PC-Compounds ::= { { id { id cid 56094676 }, 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 }, element { cl, 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 27, 14, 17, 25, 11, 13, 17, 14, 15, 16, 18, 19, 21, 25, 26, 60, 10, 11, 14, 32, 12, 33, 34, 35, 36, 13, 37, 38, 39, 40, 18, 41, 42, 19, 43, 44, 20, 45, 46, 47, 48, 22, 23, 24, 25, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 27, 28, 29, 30, 61, 31, 62, 31, 63, 64 }, order { single, double, double, 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, 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, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 32, parity any, 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 }, conformers { { x { { 5896, 10, -3 }, { -2108, 10, -3 }, { -74203, 10, -4 }, { 43936, 10, -4 }, { -56165, 10, -4 }, { -8323, 10, -4 }, { 16344, 10, -4 }, { 47699, 10, -4 }, { -32848, 10, -4 }, { -37865, 10, -4 }, { -43423, 10, -4 }, { -51291, 10, -4 }, { -61473, 10, -4 }, { -20307, 10, -4 }, { 4367, 10, -4 }, { -7144, 10, -4 }, { -63347, 10, -4 }, { 14766, 10, -4 }, { 3519, 10, -4 }, { -57189, 10, -4 }, { 26541, 10, -4 }, { -55552, 10, -4 }, { -66494, 10, -4 }, { -43578, 10, -4 }, { 40325, 10, -4 }, { 60928, 10, -4 }, { 67102, 10, -4 }, { 67796, 10, -4 }, { 80144, 10, -4 }, { 80839, 10, -4 }, { 87014, 10, -4 }, { -31175, 10, -4 }, { -30596, 10, -4 }, { -38984, 10, -4 }, { -39208, 10, -4 }, { -45627, 10, -4 }, { -55116, 10, -4 }, { -49812, 10, -4 }, { -63856, 10, -4 }, { -70781, 10, -4 }, { 2934, 10, -4 }, { 78, 10, -2 }, { -4217, 10, -4 }, { -16451, 10, -4 }, { 11723, 10, -4 }, { 24248, 10, -4 }, { 4713, 10, -4 }, { 77, 10, -4 }, { 25925, 10, -4 }, { 25291, 10, -4 }, { -45467, 10, -4 }, { -58653, 10, -4 }, { -61983, 10, -4 }, { -62444, 10, -4 }, { -67854, 10, -4 }, { -76433, 10, -4 }, { -42821, 10, -4 }, { -34932, 10, -4 }, { -41992, 10, -4 }, { 43297, 10, -4 }, { 63822, 10, -4 }, { 85098, 10, -4 }, { 86202, 10, -4 }, { 97168, 10, -4 } }, y { { -31121, 10, -4 }, { 6859, 10, -4 }, { -6633, 10, -4 }, { 16974, 10, -4 }, { 2212, 10, -4 }, { 11474, 10, -4 }, { 8001, 10, -4 }, { -5084, 10, -4 }, { 1012, 10, -3 }, { 24584, 10, -4 }, { 688, 10, -4 }, { 25573, 10, -4 }, { 15858, 10, -4 }, { 9336, 10, -4 }, { 10831, 10, -4 }, { 15728, 10, -4 }, { -8125, 10, -4 }, { 2746, 10, -4 }, { 7592, 10, -4 }, { -21875, 10, -4 }, { 449, 10, -4 }, { -25627, 10, -4 }, { -31768, 10, -4 }, { -21501, 10, -4 }, { 5352, 10, -4 }, { -4599, 10, -4 }, { -15904, 10, -4 }, { 7533, 10, -4 }, { -15081, 10, -4 }, { 8358, 10, -4 }, { -2949, 10, -4 }, { 6567, 10, -4 }, { 31155, 10, -4 }, { 28356, 10, -4 }, { -9221, 10, -4 }, { 344, 10, -3 }, { 35819, 10, -4 }, { 23291, 10, -4 }, { 18605, 10, -4 }, { 16338, 10, -4 }, { 6449, 10, -4 }, { 21149, 10, -4 }, { 26307, 10, -4 }, { 15309, 10, -4 }, { -7804, 10, -4 }, { 3309, 10, -4 }, { 11827, 10, -4 }, { -2772, 10, -4 }, { 2485, 10, -4 }, { -10379, 10, -4 }, { -29029, 10, -4 }, { -17914, 10, -4 }, { -34201, 10, -4 }, { -41948, 10, -4 }, { -29206, 10, -4 }, { -32013, 10, -4 }, { -29717, 10, -4 }, { -22993, 10, -4 }, { -12385, 10, -4 }, { -1423, 10, -3 }, { 16759, 10, -4 }, { -23797, 10, -4 }, { 17797, 10, -4 }, { -2306, 10, -4 } }, z { { 4733, 10, -4 }, { 24217, 10, -4 }, { -9017, 10, -4 }, { -13523, 10, -4 }, { 265, 10, -3 }, { 5363, 10, -4 }, { -8791, 10, -4 }, { -6421, 10, -4 }, { 4018, 10, -4 }, { 3777, 10, -4 }, { 9786, 10, -4 }, { -3457, 10, -4 }, { 2447, 10, -4 }, { 12157, 10, -4 }, { 12597, 10, -4 }, { -8616, 10, -4 }, { -3349, 10, -4 }, { 4848, 10, -4 }, { -15973, 10, -4 }, { -2729, 10, -4 }, { -16058, 10, -4 }, { 12005, 10, -4 }, { -9767, 10, -4 }, { -9699, 10, -4 }, { -11978, 10, -4 }, { -1414, 10, -4 }, { 3933, 10, -4 }, { -1885, 10, -4 }, { 8811, 10, -4 }, { 2992, 10, -4 }, { 8341, 10, -4 }, { -6168, 10, -4 }, { -1132, 10, -4 }, { 14029, 10, -4 }, { 10389, 10, -4 }, { 20198, 10, -4 }, { -2833, 10, -4 }, { -14086, 10, -4 }, { 12791, 10, -4 }, { -329, 10, -3 }, { 22528, 10, -4 }, { 14041, 10, -4 }, { -8377, 10, -4 }, { -14233, 10, -4 }, { 4601, 10, -4 }, { 10319, 10, -4 }, { -26018, 10, -4 }, { -1713, 10, -3 }, { -26835, 10, -4 }, { -14889, 10, -4 }, { 14605, 10, -4 }, { 19133, 10, -4 }, { 14428, 10, -4 }, { -9349, 10, -4 }, { -20344, 10, -4 }, { -5138, 10, -4 }, { -1695, 10, -3 }, { -3164, 10, -4 }, { -15565, 10, -4 }, { -5733, 10, -4 }, { -5839, 10, -4 }, { 13013, 10, -4 }, { 2633, 10, -4 }, { 12138, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0357EFD400000003" }, { 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 { 98023, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45671, 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 { "10 15 17203887462122708452", "10554248 39 16805615797599580158", "10939801 23 18201154477287940390", "11135926 11 16298386833983807897", "11273773 118 11241967049734638165", "11646440 116 15051733088944116440", "12013929 27 17459476739581656639", "12373685 5 18408887308608118143", "12643181 29 18343863325804477927", "12645989 146 18113623382501985788", "13008946 119 17912650099809691689", "13165053 103 17676494930204265259", "13165053 68 18195523925454778946", "1361 4 18340768152837628942", "13782708 43 18342179981053083344", "13914758 101 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double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1245036, 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 { 3451, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 16, 11, 42, 33, 26, 65, 35, 22, 43, 80, 78, 73, 54, 58, 66, 36, 63, 79, 81, 76, 74, 40, 82, 51, 71, 67, 7, 49, 38, 2, 17, 39, 29, 60, 45, 21, 50, 68, 27, 41, 9, 72, 53, 44, 30, 56, 25, 34, 57, 70, 10, 5, 61, 8, 46, 52, 20, 15, 55, 14, 59, 75, 6, 4, 12, 19, 31, 24, 32, 18, 69, 47, 77, 48, 13, 1, 28, 62, 64, 37, 23 } } } } }, 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 -0.18", "11 0.3", "13 0.3", "14 0.57", "15 0.3", "16 0.3", "17 0.57", "18 0.27", "19 0.27", "2 -0.57", "20 0.06", "21 0.33", "25 0.57", "26 0.12", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.57", "5 -0.66", "6 -0.66", "60 0.37", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.81", "8 -0.55", "9 0.06" } }, { 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 { 104, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 8 donor", "4 20 22 23 24 hydrophobe", "6 26 27 28 29 30 31 rings", "6 5 9 10 11 12 13 rings", "6 6 7 15 16 18 19 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }