PC-Compounds ::= { { id { id cid 60190380 }, 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 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 32, 17, 20, 60, 29, 35, 9, 10, 16, 11, 13, 17, 14, 19, 46, 9, 10, 11, 12, 36, 37, 38, 39, 40, 41, 14, 15, 14, 20, 42, 19, 23, 26, 43, 44, 18, 21, 22, 45, 27, 47, 48, 24, 49, 50, 25, 51, 52, 28, 57, 25, 53, 54, 55, 56, 30, 31, 29, 58, 29, 59, 32, 61, 33, 62, 34, 34, 63, 64, 65, 66, 67 }, order { 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 20, bottom 14, below 42, parity counterclockwise, 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 }, conformers { { x { { 66753, 10, -4 }, { -3401, 10, -3 }, { -42282, 10, -4 }, { 23756, 10, -4 }, { 15032, 10, -4 }, { -27098, 10, -4 }, { -15341, 10, -4 }, { -272, 10, -3 }, { 10785, 10, -4 }, { 1009, 10, -4 }, { -14845, 10, -4 }, { -4071, 10, -4 }, { -29606, 10, -4 }, { -16645, 10, -4 }, { 5348, 10, -4 }, { 21958, 10, -4 }, { -35841, 10, -4 }, { -48052, 10, -4 }, { -2064, 10, -4 }, { -35887, 10, -4 }, { -59434, 10, -4 }, { -45306, 10, -4 }, { 19312, 10, -4 }, { -6364, 10, -3 }, { -51118, 10, -4 }, { 36673, 10, -4 }, { 3817, 10, -4 }, { 25309, 10, -4 }, { 17661, 10, -4 }, { 45063, 10, -4 }, { 41919, 10, -4 }, { 58697, 10, -4 }, { 55553, 10, -4 }, { 63943, 10, -4 }, { 15372, 10, -4 }, { 17031, 10, -4 }, { 10004, 10, -4 }, { -3747, 10, -4 }, { -605, 10, -4 }, { -15009, 10, -4 }, { -14635, 10, -4 }, { -36163, 10, -4 }, { 20956, 10, -4 }, { 17647, 10, 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42941, 10, -4 }, { -18753, 10, -4 }, { -32876, 10, -4 }, { -17918, 10, -4 }, { -32043, 10, -4 }, { -24562, 10, -4 }, { 66219, 10, -4 }, { -4477, 10, -4 }, { -20603, 10, -4 }, { -25073, 10, -4 }, { -10282, 10, -4 }, { -8084, 10, -4 }, { -23047, 10, -4 }, { 9518, 10, -4 }, { -28995, 10, -4 }, { -35979, 10, -4 }, { -2884, 10, -4 }, { 33889, 10, -4 }, { 13204, 10, -4 }, { 4885, 10, -4 }, { -18154, 10, -4 }, { -31628, 10, -4 }, { -9083, 10, -4 }, { -1464, 10, -4 }, { -18574, 10, -4 }, { -35644, 10, -4 }, { -31197, 10, -4 }, { -21298, 10, -4 }, { 10365, 10, -4 }, { 51215, 10, -4 }, { 3181, 10, -3 }, { 27186, 10, -4 }, { -1353, 10, -3 }, { -38719, 10, -4 }, { -37211, 10, -4 }, { -23909, 10, -4 }, { 65135, 10, -4 }, { 68646, 10, -4 }, { 747, 10, -2 } }, z { { -14664, 10, -4 }, { 4017, 10, -4 }, { 18576, 10, -4 }, { -7933, 10, -4 }, { -666, 10, -4 }, { 838, 10, -3 }, { 2208, 10, -4 }, { 7414, 10, -4 }, { 13043, 10, -4 }, { -5165, 10, -4 }, { 15299, 10, -4 }, { 4745, 10, -4 }, { 7919, 10, -4 }, { 5108, 10, -4 }, { 1551, 10, -4 }, { -4335, 10, -4 }, { 3202, 10, -4 }, { -3841, 10, -4 }, { 45, 10, -4 }, { 20991, 10, -4 }, { -278, 10, -3 }, { -18778, 10, -4 }, { -331, 10, -4 }, { -17117, 10, -4 }, { -25293, 10, -4 }, { -1283, 10, -4 }, { -3161, 10, -4 }, { -3539, 10, -4 }, { -492, 10, -3 }, { -9546, 10, -4 }, { 9804, 10, -4 }, { -6722, 10, -4 }, { 12627, 10, -4 }, { 4366, 10, -4 }, { -9216, 10, -4 }, { 18122, 10, -4 }, { 19675, 10, -4 }, { -5598, 10, -4 }, { -1483, 10, -3 }, { 25489, 10, -4 }, { 16126, 10, -4 }, { -493, 10, -4 }, { -15118, 10, -4 }, { 553, 10, -4 }, { 686, 10, -4 }, { 1722, 10, -4 }, { 28954, 10, -4 }, { 24471, 10, -4 }, { 2752, 10, -4 }, { 2389, 10, -4 }, { -21206, 10, -4 }, { -2243, 10, -3 }, { -20204, 10, -4 }, { -18271, 10, -4 }, { -2437, 10, -3 }, { -35903, 10, -4 }, { 671, 10, -4 }, { -4111, 10, -4 }, { -4932, 10, -4 }, { 26974, 10, -4 }, { -18212, 10, -4 }, { 16337, 10, -4 }, { 21261, 10, -4 }, { 6562, 10, -4 }, { -17504, 10, -4 }, { 229, 10, -4 }, { -11659, 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 "03966EAC00000001" }, { 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 { 1051866, 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 { 66157, 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 { "10290309 65 17331123793481246666", "10411042 1 18409446960201047722", "10622 236 18272646879067007591", "10675989 125 18051133888762024364", "10940486 97 18272371915350524601", "11135926 11 18050006889991724697", "11488393 25 18264488575724310291", 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712, 10, -2 }, { -211, 10, -2 }, { -189, 10, -2 }, { -55, 10, -2 }, { -362, 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 { 1495241, 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 { 373, 10, 0 } } } } }, 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, 80, 45, 35, 16, 42, 61, 69, 77, 76, 73, 65, 30, 7, 54, 32, 74, 58, 83, 79, 27, 64, 72, 71, 70, 15, 57, 51, 46, 63, 44, 17, 23, 8, 59, 84, 43, 11, 75, 2, 67, 55, 19, 37, 52, 13, 20, 21, 6, 50, 47, 36, 14, 66, 82, 28, 31, 40, 18, 49, 56, 39, 34, 38, 60, 12, 62, 9, 85, 81, 4, 5, 78, 41, 26, 25, 48, 86, 3, 53, 68, 10, 24, 29, 22, 33 } } } } }, 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 { "39", "1 -0.19", "10 0.21", "11 0.3", "12 -0.16", "13 0.48", "14 -0.33", "16 0.41", "17 0.57", "18 0.06", "19 -0.15", "2 -0.57", "20 0.28", "23 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.68", "30 -0.15", "31 -0.15", "32 0.19", "33 -0.15", "34 -0.15", "35 0.28", "4 -0.36", "46 0.27", "5 -0.69", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.4", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 0.03", "8 0.16", "9 0.21" } }, { 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 { 82, 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 3 donor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "4 5 8 9 10 rings", "5 18 21 22 24 25 rings", "5 7 12 14 15 19 rings", "6 15 19 23 27 28 29 rings", "6 26 30 31 32 33 34 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 35, 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 } } }