PC-Compounds ::= { { id { id cid 68651829 }, 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 }, element { o, o, o, o, n, n, n, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 16, 43, 16, 17, 28, 14, 15, 16, 12, 17, 42, 18, 20, 19, 22, 19, 46, 47, 28, 29, 53, 30, 33, 13, 14, 35, 15, 36, 37, 38, 39, 40, 41, 18, 19, 21, 22, 23, 25, 44, 24, 45, 26, 28, 27, 48, 27, 49, 50, 30, 51, 52, 31, 32, 54, 34, 55, 34, 56, 57 }, order { single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 13, bottom 14, below 35, 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 }, conformers { { x { { 27837, 10, -4 }, { 15341, 10, -4 }, { -41616, 10, -4 }, { 29849, 10, -4 }, { 5034, 10, -4 }, { -21294, 10, -4 }, { -25513, 10, -4 }, { -48515, 10, -4 }, { -56696, 10, -4 }, { 222, 10, -2 }, { 50306, 10, -4 }, { -17592, 10, -4 }, { -8966, 10, -4 }, { -8456, 10, -4 }, { 5106, 10, -4 }, { 15931, 10, -4 }, { -33175, 10, -4 }, { -3539, 10, -3 }, { -46686, 10, -4 }, { -27341, 10, -4 }, { -16768, 10, -4 }, { -38639, 10, -4 }, { -3612, 10, -4 }, { 662, 10, -3 }, { -19695, 10, -4 }, { 3693, 10, -4 }, { -9465, 10, -4 }, { 2034, 10, -3 }, { 35199, 10, -4 }, { 4053, 10, -3 }, { 35323, 10, -4 }, { 40484, 10, -4 }, { 55075, 10, -4 }, { 5055, 10, -3 }, { -26739, 10, -4 }, { -12002, 10, -4 }, { -9304, 10, -4 }, { -9052, 10, -4 }, { -10366, 10, -4 }, { 12927, 10, -4 }, { 7159, 10, -4 }, { -14697, 10, -4 }, { 35246, 10, -4 }, { -40324, 10, -4 }, { -1382, 10, -4 }, { -53904, 10, -4 }, { -64865, 10, -4 }, { -29831, 10, -4 }, { 11508, 10, -4 }, { -11749, 10, -4 }, { 34269, 10, -4 }, { 42125, 10, -4 }, { 14209, 10, -4 }, { 27448, 10, -4 }, { 36657, 10, -4 }, { 62911, 10, -4 }, { 54719, 10, -4 } }, y { { -31547, 10, -4 }, { -32738, 10, -4 }, { -2508, 10, -3 }, { 33227, 10, -4 }, { -35, 10, -1 }, { -21123, 10, -4 }, { 5078, 10, -4 }, { 15979, 10, -4 }, { -5995, 10, -4 }, { 11346, 10, -4 }, { 10901, 10, -4 }, { -34955, 10, -4 }, { -40009, 10, -4 }, { -36738, 10, -4 }, { -35527, 10, -4 }, { -33104, 10, -4 }, { -17314, 10, -4 }, { -2683, 10, -4 }, { 2671, 10, -4 }, { 18384, 10, -4 }, { 26659, 10, -4 }, { 23739, 10, -4 }, { 22026, 10, -4 }, { 30034, 10, -4 }, { 39303, 10, -4 }, { 42678, 10, -4 }, { 4731, 10, -3 }, { 25212, 10, -4 }, { 5032, 10, -4 }, { 26, 10, -2 }, { -7788, 10, -4 }, { -9783, 10, -4 }, { 8655, 10, -4 }, { -1449, 10, -4 }, { -40884, 10, -4 }, { -36275, 10, -4 }, { -50972, 10, -4 }, { -46954, 10, -4 }, { -29714, 10, -4 }, { -42281, 10, -4 }, { -25425, 10, -4 }, { -13943, 10, -4 }, { -30208, 10, -4 }, { 34369, 10, -4 }, { 12356, 10, -4 }, { -1494, 10, -3 }, { -1581, 10, -4 }, { 43196, 10, -4 }, { 49051, 10, -4 }, { 57128, 10, -4 }, { -4405, 10, -4 }, { 11394, 10, -4 }, { 5141, 10, -4 }, { -14181, 10, -4 }, { -1781, 10, -3 }, { 15429, 10, -4 }, { -2817, 10, -4 } }, z { { 12401, 10, -4 }, { 3113, 10, -3 }, { -8536, 10, -4 }, { 8347, 10, -4 }, { 10522, 10, -4 }, { 1912, 10, -4 }, { -576, 10, -4 }, { -12353, 10, -4 }, { -16192, 10, -4 }, { 8967, 10, -4 }, { -888, 10, -3 }, { 3697, 10, -4 }, { -7852, 10, -4 }, { 15773, 10, -4 }, { -4067, 10, -4 }, { 18862, 10, -4 }, { -4146, 10, -4 }, { -5466, 10, -4 }, { -11249, 10, -4 }, { -1681, 10, -4 }, { 3549, 10, -4 }, { -7466, 10, -4 }, { 3511, 10, -4 }, { 8586, 10, -4 }, { 8666, 10, -4 }, { 13703, 10, -4 }, { 13745, 10, -4 }, { 8544, 10, -4 }, { 9216, 10, -4 }, { -4606, 10, -4 }, { -12156, 10, -4 }, { -24912, 10, -4 }, { -2133, 10, -3 }, { -29661, 10, -4 }, { 4748, 10, -4 }, { -17678, 10, -4 }, { -8113, 10, -4 }, { 19699, 10, -4 }, { 23952, 10, -4 }, { -7647, 10, -4 }, { -7738, 10, -4 }, { 4784, 10, -4 }, { 18688, 10, -4 }, { -8725, 10, -4 }, { -926, 10, -4 }, { -2002, 10, -3 }, { -20244, 10, -4 }, { 9109, 10, -4 }, { 17756, 10, -4 }, { 17791, 10, -4 }, { 14686, 10, -4 }, { 14846, 10, -4 }, { 969, 10, -3 }, { -8388, 10, -4 }, { -31143, 10, -4 }, { -24562, 10, -4 }, { -39573, 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 "04178B3500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 966613, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 71048, 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 { "11285246 1 18272938236441992489", "11445158 3 16607740735524239117", "11513181 2 16547178591140922767", "12788726 201 18341619170167351366", "13122387 1 18337661039945067067", "14251757 5 18337404836714116668", "14400156 260 17482549686707345681", "14931854 50 18410854334968063415", "15351339 4 18335130986274940395", "161222 10 18048630090896294388", "17627616 140 18262797363378994762", "19319366 153 18113614573571677330", "20764821 26 18194953059270028539", "21133410 32 16810136027519733112", "238918 7 17480289515458133480", "245318 6 17895202051806834958", "24771750 20 16754117640213970996", "24941158 1 16127794383856563074", "3298306 158 18336529587125467455", "3534868 343 17834935505318925927", "437795 70 18202013152223092006", "437795 96 17839179954839454300", "44344687 77 17550363569530859191", "463206 1 18194679263541862392", "474144 1 18044089047459063602", "5265222 85 18261117413065904789", "9982175 49 17682127578271291282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64136, 10, -2 }, { 1025, 10, -2 }, { 724, 10, -2 }, { 224, 10, -2 }, { 29, 10, -1 }, { 3, 10, -1 }, { 14, 10, -2 }, { -12, 10, -1 }, { 919, 10, -2 }, { -23, 10, -1 }, { -473, 10, -2 }, { 261, 10, -2 }, { 12, 10, -1 }, { -87, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1393854, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3476, 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, 174, 19, 157, 194, 30, 72, 50, 102, 130, 158, 42, 145, 196, 14, 140, 59, 48, 189, 28, 91, 38, 183, 36, 68, 178, 87, 192, 161, 146, 121, 112, 115, 71, 23, 79, 93, 97, 160, 198, 133, 33, 34, 147, 9, 153, 26, 109, 44, 154, 177, 141, 29, 176, 24, 111, 4, 165, 54, 103, 7, 82, 118, 49, 172, 184, 77, 31, 175, 86, 12, 173, 88, 123, 124, 98, 136, 134, 43, 200, 21, 69, 188, 100, 144, 138, 125, 46, 167, 129, 142, 5, 191, 152, 169, 166, 63, 193, 106, 99, 2, 65, 15, 78, 101, 83, 148, 170, 39, 57, 143, 164, 126, 119, 199, 75, 37, 81, 66, 20, 35, 3, 197, 195, 89, 151, 180, 179, 185, 186, 85, 55, 40, 117, 135, 110, 139, 187, 182, 127, 150, 62, 90, 45, 202, 190, 18, 94, 53, 17, 137, 6, 96, 159, 114, 70, 168, 132, 149, 107, 84, 41, 60, 25, 155, 108, 181, 58, 171, 52, 92, 128, 116, 201, 122, 73, 104, 131, 162, 74, 95, 105, 113, 56, 32, 120, 80, 76, 10, 67, 51, 27, 61, 156, 64, 11, 8, 163, 22, 16, 47, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.65", "10 -0.73", "11 -0.62", "12 0.3", "14 0.3", "15 0.3", "16 0.78", "17 0.54", "18 0.4", "19 0.41", "2 -0.57", "20 0.31", "22 0.16", "23 -0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.54", "29 0.44", "3 -0.57", "30 0.17", "31 -0.15", "32 -0.15", "33 0.16", "34 -0.15", "4 -0.57", "42 0.37", "43 0.5", "44 0.15", "45 0.15", "46 0.4", "47 0.4", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.73", "7 -0.62", "8 -0.62", "9 -0.9" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 10 donor", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "1 9 donor", "3 1 2 16 anion", "3 8 9 19 cation", "5 5 12 13 14 15 rings", "6 11 30 31 32 33 34 rings", "6 21 23 24 25 26 27 rings", "6 7 8 18 19 20 22 rings" } } }, count { heavy-atom 34, 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 14 } } }