PC-Compounds ::= { { id { id cid 60193622 }, 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 { 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 18, 20, 60, 29, 30, 8, 12, 18, 14, 15, 25, 13, 19, 43, 8, 9, 10, 11, 31, 32, 13, 16, 14, 33, 34, 15, 35, 36, 13, 20, 37, 38, 39, 40, 41, 19, 26, 18, 21, 22, 42, 27, 44, 45, 23, 46, 47, 24, 48, 49, 24, 50, 51, 52, 53, 54, 55, 56, 28, 57, 29, 58, 29, 59, 61, 62, 63 }, order { double, 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, single, single, 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, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 13, bottom 20, below 37, 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, 62, 63 }, conformers { { x { { -39677, 10, -4 }, { -11599, 10, -4 }, { 57842, 10, -4 }, { -20301, 10, -4 }, { 8623, 10, -4 }, { 10702, 10, -4 }, { -263, 10, -4 }, { -13456, 10, -4 }, { 776, 10, -3 }, { -4475, 10, -4 }, { 6672, 10, -4 }, { -12821, 10, -4 }, { 1543, 10, -4 }, { 5756, 10, -4 }, { 14947, 10, -4 }, { 21402, 10, -4 }, { -39637, 10, -4 }, { -33318, 10, -4 }, { 2288, 10, -3 }, { -14522, 10, -4 }, { -36818, 10, -4 }, { -54851, 10, -4 }, { -50461, 10, -4 }, { -59869, 10, -4 }, { 17083, 10, -4 }, { 32804, 10, -4 }, { 3492, 10, -3 }, { 4493, 10, -3 }, { 45975, 10, -4 }, { 58228, 10, -4 }, { -11119, 10, -4 }, { -20279, 10, -4 }, { -13857, 10, -4 }, { -6637, 10, -4 }, { 12869, 10, -4 }, { -1076, 10, -4 }, { -16296, 10, -4 }, { 1398, 10, -4 }, { 14842, 10, -4 }, { 25059, 10, -4 }, { 16174, 10, -4 }, { -36362, 10, -4 }, { 877, 10, -3 }, { -24866, 10, -4 }, { -7935, 10, -4 }, { -31436, 10, -4 }, { -30682, 10, -4 }, { -58671, 10, -4 }, { -58449, 10, -4 }, { -53342, 10, -4 }, { -50504, 10, -4 }, { -58959, 10, -4 }, { -70324, 10, -4 }, { 18906, 10, -4 }, { 12102, 10, -4 }, { 26764, 10, -4 }, { 32504, 10, -4 }, { 34995, 10, -4 }, { 53547, 10, -4 }, { -12786, 10, -4 }, { 68427, 10, -4 }, { 51586, 10, -4 }, { 56236, 10, -4 } }, y { { -11272, 10, -4 }, { 34831, 10, -4 }, { 18931, 10, -4 }, { 918, 10, -4 }, { -41617, 10, -4 }, { 20347, 10, -4 }, { -14697, 10, -4 }, { -10461, 10, -4 }, { -1838, 10, -4 }, { -21337, 10, -4 }, { -24893, 10, -4 }, { 13675, 10, -4 }, { 10582, 10, -4 }, { -31197, 10, -4 }, { -35987, 10, -4 }, { 822, 10, -4 }, { 11214, 10, -4 }, { -721, 10, -4 }, { 14743, 10, -4 }, { 21166, 10, -4 }, { 1119, 10, -3 }, { 10753, 10, -4 }, { 11738, 10, -4 }, { 5345, 10, -4 }, { -52034, 10, -4 }, { -6892, 10, -4 }, { 21102, 10, -4 }, { -717, 10, -4 }, { 13114, 10, -4 }, { 3319, 10, -3 }, { -7383, 10, -4 }, { -19003, 10, -4 }, { -2688, 10, -3 }, { -13738, 10, -4 }, { -19658, 10, -4 }, { -30087, 10, -4 }, { 19915, 10, -4 }, { -35749, 10, -4 }, { -26008, 10, -4 }, { -32491, 10, -4 }, { -43956, 10, -4 }, { 20498, 10, -4 }, { 30269, 10, -4 }, { 20522, 10, -4 }, { 17299, 10, -4 }, { 2157, 10, -4 }, { 19768, 10, -4 }, { 20956, 10, -4 }, { 4832, 10, -4 }, { 22175, 10, -4 }, { 657, 10, -3 }, { -5572, 10, -4 }, { 7966, 10, -4 }, { -60031, 10, -4 }, { -56684, 10, -4 }, { -48122, 10, -4 }, { -17682, 10, -4 }, { 3193, 10, -3 }, { -6913, 10, -4 }, { 39427, 10, -4 }, { 361, 10, -2 }, { 37275, 10, -4 }, { 37438, 10, -4 } }, z { { -4216, 10, -4 }, { -19229, 10, -4 }, { 9491, 10, -4 }, { -836, 10, -3 }, { 1932, 10, -4 }, { -2795, 10, -4 }, { -7102, 10, -4 }, { -14692, 10, -4 }, { -4582, 10, -4 }, { 6245, 10, -4 }, { -16544, 10, -4 }, { -82, 10, -2 }, { -5351, 10, -4 }, { 11815, 10, -4 }, { -10008, 10, -4 }, { -713, 10, -4 }, { 2945, 10, -4 }, { -3544, 10, -4 }, { 5, 10, -3 }, { -21428, 10, -4 }, { 18012, 10, -4 }, { 1439, 10, -4 }, { 24803, 10, -4 }, { 14751, 10, -4 }, { 7759, 10, -4 }, { 2432, 10, -4 }, { 3373, 10, -4 }, { 5797, 10, -4 }, { 6202, 10, -4 }, { 9719, 10, -4 }, { -24977, 10, -4 }, { -15527, 10, -4 }, { 4804, 10, -4 }, { 13868, 10, -4 }, { -2394, 10, -3 }, { -22373, 10, -4 }, { 89, 10, -4 }, { 208, 10, -2 }, { 15033, 10, -4 }, { -7924, 10, -4 }, { -17467, 10, -4 }, { -1793, 10, -4 }, { -2784, 10, -4 }, { -24972, 10, -4 }, { -29283, 10, -4 }, { 21136, 10, -4 }, { 20966, 10, -4 }, { 85, 10, -4 }, { -7034, 10, -4 }, { 26543, 10, -4 }, { 34443, 10, -4 }, { 15071, 10, -4 }, { 16608, 10, -4 }, { 494, 10, -4 }, { 1634, 10, -3 }, { 11095, 10, -4 }, { 2564, 10, -4 }, { 365, 10, -3 }, { 8159, 10, -4 }, { -27715, 10, -4 }, { 12443, 10, -4 }, { 17411, 10, -4 }, { -179, 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 "03967B5600000001" }, { 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 { 81805, 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 { 6107, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10382601 240 18340492162138152623", "10493431 412 18340766047997276436", "10674148 151 17846509106688681924", "10906281 52 18270124651270295404", "11115154 58 16691580176490125615", "11445158 3 17386570305006558589", "11578080 2 17099176399310562558", "11763715 3 13768217016984774854", "12166972 35 11599724025413531848", "12390115 104 18200602530634497052", "12422481 6 18337382725979734184", "12633257 1 17531820167855478825", "12788726 201 17623013808181566079", "13140716 1 18410011082542994463", "13540713 4 17826226299030824589", "13965767 371 17983600519633377977", "14178342 30 18337687415982842183", "14223421 5 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{ label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 13, 21, 17, 15, 10, 18, 8, 23, 20, 24, 16, 22, 5, 11, 6, 12, 3, 9, 2, 4, 19, 14, 7 } } } } }, 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 { "28", "1 -0.57", "12 0.48", "13 -0.33", "14 0.27", "15 0.27", "17 0.06", "18 0.57", "19 -0.15", "2 -0.68", "20 0.28", "25 0.27", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.28", "4 -0.66", "43 0.27", "5 -0.81", "57 0.15", "58 0.15", "59 0.15", "6 0.03", "60 0.4", "7 0.18", "8 0.3", "9 -0.18" } }, { 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 { 66, 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 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "5 17 21 22 23 24 rings", "5 6 9 13 16 19 rings", "6 16 19 26 27 28 29 rings", "6 4 7 8 9 12 13 rings", "6 5 7 10 11 14 15 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 1 } } }