PC-Compounds ::= { { id { id cid 68051215 }, 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 }, element { o, o, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 14, 20, 29, 8, 13, 21, 12, 20, 43, 15, 23, 47, 13, 22, 29, 30, 53, 9, 16, 11, 17, 11, 12, 14, 36, 37, 38, 15, 18, 19, 19, 39, 18, 40, 41, 42, 45, 46, 22, 44, 48, 24, 25, 27, 49, 28, 50, 27, 28, 29, 51, 52, 31, 32, 33, 54, 34, 55, 35, 56, 35, 57, 58 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, 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, 56, 57, 58 }, conformers { { x { { 80274, 10, -4 }, { -66533, 10, -4 }, { 31069, 10, -4 }, { 73648, 10, -4 }, { -4521, 10, -4 }, { 21155, 10, -4 }, { -57943, 10, -4 }, { 31992, 10, -4 }, { 44547, 10, -4 }, { 59776, 10, -4 }, { 47877, 10, -4 }, { 63532, 10, -4 }, { 19226, 10, -4 }, { 68417, 10, -4 }, { 73, 10, -2 }, { 20798, 10, -4 }, { 53098, 10, -4 }, { 65036, 10, -4 }, { 833, 10, -3 }, { 84368, 10, -4 }, { 40785, 10, -4 }, { 34443, 10, -4 }, { -17498, 10, -4 }, { -28101, 10, -4 }, { -19849, 10, -4 }, { -43407, 10, -4 }, { -41055, 10, -4 }, { -32803, 10, -4 }, { -56915, 10, -4 }, { -69646, 10, -4 }, { -8221, 10, -3 }, { -6861, 10, -3 }, { -93739, 10, -4 }, { -80139, 10, -4 }, { -92703, 10, -4 }, { 41228, 10, -4 }, { 54714, 10, -4 }, { 67312, 10, -4 }, { 20629, 10, -4 }, { 50609, 10, -4 }, { 71661, 10, -4 }, { -102, 10, -4 }, { 69443, 10, -4 }, { 51069, 10, -4 }, { 92037, 10, -4 }, { 8929, 10, -3 }, { -3741, 10, -4 }, { 38808, 10, -4 }, { -26388, 10, -4 }, { -11917, 10, -4 }, { -4916, 10, -3 }, { -34196, 10, -4 }, { -49392, 10, -4 }, { -83829, 10, -4 }, { -58884, 10, -4 }, { -10353, 10, -3 }, { -79334, 10, -4 }, { -101679, 10, -4 } }, y { { -22918, 10, -4 }, { 13904, 10, -4 }, { 1816, 10, -3 }, { -37574, 10, -4 }, { 26883, 10, -4 }, { 36762, 10, -4 }, { -7931, 10, -4 }, { 5751, 10, -4 }, { -1863, 10, -4 }, { -1833, 10, -3 }, { -11014, 10, -4 }, { -28123, 10, -4 }, { 2548, 10, -3 }, { -16161, 10, -4 }, { 20019, 10, -4 }, { 665, 10, -4 }, { 73, 10, -4 }, { -708, 10, -3 }, { 8056, 10, -4 }, { -30162, 10, -4 }, { 25594, 10, -4 }, { 36883, 10, -4 }, { 21731, 10, -4 }, { 29095, 10, -4 }, { 9209, 10, -4 }, { 11418, 10, -4 }, { 23939, 10, -4 }, { 4053, 10, -4 }, { 6051, 10, -4 }, { -15911, 10, -4 }, { -9854, 10, -4 }, { -2982, 10, -3 }, { -17703, 10, -4 }, { -37671, 10, -4 }, { -31612, 10, -4 }, { -12535, 10, -4 }, { -33784, 10, -4 }, { -22654, 10, -4 }, { -8871, 10, -4 }, { 7157, 10, -4 }, { -5493, 10, -4 }, { 3399, 10, -4 }, { -43965, 10, -4 }, { 22328, 10, -4 }, { -37284, 10, -4 }, { -23222, 10, -4 }, { 36962, 10, -4 }, { 45106, 10, -4 }, { 38856, 10, -4 }, { 3385, 10, -4 }, { 29824, 10, -4 }, { -5513, 10, -4 }, { -134, 10, -2 }, { 83, 10, -3 }, { -34672, 10, -4 }, { -12999, 10, -4 }, { -48501, 10, -4 }, { -37726, 10, -4 } }, z { { 7947, 10, -4 }, { -65, 10, -4 }, { -2537, 10, -4 }, { -10395, 10, -4 }, { 151, 10, -3 }, { -10145, 10, -4 }, { -292, 10, -4 }, { 3935, 10, -4 }, { 483, 10, -3 }, { -434, 10, -3 }, { -5167, 10, -4 }, { -15102, 10, -4 }, { -3581, 10, -4 }, { 648, 10, -3 }, { 2309, 10, -4 }, { 9446, 10, -4 }, { 15674, 10, -4 }, { 16525, 10, -4 }, { 8537, 10, -4 }, { -3783, 10, -4 }, { -8829, 10, -4 }, { -13401, 10, -4 }, { 1111, 10, -4 }, { 6394, 10, -4 }, { -4569, 10, -4 }, { 315, 10, -4 }, { 5996, 10, -4 }, { -4966, 10, -4 }, { -109, 10, -4 }, { -458, 10, -4 }, { -453, 10, -4 }, { -627, 10, -4 }, { -616, 10, -4 }, { -792, 10, -4 }, { -785, 10, -4 }, { -13647, 10, -4 }, { -18307, 10, -4 }, { -23823, 10, -4 }, { 14622, 10, -4 }, { 2354, 10, -3 }, { 2499, 10, -3 }, { 13553, 10, -4 }, { -3647, 10, -4 }, { -9525, 10, -4 }, { -561, 10, -4 }, { -10721, 10, -4 }, { 621, 10, -4 }, { -18878, 10, -4 }, { 10864, 10, -4 }, { -9178, 10, -4 }, { 10217, 10, -4 }, { -9912, 10, -4 }, { 17, 10, -3 }, { -328, 10, -4 }, { -636, 10, -4 }, { -611, 10, -4 }, { -925, 10, -4 }, { -912, 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 "040E610F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1243752, 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 { 71196, 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 { "10100884 174 18409727378442217963", "10258705 36 18130793296137131182", "10669705 251 18272654515419217926", "10693767 8 18334862693312249964", "10740516 88 17916317043559131582", 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{ 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 { 68, 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 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "1 7 donor", "3 3 6 13 cation", "5 3 6 13 21 22 rings", "6 1 4 10 12 14 20 rings", "6 23 24 25 26 27 28 rings", "6 3 8 13 15 16 19 rings", "6 30 31 32 33 34 35 rings", "6 9 10 11 14 17 18 rings" } } }, count { heavy-atom 35, 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 5 } } }