PC-Compounds ::= { { id { id cid 67922610 }, 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 { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 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, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 16, 25, 6, 7, 8, 11, 13, 14, 25, 26, 52, 9, 31, 32, 10, 33, 34, 11, 35, 36, 10, 37, 38, 39, 40, 12, 41, 42, 43, 44, 15, 17, 16, 18, 19, 21, 20, 45, 23, 46, 22, 47, 22, 25, 24, 48, 49, 24, 50, 51, 27, 53, 54, 28, 55, 29, 30, 56, 57, 58, 59, 60, 61 }, 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, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 8, bottom 12, below 41, parity clockwise, 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 }, conformers { { x { { 36592, 10, -4 }, { -2952, 10, -3 }, { -4243, 10, -4 }, { 17925, 10, -4 }, { -29362, 10, -4 }, { 3749, 10, -4 }, { -12723, 10, -4 }, { 3986, 10, -4 }, { -6376, 10, -4 }, { -1722, 10, -3 }, { 9567, 10, -4 }, { -1295, 10, -4 }, { 11518, 10, -4 }, { 31637, 10, -4 }, { 18934, 10, -4 }, { 41047, 10, -4 }, { -2434, 10, -4 }, { 36442, 10, -4 }, { 12536, 10, -4 }, { -8735, 10, -4 }, { 54622, 10, -4 }, { -1247, 10, -4 }, { 49936, 10, -4 }, { 59042, 10, -4 }, { -23158, 10, -4 }, { -43613, 10, -4 }, { -49993, 10, -4 }, { -51901, 10, -4 }, { -47303, 10, -4 }, { -58411, 10, -4 }, { 8195, 10, -4 }, { 11762, 10, -4 }, { -704, 10, -3 }, { -21205, 10, -4 }, { -2109, 10, -4 }, { 11888, 10, -4 }, { -1772, 10, -4 }, { -10731, 10, -4 }, { -26832, 10, -4 }, { -18415, 10, -4 }, { 15549, 10, -4 }, { -2042, 10, -4 }, { 1016, 10, -4 }, { -11554, 10, -4 }, { -8639, 10, -4 }, { 3, 10, 0 }, { 18247, 10, -4 }, { 61917, 10, -4 }, { -5903, 10, -4 }, { 53284, 10, -4 }, { 69541, 10, -4 }, { -23836, 10, -4 }, { -4534, 10, -3 }, { -4776, 10, -3 }, { -53438, 10, -4 }, { -55967, 10, -4 }, { -4133, 10, -3 }, { -41091, 10, -4 }, { -5141, 10, -3 }, { -67225, 10, -4 }, { -61655, 10, -4 } }, y { { -25762, 10, -4 }, { -37452, 10, -4 }, { 28888, 10, -4 }, { -901, 10, -4 }, { -15844, 10, -4 }, { 40656, 10, -4 }, { 3315, 10, -3 }, { 1737, 10, -3 }, { 5199, 10, -3 }, { 47043, 10, -4 }, { 10353, 10, -4 }, { 5055, 10, -4 }, { -13382, 10, -4 }, { 1728, 10, -4 }, { -25349, 10, -4 }, { -8742, 10, -4 }, { -14396, 10, -4 }, { 148, 10, -2 }, { -37694, 10, -4 }, { -26686, 10, -4 }, { -6084, 10, -4 }, { -3835, 10, -3 }, { 1738, 10, -3 }, { 6929, 10, -4 }, { -27258, 10, -4 }, { -14777, 10, -4 }, { -9311, 10, -4 }, { 3605, 10, -4 }, { 14589, 10, -4 }, { 845, 10, -3 }, { 39977, 10, -4 }, { 42434, 10, -4 }, { 33831, 10, -4 }, { 26444, 10, -4 }, { 10492, 10, -4 }, { 20278, 10, -4 }, { 6126, 10, -3 }, { 53975, 10, -4 }, { 46573, 10, -4 }, { 53704, 10, -4 }, { 17316, 10, -4 }, { 12406, 10, -4 }, { -4198, 10, -4 }, { 5254, 10, -4 }, { -5717, 10, -4 }, { 23521, 10, -4 }, { -46952, 10, -4 }, { -14153, 10, -4 }, { -48026, 10, -4 }, { 27578, 10, -4 }, { 8882, 10, -4 }, { -7978, 10, -4 }, { -8549, 10, -4 }, { -24675, 10, -4 }, { -16853, 10, -4 }, { 19829, 10, -4 }, { 21856, 10, -4 }, { 11231, 10, -4 }, { 14524, 10, -4 }, { 1451, 10, -3 }, { 108, 10, -4 } }, z { { 3816, 10, -4 }, { -66, 10, -3 }, { -622, 10, -4 }, { 4064, 10, -4 }, { -9072, 10, -4 }, { 2782, 10, -4 }, { -11751, 10, -4 }, { -4001, 10, -4 }, { 2045, 10, -4 }, { -7478, 10, -4 }, { 8444, 10, -4 }, { 17776, 10, -4 }, { 2016, 10, -4 }, { 1589, 10, -4 }, { 1469, 10, -4 }, { 1, 10, -1 }, { 82, 10, -4 }, { -744, 10, -4 }, { -637, 10, -4 }, { -2056, 10, -4 }, { -153, 10, -3 }, { -2383, 10, -4 }, { -3305, 10, -4 }, { -3665, 10, -4 }, { -3862, 10, -4 }, { -11225, 10, -4 }, { 1142, 10, -4 }, { 4446, 10, -4 }, { -477, 10, -3 }, { 17091, 10, -4 }, { 12758, 10, -4 }, { -4505, 10, -4 }, { -21119, 10, -4 }, { -13336, 10, -4 }, { -9927, 10, -4 }, { -11021, 10, -4 }, { -1522, 10, -4 }, { 11908, 10, -4 }, { -2225, 10, -4 }, { -16082, 10, -4 }, { 14464, 10, -4 }, { 25957, 10, -4 }, { 23171, 10, -4 }, { 13963, 10, -4 }, { -1009, 10, -4 }, { -49, 10, -3 }, { -948, 10, -4 }, { -1866, 10, -4 }, { -4038, 10, -4 }, { -4972, 10, -4 }, { -5619, 10, -4 }, { -12287, 10, -4 }, { -20044, 10, -4 }, { -13421, 10, -4 }, { 8209, 10, -4 }, { -8942, 10, -4 }, { 848, 10, -4 }, { -13095, 10, -4 }, { 22914, 10, -4 }, { 14763, 10, -4 }, { 23399, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040C6AB20000001B" }, { 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 { 1046968, 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 { 45701, 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 18408884070962341030", "1100329 8 18267027330692703909", "11273773 38 18409450319250465141", "11578080 2 17559100189686367800", "12788726 201 18261383430422785048", "13140716 1 18408036308236796826", "14294032 229 18339931407567439864", "14295345 954 18045786947406095155", "14394314 77 18411706478387773689", "14466204 15 18338513157119538411", "14765038 42 18200609029041335585", "14790565 3 18410577326783778508", "14955137 171 18190473820934595947", "15210252 30 18116992385361859068", "15274700 232 16827560610445012846", "15320467 1 18410571786434618589", "15483637 11 17905606602029491077", "1601671 61 18412823616154799842", "16087824 20 18410857651131805613", "19591789 44 18411415072960923172", "19611394 137 17970361506298017659", "20642791 105 18194946467191684954", "20764821 26 18049986823973174413", "21285901 2 18059864969433667302", "21421861 104 18188198811387299170", "21796203 349 17974326289076646385", "350125 39 18338515236548308778", "3737641 26 18268151968047661381", "463206 1 18336271239925231368", "9961470 85 17908412908122696993" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60042, 10, -2 }, { 1115, 10, -2 }, { 656, 10, -2 }, { 103, 10, -2 }, { 177, 10, -2 }, { 461, 10, -2 }, { -24, 10, -2 }, { -24, 10, -2 }, { -44, 10, -2 }, { 269, 10, -2 }, { 11, 10, -1 }, { 94, 10, -2 }, { 26, 10, -2 }, { -55, 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 { 1265941, 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 { 3388, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 27, 7, 71, 26, 68, 47, 30, 64, 60, 41, 61, 34, 48, 49, 33, 11, 59, 28, 70, 53, 9, 43, 31, 21, 67, 42, 25, 45, 58, 63, 17, 56, 46, 62, 35, 18, 54, 1, 50, 37, 57, 40, 66, 22, 55, 29, 3, 5, 39, 65, 69, 19, 52, 32, 36, 13, 14, 44, 38, 16, 15, 51, 23, 6, 8, 10, 20, 24, 4, 12, 2 } } } } }, 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 { "36", "1 -0.2", "11 0.37", "13 0.1", "14 0.1", "15 0.1", "16 0.1", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "26 0.44", "27 -0.29", "28 -0.28", "29 0.14", "3 -0.81", "30 0.14", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.37", "55 0.15", "6 0.27", "7 0.27", "8 0.27" } }, { 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 { 84, 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 { "9", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "3 28 29 30 hydrophobe", "5 3 6 7 9 10 rings", "6 1 4 13 14 15 16 rings", "6 13 15 17 19 20 22 rings", "6 14 16 18 21 23 24 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }