 }, { -1691, 10, -2 }, { -136, 10, -2 }, { -363, 10, -2 }, { 14, 10, -2 }, { -106, 10, -2 }, { -16, 10, -2 }, { 8, 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 { 1298587, 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 { 3343, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 8, 12, 7, 15, 6, 13, 11, 14, 16, 5, 4, 10, 9, 17, 2, 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 { "40", "1 -0.43", "12 0.12", "13 0.03", "14 0.28", "15 0.62", "16 0.69", "17 0.62", "18 0.1", "19 -0.05", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.63", "31 0.08", "32 0.28", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "7 -0.24", "8 -0.49", "9 -0.6" } }, { 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 { 94, 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 { "12", "1 2 acceptor", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 cation", "1 9 donor", "6 12 20 21 28 29 31 rings", "6 18 22 24 25 26 27 rings", "6 7 8 13 15 16 17 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 17 } } }