PC-Compounds ::= { { id { id cid 60193992 }, 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 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 25, 65, 26, 31, 34, 13, 14, 17, 11, 16, 26, 15, 22, 53, 29, 32, 33, 9, 10, 11, 12, 13, 35, 36, 14, 37, 38, 39, 40, 15, 19, 41, 42, 43, 44, 16, 25, 45, 18, 46, 47, 20, 21, 48, 22, 27, 23, 49, 50, 24, 51, 52, 28, 24, 54, 55, 56, 57, 58, 59, 29, 30, 60, 31, 61, 62, 63, 31, 64, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, order { 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, 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, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 5, top 15, bottom 25, below 45, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -50646, 10, -4 }, { -12168, 10, -4 }, { -10042, 10, -4 }, { 31097, 10, -4 }, { -19024, 10, -4 }, { -27272, 10, -4 }, { -35068, 10, -4 }, { 1473, 10, -4 }, { 9399, 10, -4 }, { 109, 10, -2 }, { -784, 10, -3 }, { -7748, 10, -4 }, { 22699, 10, -4 }, { 25015, 10, -4 }, { -21271, 10, -4 }, { -28815, 10, -4 }, { 44479, 10, -4 }, { 52927, 10, -4 }, { -5562, 10, -4 }, { 55047, 10, -4 }, { 6723, 10, -3 }, { -17995, 10, -4 }, { 67026, 10, -4 }, { 74803, 10, -4 }, { -3917, 10, -3 }, { -20101, 10, -4 }, { 5534, 10, -4 }, { -19837, 10, -4 }, { -31702, 10, -4 }, { 3897, 10, -4 }, { -8651, 10, -4 }, { -42226, 10, -4 }, { -43173, 10, -4 }, { -23214, 10, -4 }, { 11635, 10, -4 }, { 334, 10, -3 }, { 6139, 10, -4 }, { 12313, 10, -4 }, { -12298, 10, -4 }, { -1953, 10, -4 }, { 27442, 10, -4 }, { 21053, 10, -4 }, { 25063, 10, -4 }, { 31148, 10, -4 }, { -33777, 10, -4 }, { 44022, 10, -4 }, { 49585, 10, -4 }, { 48493, 10, -4 }, { 46267, 10, -4 }, { 57486, 10, -4 }, { 71461, 10, -4 }, { 67886, 10, -4 }, { -37088, 10, -4 }, { 73202, 10, -4 }, { 63669, 10, -4 }, { 75076, 10, -4 }, { 85162, 10, -4 }, { -42244, 10, -4 }, { -35415, 10, -4 }, { 15565, 10, -4 }, { -29878, 10, -4 }, { -40487, 10, -4 }, { -28061, 10, -4 }, { 12622, 10, -4 }, { -57124, 10, -4 }, { -51632, 10, -4 }, { -44457, 10, -4 }, { -36007, 10, -4 }, { -45218, 10, -4 }, { -52767, 10, -4 }, { -37885, 10, -4 }, { -22479, 10, -4 }, { -27225, 10, -4 }, { -29895, 10, -4 } }, y { { 15, 10, -4 }, { -39774, 10, -4 }, { 62838, 10, -4 }, { -2442, 10, -4 }, { -17863, 10, -4 }, { 17735, 10, -4 }, { -46773, 10, -4 }, { -3333, 10, -4 }, { -8711, 10, -4 }, { -182, 10, -4 }, { -15004, 10, -4 }, { 8256, 10, -4 }, { -1627, 10, -4 }, { 4715, 10, -4 }, { 5981, 10, -4 }, { -693, 10, -3 }, { 2798, 10, -4 }, { -737, 10, -3 }, { 22234, 10, -4 }, { -20315, 10, -4 }, { -2669, 10, -4 }, { 27815, 10, -4 }, { -26839, 10, -4 }, { -15493, 10, -4 }, { -6933, 10, -4 }, { -30543, 10, -4 }, { 30961, 10, -4 }, { 4134, 10, -3 }, { -3274, 10, -3 }, { 44516, 10, -4 }, { 4964, 10, -3 }, { -51301, 10, -4 }, { -49457, 10, -4 }, { 67453, 10, -4 }, { -19371, 10, -4 }, { -8159, 10, -4 }, { 6943, 10, -4 }, { -9384, 10, -4 }, { -12333, 10, -4 }, { -24088, 10, -4 }, { -6688, 10, -4 }, { 8738, 10, -4 }, { 15493, 10, -4 }, { 3152, 10, -4 }, { -8017, 10, -4 }, { 12274, 10, -4 }, { 5076, 10, -4 }, { -9741, 10, -4 }, { -26848, 10, -4 }, { -18238, 10, -4 }, { 1901, 10, -4 }, { 4668, 10, -4 }, { 18842, 10, -4 }, { -32319, 10, -4 }, { -34009, 10, -4 }, { -17085, 10, -4 }, { -15023, 10, -4 }, { -17156, 10, -4 }, { -2167, 10, -4 }, { 27477, 10, -4 }, { 44642, 10, -4 }, { -26656, 10, -4 }, { -30051, 10, -4 }, { 51002, 10, -4 }, { -148, 10, -4 }, { -45871, 10, -4 }, { -62007, 10, -4 }, { -49945, 10, -4 }, { -60189, 10, -4 }, { -44157, 10, -4 }, { -46582, 10, -4 }, { 78169, 10, -4 }, { 62684, 10, -4 }, { 66361, 10, -4 } }, z { { -936, 10, -3 }, { -668, 10, -4 }, { 8086, 10, -4 }, { -5765, 10, -4 }, { -4422, 10, -4 }, { 1449, 10, -4 }, { 98, 10, -2 }, { -8385, 10, -4 }, { 3792, 10, -4 }, { -20318, 10, -4 }, { -13543, 10, -4 }, { -429, 10, -3 }, { 6205, 10, -4 }, { -16992, 10, -4 }, { -1957, 10, -4 }, { -2588, 10, -4 }, { -3018, 10, -4 }, { 4454, 10, -4 }, { -1467, 10, -4 }, { -3334, 10, -4 }, { 6906, 10, -4 }, { 1825, 10, -4 }, { 3499, 10, -4 }, { 10192, 10, -4 }, { -13848, 10, -4 }, { 1355, 10, -4 }, { -1126, 10, -4 }, { 5007, 10, -4 }, { 10747, 10, -4 }, { 2052, 10, -4 }, { 5024, 10, -4 }, { 21793, 10, -4 }, { -2144, 10, -4 }, { 11039, 10, -4 }, { 232, 10, -3 }, { 1293, 10, -3 }, { -27178, 10, -4 }, { -26175, 10, -4 }, { -23224, 10, -4 }, { -15285, 10, -4 }, { 14681, 10, -4 }, { 9325, 10, -4 }, { -15364, 10, -4 }, { -25971, 10, -4 }, { 7106, 10, -4 }, { 2514, 10, -4 }, { -12478, 10, -4 }, { 14207, 10, -4 }, { -3153, 10, -4 }, { -13827, 10, -4 }, { -2124, 10, -4 }, { 15, 10, -1 }, { 3596, 10, -4 }, { -3689, 10, -4 }, { 11079, 10, -4 }, { 21035, 10, -4 }, { 6685, 10, -4 }, { -16304, 10, -4 }, { -2297, 10, -3 }, { -3068, 10, -4 }, { 7374, 10, -4 }, { 8534, 10, -4 }, { 2074, 10, -3 }, { 2224, 10, -4 }, { -1661, 10, -3 }, { 23262, 10, -4 }, { 21129, 10, -4 }, { 30711, 10, -4 }, { -3007, 10, -4 }, { -1912, 10, -4 }, { -11296, 10, -4 }, { 13164, 10, -4 }, { 20047, 10, -4 }, { 2428, 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 "03967CC800000001" }, { 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 { 931317, 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 { 66146, 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 { "10074138 170 18339923701699525472", "10411042 1 18341885329596932125", "1100329 8 18410295856540073405", "11136131 41 17471297249968399321", "11297750 10 18045211907093563335", "11578080 2 17391606137381981015", "11763715 3 18191610716115913708", "12128747 34 18057034723767473718", "12202916 173 18272358751180921711", "12293681 160 18193531425617571541", "12608794 3 18269857353680312921", "12788726 201 18266723706437486875", "13009979 54 18261117413155036158", "131258 43 18265346165393525108", "13140716 1 18339650056595816549", "13540713 4 17683788184453049063", "13955234 65 17473835398813147747", "14844126 61 18335704914243528018", "14856354 85 18411984629418123678", "15042514 8 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18193845846992958162", "9896288 288 18193283983270286586", "9981440 41 17905055754613447864" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66217, 10, -2 }, { 123, 10, -1 }, { 932, 10, -2 }, { 136, 10, -2 }, { 2946, 10, -2 }, { 889, 10, -2 }, { -13, 10, -2 }, { -141, 10, -1 }, { 329, 10, -2 }, { -1635, 10, -2 }, { 554, 10, -2 }, { -51, 10, -2 }, { -73, 10, -2 }, { 26, 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 { 1411458, 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 { 3692, 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, 38, 65, 52, 26, 18, 58, 16, 56, 55, 13, 50, 63, 60, 53, 30, 61, 57, 22, 3, 23, 36, 47, 62, 28, 20, 4, 51, 24, 29, 67, 64, 15, 19, 42, 7, 40, 66, 34, 17, 11, 54, 33, 21, 10, 59, 45, 41, 9, 25, 31, 39, 44, 14, 12, 6, 27, 8, 32, 37, 43, 2, 49, 46, 48, 35, 5 } } } } }, 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 -0.68", "11 0.3", "12 -0.18", "13 0.27", "14 0.27", "15 -0.33", "16 0.48", "17 0.27", "2 -0.57", "22 -0.15", "25 0.28", "26 0.57", "27 -0.15", "28 -0.15", "29 0.33", "3 -0.36", "30 -0.15", "31 0.08", "32 0.27", "33 0.27", "34 0.28", "4 -0.81", "5 -0.66", "53 0.27", "6 0.03", "60 0.15", "61 0.15", "64 0.15", "65 0.4", "7 -0.81", "8 0.18" } }, { 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 { 96, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 6 donor", "1 7 cation", "5 18 20 21 23 24 rings", "5 6 12 15 19 22 rings", "6 19 22 27 28 30 31 rings", "6 4 8 9 10 13 14 rings", "6 5 8 11 12 15 16 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 1 } } }