PC-Compounds ::= { { id { id cid 60194061 }, 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 { s, o, o, 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, 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, 1, 1, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 2, 3, 7, 25, 21, 60, 18, 31, 32, 11, 12, 13, 15, 18, 16, 19, 40, 11, 12, 13, 14, 33, 34, 35, 36, 37, 38, 16, 17, 16, 21, 39, 19, 24, 20, 28, 22, 23, 41, 42, 43, 26, 44, 45, 27, 46, 47, 30, 48, 49, 50, 51, 29, 52, 53, 29, 54, 55, 31, 56, 57, 58, 31, 59, 61, 62, 63 }, order { double, double, 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, double, 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, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 8, top 16, bottom 21, below 39, 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 { { 2574, 10, -4 }, { -947, 10, -3 }, { 2763, 10, -4 }, { -10191, 10, -4 }, { -35271, 10, -4 }, { 5923, 10, -3 }, { 9075, 10, -4 }, { -1682, 10, -3 }, { 12709, 10, -4 }, { 3542, 10, -4 }, { 2146, 10, -4 }, { 11964, 10, -4 }, { -9461, 10, -4 }, { 10991, 10, -4 }, { -10278, 10, -4 }, { 4081, 10, -4 }, { 2413, 10, -3 }, { -29623, 10, -4 }, { 24983, 10, -4 }, { -36643, 10, -4 }, { -11967, 10, -4 }, { -5176, 10, -3 }, { -32821, 10, -4 }, { 35441, 10, -4 }, { 15316, 10, -4 }, { -59345, 10, -4 }, { -40449, 10, -4 }, { 36631, 10, -4 }, { -55533, 10, -4 }, { 4714, 10, -3 }, { 47718, 10, -4 }, { 59198, 10, -4 }, { -8104, 10, -4 }, { 7718, 10, -4 }, { 2269, 10, -3 }, { 8148, 10, -4 }, { -7306, 10, -4 }, { -15611, 10, -4 }, { -1448, 10, -3 }, { 10404, 10, -4 }, { -34071, 10, -4 }, { -22081, 10, -4 }, { -4783, 10, -4 }, { -55258, 10, -4 }, { -54311, 10, -4 }, { -22052, 10, -4 }, { -34967, 10, -4 }, { 35233, 10, -4 }, { 12777, 10, -4 }, { 15764, 10, -4 }, { 24838, 10, -4 }, { -57189, 10, -4 }, { -70133, 10, -4 }, { -38017, 10, -4 }, { -37196, 10, -4 }, { 3642, 10, -3 }, { -60636, 10, -4 }, { -58998, 10, -4 }, { 55828, 10, -4 }, { -11378, 10, -4 }, { 69137, 10, -4 }, { 52018, 10, -4 }, { 57666, 10, -4 } }, y { { 48609, 10, -4 }, { 49137, 10, -4 }, { 52939, 10, -4 }, { -31858, 10, -4 }, { 12652, 10, -4 }, { -24006, 10, -4 }, { 32683, 10, -4 }, { 92, 10, -4 }, { -22305, 10, -4 }, { 13287, 10, -4 }, { 20497, 10, -4 }, { 25423, 10, -4 }, { 1206, 10, -3 }, { -302, 10, -4 }, { -13146, 10, -4 }, { -11839, 10, -4 }, { -3669, 10, -4 }, { 1749, 10, -4 }, { -17626, 10, -4 }, { -10648, 10, -4 }, { -17823, 10, -4 }, { -897, 10, -3 }, { -13489, 10, -4 }, { 341, 10, -3 }, { 57376, 10, -4 }, { -20993, 10, -4 }, { -25483, 10, -4 }, { -24728, 10, -4 }, { -2382, 10, -3 }, { -3582, 10, -4 }, { -17437, 10, -4 }, { -38192, 10, -4 }, { 22516, 10, -4 }, { 16223, 10, -4 }, { 23897, 10, -4 }, { 30696, 10, -4 }, { 10723, 10, -4 }, { 21066, 10, -4 }, { -20634, 10, -4 }, { -32051, 10, -4 }, { -19195, 10, -4 }, { -15667, 10, -4 }, { -13093, 10, -4 }, { 26, 10, -4 }, { -7595, 10, -4 }, { -15285, 10, -4 }, { -4682, 10, -4 }, { 14204, 10, -4 }, { 68001, 10, -4 }, { 539, 10, -2 }, { 55806, 10, -4 }, { -29829, 10, -4 }, { -19189, 10, -4 }, { -26804, 10, -4 }, { -34587, 10, -4 }, { -35506, 10, -4 }, { -3288, 10, -3 }, { -15576, 10, -4 }, { 1949, 10, -4 }, { -34634, 10, -4 }, { -41754, 10, -4 }, { -4292, 10, -3 }, { -41187, 10, -4 } }, z { { -3831, 10, -4 }, { 4155, 10, -4 }, { -17627, 10, -4 }, { 25839, 10, -4 }, { 2229, 10, -4 }, { -9464, 10, -4 }, { -3005, 10, -4 }, { 8842, 10, -4 }, { 5469, 10, -4 }, { 5268, 10, -4 }, { -8363, 10, -4 }, { 9812, 10, -4 }, { 13434, 10, -4 }, { 4353, 10, -4 }, { 10983, 10, -4 }, { 7163, 10, -4 }, { 285, 10, -4 }, { 3441, 10, -4 }, { 1237, 10, -4 }, { -1179, 10, -4 }, { 25428, 10, -4 }, { 421, 10, -4 }, { -15715, 10, -4 }, { -4279, 10, -4 }, { 4856, 10, -4 }, { -5143, 10, -4 }, { -21279, 10, -4 }, { -1917, 10, -4 }, { -19647, 10, -4 }, { -7477, 10, -4 }, { -6271, 10, -4 }, { -802, 10, -3 }, { -11631, 10, -4 }, { -16765, 10, -4 }, { 11232, 10, -4 }, { 18625, 10, -4 }, { 24104, 10, -4 }, { 12462, 10, -4 }, { 4234, 10, -4 }, { 6839, 10, -4 }, { 5139, 10, -4 }, { 29041, 10, -4 }, { 32214, 10, -4 }, { -4811, 10, -4 }, { 11002, 10, -4 }, { -1667, 10, -3 }, { -21918, 10, -4 }, { -5431, 10, -4 }, { 4691, 10, -4 }, { 15188, 10, -4 }, { -248, 10, -4 }, { 989, 10, -4 }, { -4452, 10, -4 }, { -31882, 10, -4 }, { -16094, 10, -4 }, { -882, 10, -4 }, { -23103, 10, -4 }, { -26001, 10, -4 }, { -10965, 10, -4 }, { 35082, 10, -4 }, { -10924, 10, -4 }, { -14808, 10, -4 }, { 2404, 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 "03967D0D00000001" }, { 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 { 750552, 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 { 66173, 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 { "10622 236 17200487896898641159", "10930396 42 18048002394917599552", "11045515 52 18340485577794733348", "11115154 58 18410288095713596125", "11763715 3 18338535040510538612", "12788726 201 18045785576789255928", "13149001 5 17968944226602252635", "13590594 115 18411144606512945761", "14068700 675 17917712413470527875", "14347332 77 18194683662290701150", "14556957 393 18117303414124273630", "14739800 52 12902090068235940591", "14955137 171 18263669319276204977", "15021287 119 18341626906200134427", "15361156 5 18049750454854347894", "15439362 3 18122340439805096133", "15775530 1 17610067041325911763", "15878777 1 16843071803039071993", "16087824 20 17977953380880314961", "16988056 13 18264192764210550269", "19319366 153 17607811595770657953", "20775438 99 17836625780538827407", "21344244 246 18196649824934347326", "23536364 44 18189325793161124415", "23559900 14 18192148411413773147", "238 59 17979639257814841047", "23929065 36 18121198898075046842", "24771293 8 18271518814634200904", "24771750 20 17539706002552016764", "255183 313 17766299586280119712", "283562 15 18117565028929704522", "4015057 19 18334866064244489930", "4017518 198 17694782222884389156", "4353968 344 18267870485372956662", "4409770 3 17906731406234246933", "46194498 28 18119227696806495495", "5080951 261 17699264596244942494", "5969126 39 18339641136476283118", "6004065 56 18194958763313742240", "6700243 42 17700724803494350564", "70251023 43 18268986652324366295", "9981440 41 17330263382682917401" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6181, 10, -1 }, { 1088, 10, -2 }, { 693, 10, -2 }, { 173, 10, -2 }, { 334, 10, -2 }, { 1307, 10, -2 }, { -42, 10, -2 }, { -1584, 10, -2 }, { 622, 10, -2 }, { -581, 10, -2 }, { 15, 10, -1 }, { 156, 10, -2 }, { -106, 10, -2 }, { -24, 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 { 1318454, 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 { 3492, 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 { 1, 20, 28, 8, 17, 13, 14, 19, 15, 3, 22, 2, 27, 18, 9, 7, 21, 6, 26, 5, 4, 11, 25, 10, 24, 12, 16, 23, 29 } } } } }, 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 { "31", "1 1.33", "10 0.16", "11 0.31", "12 0.31", "13 0.3", "14 -0.16", "15 0.48", "16 -0.33", "18 0.57", "19 -0.15", "2 -0.65", "20 0.06", "21 0.28", "24 -0.15", "25 0.11", "28 -0.15", "3 -0.65", "30 -0.15", "31 0.08", "32 0.28", "4 -0.68", "40 0.27", "48 0.15", "5 -0.57", "56 0.15", "59 0.15", "6 -0.36", "60 0.4", "7 -0.75", "8 -0.66", "9 0.03" } }, { 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 { 74, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 9 cation", "1 9 donor", "4 7 10 11 12 rings", "5 9 14 16 17 19 rings", "6 17 19 24 28 30 31 rings", "6 20 22 23 26 27 29 rings", "6 8 10 13 14 15 16 rings" } } }, count { heavy-atom 32, 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 } } }