PC-Compounds ::= { { id { id cid 52914826 }, 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, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 27, 23, 28, 24, 29, 8, 9, 12, 10, 11, 13, 12, 19, 17, 19, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 15, 16, 17, 18, 20, 22, 38, 21, 23, 39, 26, 25, 40, 24, 41, 25, 42, 24, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 { { -41635, 10, -4 }, { 40862, 10, -4 }, { 61021, 10, -4 }, { 326, 10, -4 }, { -27041, 10, -4 }, { 8144, 10, -4 }, { 31022, 10, -4 }, { -4734, 10, -4 }, { -9252, 10, -4 }, { -17299, 10, -4 }, { -21949, 10, -4 }, { 10813, 10, -4 }, { -40553, 10, -4 }, { 23249, 10, -4 }, { -47656, 10, -4 }, { -46905, 10, -4 }, { 33345, 10, -4 }, { 25792, 10, -4 }, { 1855, 10, -3 }, { -61112, 10, -4 }, { 4593, 10, -3 }, { -60361, 10, -4 }, { 38461, 10, -4 }, { 48539, 10, -4 }, { -67465, 10, -4 }, { 1605, 10, -3 }, { -49681, 10, -4 }, { 29962, 10, -4 }, { 63578, 10, -4 }, { -7109, 10, -4 }, { 2392, 10, -4 }, { -5041, 10, -4 }, { -11715, 10, -4 }, { -21287, 10, -4 }, { -14675, 10, -4 }, { -19768, 10, -4 }, { -29363, 10, -4 }, { -41697, 10, -4 }, { 18077, 10, -4 }, { -67272, 10, -4 }, { 53948, 10, -4 }, { -65301, 10, -4 }, { -7794, 10, -3 }, { 21964, 10, -4 }, { 5485, 10, -4 }, { 18884, 10, -4 }, { -43294, 10, -4 }, { -57909, 10, -4 }, { -53142, 10, -4 }, { 3361, 10, -3 }, { 2678, 10, -3 }, { 21679, 10, -4 }, { 73895, 10, -4 }, { 56879, 10, -4 }, { 62399, 10, -4 } }, y { { 22549, 10, -4 }, { 27873, 10, -4 }, { 11125, 10, -4 }, { -2156, 10, -4 }, { -992, 10, -4 }, { -23074, 10, -4 }, { -25855, 10, -4 }, { 9363, 10, -4 }, { -7347, 10, -4 }, { 532, 10, -3 }, { -11805, 10, -4 }, { -10033, 10, -4 }, { -14, 10, -2 }, { -4206, 10, -4 }, { 10389, 10, -4 }, { -13742, 10, -4 }, { -12783, 10, -4 }, { 9446, 10, -4 }, { -30291, 10, -4 }, { 9836, 10, -4 }, { -7314, 10, -4 }, { -14295, 10, -4 }, { 14643, 10, -4 }, { 6253, 10, -4 }, { -2506, 10, -4 }, { -44798, 10, -4 }, { 34052, 10, -4 }, { 35763, 10, -4 }, { 15986, 10, -4 }, { 17476, 10, -4 }, { 13307, 10, -4 }, { -15606, 10, -4 }, { 633, 10, -4 }, { 14171, 10, -4 }, { -1882, 10, -4 }, { -20667, 10, -4 }, { -14591, 10, -4 }, { -23157, 10, -4 }, { 15617, 10, -4 }, { 18552, 10, -4 }, { -13737, 10, -4 }, { -23904, 10, -4 }, { -2951, 10, -4 }, { -50791, 10, -4 }, { -47297, 10, -4 }, { -47475, 10, -4 }, { 42823, 10, -4 }, { 34877, 10, -4 }, { 34379, 10, -4 }, { 46047, 10, -4 }, { 32642, 10, -4 }, { 35979, 10, -4 }, { 19587, 10, -4 }, { 24301, 10, -4 }, { 7959, 10, -4 } }, z { { -1342, 10, -4 }, { 4405, 10, -4 }, { -4827, 10, -4 }, { 9446, 10, -4 }, { 3283, 10, -4 }, { 2813, 10, -4 }, { -4225, 10, -4 }, { 1975, 10, -4 }, { 19248, 10, -4 }, { -5761, 10, -4 }, { 11911, 10, -4 }, { 4828, 10, -4 }, { -369, 10, -4 }, { 256, 10, -3 }, { -2629, 10, -4 }, { -1741, 10, -4 }, { -2105, 10, -4 }, { 474, 10, -3 }, { -165, 10, -3 }, { -6264, 10, -4 }, { -4491, 10, -4 }, { -5374, 10, -4 }, { 2273, 10, -4 }, { -2348, 10, -4 }, { -7636, 10, -4 }, { -4032, 10, -4 }, { -385, 10, -3 }, { 9151, 10, -4 }, { -17988, 10, -4 }, { 8969, 10, -4 }, { -5336, 10, -4 }, { 25102, 10, -4 }, { 26367, 10, -4 }, { -10802, 10, -4 }, { -13622, 10, -4 }, { 5824, 10, -4 }, { 19505, 10, -4 }, { -263, 10, -4 }, { 9107, 10, -4 }, { -8185, 10, -4 }, { -8105, 10, -4 }, { -6488, 10, -4 }, { -10475, 10, -4 }, { 2955, 10, -4 }, { -2642, 10, -4 }, { -14256, 10, -4 }, { -2367, 10, -4 }, { 3333, 10, -4 }, { -14237, 10, -4 }, { 10067, 10, -4 }, { 19157, 10, -4 }, { 1984, 10, -4 }, { -18366, 10, -4 }, { -20397, 10, -4 }, { -25336, 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 "03276A8A0000000E" }, { 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 { 1480139, 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 { 50929, 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 { "10411042 1 17907296555897277782", "10595046 47 18410853236036943431", "10693767 8 17917438562831194014", "10906281 52 17822589251561963508", "11719270 70 18341043048109136490", "12107183 9 17550672115310674497", "12236239 1 17346886645263427546", "12730499 353 18409735070786075802", "12788726 201 17131838621254633987", "13402501 40 18333449859034880268", "1361 2 18338512066218833653", "13668630 136 16773801424086031541", "13911987 19 18339939211316716380", "14528608 73 18411980282182926983", "14931854 50 18271824427664575524", "15003188 100 18339361975954227228", "15082195 135 18342734074836817961", "15183329 4 18341611504051830033", "15961568 22 17894631460990458885", "16989378 47 16700352814890530774", "16993438 75 18118406378659205779", "17844677 252 18341897355674139625", "17980427 23 17096093618099451942", "18608769 82 18261117417909147411", "21033648 29 18266735969149872672", "21315763 129 18410286995579430201", "21344244 246 18059869320599924918", "21521239 73 17561095696201545646", "21859007 373 18338223973415523160", "221357 26 18342174474963584296", "22393880 68 18201997780492980038", "23516275 137 17416431847418576127", "23522609 53 17632031814380996121", "23559900 14 18125430926187561595", "23576562 1 17974018533526971276", "239999 70 18202565055689751110", "3103668 31 17979357791260644086", "335352 9 18411986888981890548", "3472631 163 16878230860964726276", "34797466 226 18131355215524033133", "4058900 60 18260557714317998858", "4073 2 18187089447072546539", "484989 97 18197506340250535450", "497634 4 18343864395225318013", "5283173 99 18409164385981500825", "53794403 172 18119532287065902812", "59755656 215 18409448102440451636", "6669772 16 17200213035343131056" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55927, 10, -2 }, { 1595, 10, -2 }, { 396, 10, -2 }, { 109, 10, -2 }, { 1047, 10, -2 }, { 93, 10, -2 }, { 12, 10, -2 }, { -758, 10, -2 }, { -636, 10, -2 }, { -254, 10, -2 }, { -18, 10, -2 }, { -45, 10, -2 }, { -12, 10, -2 }, { 45, 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 { 1213467, 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 { 3049, 10, -1 } } } } }, data { { urn { 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 { 14, 28, 31, 82, 19, 38, 76, 64, 33, 45, 77, 87, 24, 65, 25, 79, 80, 69, 7, 46, 91, 4, 89, 37, 42, 73, 58, 66, 11, 35, 20, 13, 90, 86, 62, 17, 49, 81, 60, 92, 6, 78, 29, 43, 23, 34, 72, 57, 9, 32, 83, 61, 74, 70, 84, 63, 3, 51, 85, 55, 59, 71, 47, 39, 8, 21, 75, 50, 53, 27, 67, 56, 44, 30, 52, 40, 48, 22, 26, 54, 41, 18, 68, 15, 88, 12, 1, 36, 10, 5, 2, 16 } } } } }, 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 { "34", "1 -0.36", "10 0.37", "11 0.37", "12 0.41", "13 0.1", "15 0.08", "16 -0.15", "17 0.31", "18 -0.15", "19 0.48", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "26 0.14", "27 0.28", "28 0.28", "29 0.28", "3 -0.36", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.84", "6 -0.62", "7 -0.62", "8 0.37", "9 0.37" } }, { 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 { 62, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "3 4 6 12 cation", "3 6 7 19 cation", "6 13 15 16 20 22 25 rings", "6 14 17 18 21 23 24 rings", "6 4 5 8 9 10 11 rings", "6 6 7 12 14 17 19 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }