PC-Compounds ::= { { id { id cid 59215857 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { f, f, f, f, f, f, f, o, o, n, 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, 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, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 28, 28, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 42, 42, 43, 43, 44 }, aid2 { 41, 45, 45, 45, 46, 46, 46, 21, 62, 29, 14, 15, 17, 18, 20, 22, 22, 26, 25, 29, 31, 16, 18, 47, 20, 21, 48, 19, 49, 50, 19, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 23, 24, 61, 25, 27, 26, 63, 30, 33, 29, 32, 34, 35, 36, 39, 64, 65, 66, 37, 38, 40, 67, 68, 69, 70, 71, 72, 73, 41, 76, 42, 74, 43, 75, 77, 78, 79, 41, 80, 44, 46, 44, 45, 81 }, order { single, single, single, single, single, single, single, single, single, double, 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, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, 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, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 10, top 16, bottom 18, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 10, top 20, bottom 21, below 48, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { -24675, 10, -4 }, { -60794, 10, -4 }, { -60375, 10, -4 }, { -75719, 10, -4 }, { -3724, 10, -3 }, { -58227, 10, -4 }, { -42886, 10, -4 }, { 66773, 10, -4 }, { -5346, 10, -4 }, { 757, 10, -2 }, { 47934, 10, -4 }, { 3075, 10, -3 }, { -5656, 10, -4 }, { 68817, 10, -4 }, { 68479, 10, -4 }, { 79687, 10, -4 }, { 89374, 10, -4 }, { 57268, 10, -4 }, { 92628, 10, -4 }, { 53393, 10, -4 }, { 73822, 10, -4 }, { 34407, 10, -4 }, { 25489, 10, -4 }, { 11946, 10, -4 }, { 7794, 10, -4 }, { 17503, 10, -4 }, { 2419, 10, -4 }, { -26846, 10, -4 }, { -11882, 10, -4 }, { -3257, 10, -4 }, { -13683, 10, -4 }, { -36449, 10, -4 }, { -1059, 10, -4 }, { -30585, 10, -4 }, { -28201, 10, -4 }, { -12407, 10, -4 }, { -36848, 10, -4 }, { -44782, 10, -4 }, { 227, 10, -4 }, { -10207, 10, -4 }, { -15881, 10, -4 }, { -45576, 10, -4 }, { -53511, 10, -4 }, { -53909, 10, -4 }, { -62419, 10, -4 }, { -45992, 10, -4 }, { 64741, 10, -4 }, { 69646, 10, -4 }, { 79558, 10, -4 }, { 78628, 10, -4 }, { 89896, 10, -4 }, { 96366, 10, -4 }, { 52188, 10, -4 }, { 60975, 10, -4 }, { 101115, 10, -4 }, { 9489, 10, -3 }, { 48215, 10, -4 }, { 51661, 10, -4 }, { 72399, 10, -4 }, { 8446, 10, -3 }, { 28703, 10, -4 }, { 70262, 10, -4 }, { 14959, 10, -4 }, { -19088, 10, -4 }, { -6881, 10, -4 }, { -20424, 10, -4 }, { 3378, 10, -4 }, { -24867, 10, -4 }, { -41224, 10, -4 }, { -28481, 10, -4 }, { -20169, 10, -4 }, { -28086, 10, -4 }, { -37671, 10, -4 }, { -30227, 10, -4 }, { -44747, 10, -4 }, { -16917, 10, -4 }, { -5086, 10, -4 }, { -2565, 10, -4 }, { 10931, 10, -4 }, { -12893, 10, -4 }, { -60708, 10, -4 } }, y { { -43487, 10, -4 }, { 6538, 10, -4 }, { -14271, 10, -4 }, { -975, 10, -4 }, { -4621, 10, -4 }, { -9269, 10, -4 }, { -22555, 10, -4 }, { -25635, 10, -4 }, { 29724, 10, -4 }, { -4074, 10, -4 }, { 3346, 10, -4 }, { 18961, 10, -4 }, { 14734, 10, -4 }, { 6365, 10, -4 }, { -8469, 10, -4 }, { 16188, 10, -4 }, { 486, 10, -4 }, { 13312, 10, -4 }, { 8666, 10, -4 }, { -961, 10, -3 }, { -21981, 10, -4 }, { 6219, 10, -4 }, { -4314, 10, -4 }, { -1594, 10, -4 }, { 11392, 10, -4 }, { 21221, 10, -4 }, { -12453, 10, -4 }, { 28421, 10, -4 }, { 24353, 10, -4 }, { -15668, 10, -4 }, { 8345, 10, -4 }, { 16534, 10, -4 }, { -19723, 10, -4 }, { 3816, 10, -3 }, { 36704, 10, -4 }, { -26154, 10, -4 }, { 9252, 10, -4 }, { 13011, 10, -4 }, { -8103, 10, -4 }, { -30211, 10, -4 }, { -33427, 10, -4 }, { -1555, 10, -4 }, { 2206, 10, -4 }, { -5078, 10, -4 }, { -1565, 10, -4 }, { -9349, 10, -4 }, { 1424, 10, -4 }, { -1121, 10, -4 }, { 25297, 10, -4 }, { 19109, 10, -4 }, { 6868, 10, -4 }, { -7842, 10, -4 }, { 20008, 10, -4 }, { 19471, 10, -4 }, { 15394, 10, -4 }, { 2118, 10, -4 }, { -13015, 10, -4 }, { -17059, 10, -4 }, { -29785, 10, -4 }, { -21429, 10, -4 }, { -14423, 10, -4 }, { -34238, 10, -4 }, { 31544, 10, -4 }, { 15552, 10, -4 }, { 3517, 10, -4 }, { 929, 10, -4 }, { -17499, 10, -4 }, { 47498, 10, -4 }, { 40828, 10, -4 }, { 34071, 10, -4 }, { 4416, 10, -3 }, { 31348, 10, -4 }, { 42267, 10, -4 }, { 11811, 10, -4 }, { 18545, 10, -4 }, { -28808, 10, -4 }, { -12026, 10, -4 }, { 2435, 10, -4 }, { -8881, 10, -4 }, { -35894, 10, -4 }, { -13506, 10, -4 } }, z { { 66, 10, -3 }, { -31041, 10, -4 }, { -24752, 10, -4 }, { -17126, 10, -4 }, { 35737, 10, -4 }, { 32462, 10, -4 }, { 24814, 10, -4 }, { -2511, 10, -3 }, { 9946, 10, -4 }, { 3391, 10, -4 }, { -1421, 10, -4 }, { -5685, 10, -4 }, { -7819, 10, -4 }, { 11168, 10, -4 }, { -8582, 10, -4 }, { 15588, 10, -4 }, { 801, 10, -4 }, { 3857, 10, -4 }, { 13145, 10, -4 }, { -5605, 10, -4 }, { -13407, 10, -4 }, { -3035, 10, -4 }, { -1801, 10, -4 }, { -3388, 10, -4 }, { -6123, 10, -4 }, { -7163, 10, -4 }, { -2142, 10, -4 }, { -878, 10, -4 }, { 892, 10, -4 }, { 10189, 10, -4 }, { -18694, 10, -4 }, { 52, 10, -3 }, { -13528, 10, -4 }, { 10663, 10, -4 }, { -13881, 10, -4 }, { 11133, 10, -4 }, { 12411, 10, -4 }, { -10099, 10, -4 }, { 22605, 10, -4 }, { -12583, 10, -4 }, { -252, 10, -4 }, { 13682, 10, -4 }, { -8827, 10, -4 }, { 3063, 10, -4 }, { -2018, 10, -3 }, { 26393, 10, -4 }, { 20092, 10, -4 }, { -16681, 10, -4 }, { 9481, 10, -4 }, { 26082, 10, -4 }, { -8109, 10, -4 }, { -387, 10, -4 }, { 10913, 10, -4 }, { -4433, 10, -4 }, { 11613, 10, -4 }, { 2165, 10, -3 }, { -14658, 10, -4 }, { 2273, 10, -4 }, { -5849, 10, -4 }, { -15921, 10, -4 }, { 519, 10, -4 }, { -28001, 10, -4 }, { -9385, 10, -4 }, { -24613, 10, -4 }, { -25775, 10, -4 }, { -14411, 10, -4 }, { -23205, 10, -4 }, { 9913, 10, -4 }, { 10372, 10, -4 }, { 20611, 10, -4 }, { -14478, 10, -4 }, { -23324, 10, -4 }, { -13867, 10, -4 }, { 20633, 10, -4 }, { -19416, 10, -4 }, { 20656, 10, -4 }, { 3135, 10, -3 }, { 21665, 10, -4 }, { 24764, 10, -4 }, { -21439, 10, -4 }, { 4052, 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 "03878FF100000001" }, { 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 { 166736, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55913, 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 { "10462385 53 18060698386510247830", "11007060 377 18343300349305909630", "11135926 11 17968095288125410713", "11136131 41 17970337136258077506", "11146851 88 18187359948191563853", "11578080 2 17559104604764924952", "12082328 90 15267346215033463252", "12106331 60 18334297539502587665", "12156800 1 17546123818254222587", "12539745 222 16370727071551538059", "13383668 90 15357693102688682043", "13782708 43 18130232537037711572", "13811026 1 18261110798287903089", "14340393 34 17704073962683066382", "15328829 1 17603298255167847066", "15361156 5 18263375840530546406", "19301679 30 18193844966931266466", "19958102 18 18342182141859905686", "23569943 247 17771912623848408390", "3383291 50 18335424577776392842", "3504750 166 18197216056423124542", "4403749 210 18335415738644234316", "57527452 28 18131345341895425415", "6009941 240 16950277416641434443", "6376802 137 17561083626657849617", "6691757 9 18130789001253444530" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 86408, 10, -2 }, { 223, 10, -1 }, { 384, 10, -2 }, { 25, 10, -1 }, { 4377, 10, -2 }, { 31, 10, -2 }, { -97, 10, -2 }, { 38, 10, -2 }, { 44, 10, -2 }, { -275, 10, -2 }, { 32, 10, -2 }, { -431, 10, -2 }, { 93, 10, -2 }, { 315, 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 { 1879663, 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 { 4748, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 29, 6, 31, 36, 24, 15, 8, 35, 34, 39, 3, 4, 26, 11, 33, 17, 13, 16, 32, 12, 27, 22, 28, 5, 14, 37, 38, 25, 7, 2, 30, 9, 23, 21, 10, 20, 19 } } } } }, 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 { "49", "1 -0.19", "10 -0.81", "11 -0.84", "12 -0.62", "13 -0.48", "14 0.27", "15 0.27", "17 0.27", "18 0.37", "2 -0.34", "20 0.37", "21 0.28", "22 0.41", "23 -0.15", "25 0.12", "26 0.16", "28 0.2", "29 0.57", "3 -0.34", "30 -0.14", "31 0.3", "32 -0.14", "33 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.14", "4 -0.34", "40 -0.15", "41 0.19", "42 -0.14", "43 -0.14", "44 -0.15", "45 1.16", "46 1.16", "5 -0.34", "6 -0.34", "61 0.15", "62 0.4", "63 0.15", "67 0.15", "7 -0.34", "74 0.15", "75 0.15", "76 0.15", "8 -0.68", "80 0.15", "81 0.15", "9 -0.57" } }, { 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 { 104, 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 { "11", "1 10 cation", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "3 11 12 22 cation", "3 28 34 35 hydrophobe", "5 10 14 16 17 19 rings", "6 10 11 14 15 18 20 rings", "6 12 22 23 24 25 26 rings", "6 27 30 33 36 40 41 rings", "6 32 37 38 42 43 44 rings" } } }, count { heavy-atom 46, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }