PC-Compounds ::= { { id { id cid 46505615 }, 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 }, element { s, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 23, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 35, 35, 36, 36, 38, 38, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 21, 22, 25, 34, 38, 34, 37, 40, 14, 15, 16, 19, 20, 21, 21, 22, 24, 25, 31, 64, 12, 13, 18, 41, 14, 42, 43, 15, 44, 45, 46, 47, 48, 49, 17, 50, 51, 19, 52, 53, 54, 55, 56, 57, 58, 22, 23, 59, 25, 60, 61, 26, 27, 28, 62, 29, 63, 30, 65, 30, 66, 34, 32, 33, 35, 67, 36, 68, 37, 69, 37, 70, 39, 71, 72, 73, 74, 75, 76, 77, 78 }, order { double, double, double, 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, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 8, top 22, bottom 23, below 59, 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 }, conformers { { x { { 18709, 10, -4 }, { -4563, 10, -4 }, { 2347, 10, -4 }, { -42984, 10, -4 }, { -27677, 10, -4 }, { -59419, 10, -4 }, { 53475, 10, -4 }, { 20757, 10, -4 }, { 4108, 10, -4 }, { -14585, 10, -4 }, { 71392, 10, -4 }, { 71369, 10, -4 }, { 57711, 10, -4 }, { 66748, 10, -4 }, { 53538, 10, -4 }, { 48975, 10, -4 }, { 44241, 10, -4 }, { 75044, 10, -4 }, { 32462, 10, -4 }, { 13891, 10, -4 }, { 14546, 10, -4 }, { 3186, 10, -4 }, { 7592, 10, -4 }, { -4661, 10, -4 }, { -1649, 10, -4 }, { -251, 10, -4 }, { -17642, 10, -4 }, { -8823, 10, -4 }, { -26212, 10, -4 }, { -21803, 10, -4 }, { -25982, 10, -4 }, { -38279, 10, -4 }, { -24922, 10, -4 }, { -30732, 10, -4 }, { -49514, 10, -4 }, { -36157, 10, -4 }, { -48453, 10, -4 }, { -52684, 10, -4 }, { -6548, 10, -3 }, { -57621, 10, -4 }, { 78972, 10, -4 }, { 64762, 10, -4 }, { 81434, 10, -4 }, { 5802, 10, -3 }, { 50131, 10, -4 }, { 66596, 10, -4 }, { 74157, 10, -4 }, { 43494, 10, -4 }, { 60277, 10, -4 }, { 40605, 10, -4 }, { 56888, 10, -4 }, { 4146, 10, -3 }, { 52458, 10, -4 }, { 75288, 10, -4 }, { 84934, 10, -4 }, { 67803, 10, -4 }, { 35552, 10, -4 }, { 29647, 10, -4 }, { 20621, 10, -4 }, { 2038, 10, -4 }, { 15295, 10, -4 }, { 9993, 10, -4 }, { -217, 10, -2 }, { -16295, 10, -4 }, { -512, 10, -3 }, { -36269, 10, -4 }, { -39238, 10, -4 }, { -15752, 10, -4 }, { -59066, 10, -4 }, { -34639, 10, -4 }, { -54614, 10, -4 }, { -48833, 10, -4 }, { -73132, 10, -4 }, { -69338, 10, -4 }, { -63652, 10, -4 }, { -6735, 10, -3 }, { -50731, 10, -4 }, { -54609, 10, -4 } }, y { { 1594, 10, -4 }, { -4214, 10, -4 }, { -37716, 10, -4 }, { 43482, 10, -4 }, { 55201, 10, -4 }, { -30908, 10, -4 }, { 73, 10, -3 }, { -1336, 10, -3 }, { 1837, 10, -4 }, { -28459, 10, -4 }, { 1583, 10, -3 }, { 515, 10, -4 }, { 21183, 10, -4 }, { -4565, 10, -4 }, { 15416, 10, -4 }, { -4621, 10, -4 }, { -19137, 10, -4 }, { 20824, 10, -4 }, { -21175, 10, -4 }, { -16346, 10, -4 }, { -2948, 10, -4 }, { -5617, 10, -4 }, { -3017, 10, -3 }, { 12782, 10, -4 }, { -32662, 10, -4 }, { 23512, 10, -4 }, { 12736, 10, -4 }, { 34193, 10, -4 }, { 23418, 10, -4 }, { 34149, 10, -4 }, { -29083, 10, -4 }, { -24381, 10, -4 }, { -34399, 10, -4 }, { 4529, 10, -3 }, { -24993, 10, -4 }, { -35011, 10, -4 }, { -30308, 10, -4 }, { 53817, 10, -4 }, { 50024, 10, -4 }, { -36461, 10, -4 }, { 19539, 10, -4 }, { -3507, 10, -4 }, { -3307, 10, -4 }, { 32125, 10, -4 }, { 18673, 10, -4 }, { -15499, 10, -4 }, { -1789, 10, -4 }, { 19171, 10, -4 }, { 19134, 10, -4 }, { 133, 10, -3 }, { -3918, 10, -4 }, { -22609, 10, -4 }, { -25688, 10, -4 }, { 31769, 10, -4 }, { 17173, 10, -4 }, { 17423, 10, -4 }, { -18761, 10, -4 }, { -31752, 10, -4 }, { -14674, 10, -4 }, { -31609, 10, -4 }, { -37968, 10, -4 }, { 24663, 10, -4 }, { 4397, 10, -4 }, { -24477, 10, -4 }, { 42568, 10, -4 }, { 22903, 10, -4 }, { -20204, 10, -4 }, { -38222, 10, -4 }, { -2131, 10, -3 }, { -39255, 10, -4 }, { 54962, 10, -4 }, { 63249, 10, -4 }, { 57723, 10, -4 }, { 40508, 10, -4 }, { 48659, 10, -4 }, { -36155, 10, -4 }, { -30444, 10, -4 }, { -4698, 10, -3 } }, z { { 15302, 10, -4 }, { -29429, 10, -4 }, { 2043, 10, -4 }, { -3435, 10, -4 }, { 9145, 10, -4 }, { 21545, 10, -4 }, { -1542, 10, -4 }, { -7534, 10, -4 }, { -8354, 10, -4 }, { -1135, 10, -3 }, { 16078, 10, -4 }, { 1554, 10, -3 }, { 11716, 10, -4 }, { 1867, 10, -4 }, { -1828, 10, -4 }, { -14391, 10, -4 }, { -13204, 10, -4 }, { 30029, 10, -4 }, { -3695, 10, -4 }, { -19923, 10, -4 }, { -311, 10, -4 }, { -20033, 10, -4 }, { -20214, 10, -4 }, { -5661, 10, -4 }, { -8394, 10, -4 }, { 2086, 10, -4 }, { -10768, 10, -4 }, { 4726, 10, -4 }, { -8127, 10, -4 }, { -382, 10, -4 }, { -2983, 10, -4 }, { -7592, 10, -4 }, { 987, 10, -3 }, { 2381, 10, -4 }, { 649, 10, -4 }, { 18113, 10, -4 }, { 13503, 10, -4 }, { -1431, 10, -4 }, { -8576, 10, -4 }, { 34565, 10, -4 }, { 9049, 10, -4 }, { 23334, 10, -4 }, { 17627, 10, -4 }, { 11059, 10, -4 }, { 19248, 10, -4 }, { 2402, 10, -4 }, { -5748, 10, -4 }, { -4137, 10, -4 }, { -966, 10, -3 }, { -18261, 10, -4 }, { -21969, 10, -4 }, { -23233, 10, -4 }, { -10108, 10, -4 }, { 30287, 10, -4 }, { 32988, 10, -4 }, { 37509, 10, -4 }, { 6505, 10, -4 }, { -3552, 10, -4 }, { -28384, 10, -4 }, { -29567, 10, -4 }, { -20075, 10, -4 }, { 5389, 10, -4 }, { -16395, 10, -4 }, { -20557, 10, -4 }, { 10584, 10, -4 }, { -12205, 10, -4 }, { -17582, 10, -4 }, { 14129, 10, -4 }, { -2994, 10, -4 }, { 2798, 10, -3 }, { 9292, 10, -4 }, { -5461, 10, -4 }, { -7249, 10, -4 }, { -4774, 10, -4 }, { -19285, 10, -4 }, { 39579, 10, -4 }, { 4059, 10, -3 }, { 34074, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C59E8F00000002" }, { 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 { 1172221, 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 { 55824, 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 { "11456790 92 17969799647624966259", "12422481 6 18057887051183910546", "12788726 201 18334572473260210066", "12925494 130 18270110207279227220", "13540713 4 18200884968116646350", "14028597 1 17749660887713202330", "14190465 44 18339354146693129020", "14394314 77 17476082805524856468", "14705955 166 18337378461910601050", "15131766 46 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label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4434, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 59, 84, 1, 26, 97, 9, 70, 50, 46, 38, 30, 37, 76, 19, 51, 58, 108, 31, 104, 25, 86, 105, 74, 21, 75, 69, 88, 49, 94, 62, 44, 85, 79, 66, 65, 10, 12, 103, 72, 99, 47, 18, 89, 80, 78, 67, 57, 40, 106, 8, 61, 14, 100, 22, 95, 81, 83, 56, 3, 73, 64, 27, 32, 41, 101, 7, 55, 35, 54, 107, 90, 5, 23, 15, 91, 93, 82, 33, 29, 43, 52, 36, 77, 17, 11, 34, 96, 92, 98, 102, 24, 13, 60, 39, 4, 20, 48, 71, 63, 87, 45, 6, 16, 68, 53, 42, 28 } } } } }, 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 { "43", "1 -0.38", "10 -0.55", "14 0.27", "15 0.27", "16 0.27", "19 0.3", "2 -0.57", "20 0.36", "21 0.5", "22 0.57", "23 0.06", "24 0.12", "25 0.57", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.09", "31 0.12", "32 -0.15", "33 -0.15", "34 0.63", "35 -0.15", "36 -0.15", "37 0.08", "38 0.28", "4 -0.43", "40 0.28", "5 -0.57", "6 -0.36", "62 0.15", "63 0.15", "64 0.37", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.81", "70 0.15", "8 -0.66", "9 -0.24" } }, { 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 { 148, 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 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "5 8 9 20 21 22 rings", "6 24 26 27 28 29 30 rings", "6 31 32 33 35 36 37 rings", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }