PC-Compounds ::= { { id { id cid 54748510 }, 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 { cl, o, o, o, o, o, o, o, o, n, n, 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 }, charge { { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 32, 32, 33 }, aid2 { 29, 15, 43, 17, 50, 19, 20, 51, 21, 24, 52, 30, 57, 31, 16, 27, 28, 39, 31, 55, 56, 14, 15, 16, 34, 14, 17, 18, 35, 36, 37, 19, 20, 21, 38, 22, 26, 19, 24, 23, 23, 25, 29, 31, 25, 30, 40, 41, 42, 44, 45, 46, 47, 48, 49, 32, 33, 33, 53, 54 }, order { single, single, single, single, single, double, single, single, 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, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 14, top 15, bottom 16, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 14, top 17, bottom 18, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 19, bottom 12, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 12, bottom 21, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 13, bottom 22, below 26, 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 { { 44235, 10, -4 }, { -23584, 10, -4 }, { 1877, 10, -3 }, { 428, 10, -4 }, { -18644, 10, -4 }, { -43528, 10, -4 }, { 21807, 10, -4 }, { 47933, 10, -4 }, { -29061, 10, -4 }, { -32541, 10, -4 }, { -50123, 10, -4 }, { -16786, 10, -4 }, { 7987, 10, -4 }, { -6517, 10, -4 }, { -16164, 10, -4 }, { -31234, 10, -4 }, { 1799, 10, -3 }, { 9412, 10, -4 }, { -1827, 10, -4 }, { -22371, 10, -4 }, { -35834, 10, -4 }, { 31787, 10, -4 }, { -31212, 10, -4 }, { 20795, 10, -4 }, { 32935, 10, -4 }, { 13477, 10, -4 }, { -27319, 10, -4 }, { -46599, 10, -4 }, { 43371, 10, -4 }, { 45761, 10, -4 }, { -36472, 10, -4 }, { 55966, 10, -4 }, { 57161, 10, -4 }, { -1421, 10, -3 }, { 10481, 10, -4 }, { -9174, 10, -4 }, { -694, 10, -3 }, { -38083, 10, -4 }, { -2679, 10, -3 }, { 4679, 10, -4 }, { 21184, 10, -4 }, { 11241, 10, -4 }, { -24058, 10, -4 }, { -16464, 10, -4 }, { -29611, 10, -4 }, { -32224, 10, -4 }, { -48357, 10, -4 }, { -47576, 10, -4 }, { -53771, 10, -4 }, { 23215, 10, -4 }, { -13959, 10, -4 }, { 13056, 10, -4 }, { 65014, 10, -4 }, { 67062, 10, -4 }, { -55903, 10, -4 }, { -54958, 10, -4 }, { 57458, 10, -4 } }, y { { 31039, 10, -4 }, { -13655, 10, -4 }, { 28042, 10, -4 }, { -23628, 10, -4 }, { -2825, 10, -3 }, { 11133, 10, -4 }, { -26942, 10, -4 }, { -24247, 10, -4 }, { -19208, 10, -4 }, { 25477, 10, -4 }, { -16946, 10, -4 }, { 6419, 10, -4 }, { 8271, 10, -4 }, { 12447, 10, -4 }, { -899, 10, -3 }, { 10645, 10, -4 }, { 1386, 10, -3 }, { -6585, 10, -4 }, { -13856, 10, -4 }, { -15203, 10, -4 }, { 4985, 10, -4 }, { 7502, 10, -4 }, { -875, 10, -3 }, { -13235, 10, -4 }, { -5802, 10, -4 }, { 11796, 10, -4 }, { 31584, 10, -4 }, { 30048, 10, -4 }, { 14572, 10, -4 }, { -11482, 10, -4 }, { -15461, 10, -4 }, { 8712, 10, -4 }, { -4295, 10, -4 }, { 9611, 10, -4 }, { 12951, 10, -4 }, { 9409, 10, -4 }, { 23384, 10, -4 }, { 6851, 10, -4 }, { 2935, 10, -3 }, { 17865, 10, -4 }, { 15052, 10, -4 }, { 1294, 10, -4 }, { -23361, 10, -4 }, { 3057, 10, -3 }, { 42282, 10, -4 }, { 26741, 10, -4 }, { 39566, 10, -4 }, { 3198, 10, -3 }, { 22662, 10, -4 }, { 29616, 10, -4 }, { -31906, 10, -4 }, { -30724, 10, -4 }, { 14098, 10, -4 }, { -8718, 10, -4 }, { -13735, 10, -4 }, { -21423, 10, -4 }, { -26196, 10, -4 } }, z { { 1297, 10, -3 }, { -23216, 10, -4 }, { 3383, 10, -4 }, { -21325, 10, -4 }, { 3409, 10, -4 }, { 11999, 10, -4 }, { -605, 10, -3 }, { -5995, 10, -4 }, { 29385, 10, -4 }, { -8836, 10, -4 }, { 20195, 10, -4 }, { -11916, 10, -4 }, { -5259, 10, -4 }, { -2131, 10, -4 }, { -11864, 10, -4 }, { -8687, 10, -4 }, { 5449, 10, -4 }, { -7419, 10, -4 }, { -14155, 10, -4 }, { 529, 10, -4 }, { 4625, 10, -4 }, { 3975, 10, -4 }, { 8371, 10, -4 }, { -4645, 10, -4 }, { -564, 10, -4 }, { 20017, 10, -4 }, { -21587, 10, -4 }, { -5904, 10, -4 }, { 773, 10, -3 }, { -1613, 10, -4 }, { 20359, 10, -4 }, { 674, 10, -3 }, { 2029, 10, -4 }, { -221, 10, -2 }, { -14915, 10, -4 }, { 8041, 10, -4 }, { -2275, 10, -4 }, { -1639, 10, -3 }, { -1245, 10, -4 }, { 22414, 10, -4 }, { 27111, 10, -4 }, { 22177, 10, -4 }, { -22794, 10, -4 }, { -22024, 10, -4 }, { -21448, 10, -4 }, { -30074, 10, -4 }, { -11018, 10, -4 }, { 4801, 10, -4 }, { -9589, 10, -4 }, { -5125, 10, -4 }, { -4275, 10, -4 }, { -7867, 10, -4 }, { 9463, 10, -4 }, { 1265, 10, -4 }, { 1249, 10, -3 }, { 27911, 10, -4 }, { -5934, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0343655E00000001" }, { 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 { 1204601, 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 { 86406, 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 { "10319926 262 18114174186751805730", "10675989 125 17111272023876078412", "107951 10 18042118757145026097", "11370993 144 18413112740404610504", "11640471 11 15697448715416106923", "11828532 37 17170977013509603763", "12128747 34 18115591426742987299", "12422481 6 18339933691714243400", "12633257 1 18199769070682298651", "13135754 10 17676780828896517651", "13140716 1 18272651263875013332", "13224815 77 18338225063977668820", "13402501 40 18339359652503676773", "13583140 156 18409729534499261002", "14294032 229 13614256849903967043", "14790565 3 17981043339108162840", "14856354 85 17749117694503580470", "15219462 58 17461125937722848553", "15484559 13 15684240028628844512", 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"Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "40", "1 -0.18", "10 -0.96", "11 -0.8", "13 0.14", "15 0.48", "16 0.56", "17 0.42", "18 -0.12", "19 0.49", "2 -0.68", "20 -0.06", "21 0.49", "22 -0.14", "23 0.03", "24 0.05", "25 0.03", "27 0.5", "28 0.5", "29 0.18", "3 -0.68", "30 0.08", "31 0.62", "32 -0.15", "33 -0.15", "39 0.45", "4 -0.57", "43 0.4", "5 -0.53", "50 0.4", "51 0.45", "52 0.45", "53 0.15", "54 0.15", "55 0.37", "56 0.37", "57 0.45", "6 -0.57", "7 -0.53", "8 -0.53", "9 -0.57" } }, { 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 { 26, 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 { "17", "1 10 cation", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "6 12 13 14 15 18 19 rings", "6 12 15 16 20 21 23 rings", "6 13 17 18 22 24 25 rings", "6 22 25 29 30 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 132 } } }