PC-Compounds ::= { { id { id cid 60511319 }, 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 }, element { 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 18, 19, 14, 17, 10, 11, 12, 7, 17, 42, 13, 14, 46, 8, 9, 31, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 14, 40, 41, 15, 16, 43, 18, 44, 45, 19, 20, 21, 47, 48, 22, 23, 49, 24, 26, 25, 50, 25, 51, 27, 28, 52, 29, 53, 30, 54, 55, 56, 57, 30, 58, 59 }, order { single, single, 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, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 6, top 15, bottom 16, below 43, 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 }, conformers { { x { { -46672, 10, -4 }, { -27056, 10, -4 }, { 47863, 10, -4 }, { 635, 10, -4 }, { 3433, 10, -3 }, { 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}, { 39198, 10, -4 }, { 63425, 10, -4 } }, y { { -16749, 10, -4 }, { 31222, 10, -4 }, { 6489, 10, -4 }, { 22545, 10, -4 }, { 9376, 10, -4 }, { 8244, 10, -4 }, { 21429, 10, -4 }, { 30486, 10, -4 }, { 18153, 10, -4 }, { 24938, 10, -4 }, { 1302, 10, -3 }, { 17751, 10, -4 }, { 7601, 10, -4 }, { 20091, 10, -4 }, { 6752, 10, -4 }, { -4085, 10, -4 }, { 2859, 10, -4 }, { -7516, 10, -4 }, { -15427, 10, -4 }, { -3733, 10, -4 }, { -9544, 10, -4 }, { -2608, 10, -3 }, { -14436, 10, -4 }, { -10717, 10, -4 }, { -25593, 10, -4 }, { -20127, 10, -4 }, { -22471, 10, -4 }, { 461, 10, -4 }, { -31883, 10, -4 }, { -33055, 10, -4 }, { 26802, 10, -4 }, { 40419, 10, -4 }, { 31858, 10, -4 }, { 10711, 10, -4 }, { 27221, 10, -4 }, { 32336, 10, -4 }, { 15759, 10, -4 }, { 3178, 10, -4 }, { 11575, 10, -4 }, { 7301, 10, -4 }, { 23662, 10, -4 }, { 5342, 10, -4 }, { 1689, 10, -3 }, { 13708, 10, -4 }, { 9535, 10, -4 }, { -523, 10, -4 }, { -8022, 10, -4 }, { -10861, 10, -4 }, { 4937, 10, -4 }, { -34821, 10, -4 }, { -14046, 10, -4 }, { -33905, 10, -4 }, { -19384, 10, -4 }, { -23556, 10, -4 }, { 1476, 10, -4 }, { 992, 10, -3 }, { -1275, 10, -4 }, { -40127, 10, -4 }, { -42211, 10, -4 } }, z { { -19385, 10, -4 }, { 2957, 10, -4 }, { -18683, 10, -4 }, { 6606, 10, -4 }, { -77, 10, -4 }, { 417, 10, -3 }, { -4629, 10, -4 }, { 7142, 10, -4 }, { -12858, 10, -4 }, { 15212, 10, -4 }, { -412, 10, -3 }, { 14535, 10, -4 }, { -3348, 10, -4 }, { 6715, 10, -4 }, { -18363, 10, -4 }, { 1101, 10, -4 }, { -7621, 10, -4 }, { -22179, 10, -4 }, { -7006, 10, -4 }, { 1354, 10, -3 }, { -1656, 10, -4 }, { -2831, 10, -4 }, { 17733, 10, -4 }, { 11, 10, -2 }, { 954, 10, -3 }, { 1195, 10, -4 }, { 6707, 10, -4 }, { -1852, 10, -4 }, { 6801, 10, -4 }, { 9557, 10, -4 }, { -11052, 10, -4 }, { 331, 10, -3 }, { 13766, 10, -4 }, { -20577, 10, -4 }, { -18091, 10, -4 }, { 22904, 10, -4 }, { 20451, 10, -4 }, { 0, 10, 0 }, { -10659, 10, -4 }, { 17614, 10, -4 }, { 23719, 10, -4 }, { 8794, 10, -4 }, { -1509, 10, -4 }, { -21409, 10, -4 }, { -23776, 10, -4 }, { 7309, 10, -4 }, { -32943, 10, -4 }, { -1708, 10, -3 }, { 20019, 10, -4 }, { -9167, 10, -4 }, { 27372, 10, -4 }, { 12781, 10, -4 }, { -937, 10, -4 }, { 8903, 10, -4 }, { -12653, 10, -4 }, { 2231, 10, -4 }, { 2669, 10, -4 }, { 901, 10, -3 }, { 13917, 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 "039B545700000002" }, { 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 { 689725, 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 { 50776, 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 16843618058734533273", "10169797 241 18202006572918516022", "10622 236 18263639568201171594", "10670039 82 13117994492092294108", "10908659 184 18059863865437531631", "10928967 22 18201714115515433103", "10939801 23 18200872989536681582", "11497681 19 18337395921301097926", "117089 54 18190468336562812795", "11809386 21 18339924818575865729", "12144603 126 18341626892788335048", "12166972 35 18113341907614556006", "12422481 6 17131844157319772373", "12717326 150 18191314771141909811", "1361 4 18263368160385410947", "13782708 43 18040713679773875875", "14211702 104 18340773633147151654", "14251764 30 18261673757306129845", "14347332 77 18409451375553956985", "14480069 147 18334016081842961155", "14951699 99 11455893584926238643", "15019793 15 17979917430031461731", "15320294 125 18060703892573632911", "15352257 5 18187369856612530971", "15475509 35 18413388757010904488", "15728490 51 18272083899723892246", "15728490 83 18340209570554646363", "16114785 44 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17751107832488851459", "6431902 208 18410852127349929046", "66674814 147 18040719121856221018", "7970288 3 18265897033245473163", "96874 4 18410570678169701258" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58483, 10, -2 }, { 2138, 10, -2 }, { 407, 10, -2 }, { 167, 10, -2 }, { 272, 10, -2 }, { 5, 10, -1 }, { 48, 10, -2 }, { 2116, 10, -2 }, { -182, 10, -2 }, { 221, 10, -2 }, { -138, 10, -2 }, { -201, 10, -2 }, { -5, 10, -2 }, { -113, 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 { 1248767, 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 { 3225, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 80, 68, 43, 35, 105, 14, 72, 11, 101, 96, 10, 6, 103, 4, 23, 21, 84, 95, 15, 46, 98, 86, 87, 90, 5, 63, 42, 12, 71, 37, 47, 66, 91, 82, 93, 44, 3, 36, 45, 25, 24, 28, 70, 52, 53, 17, 97, 1, 69, 19, 18, 92, 78, 73, 102, 83, 22, 34, 59, 76, 40, 7, 100, 104, 29, 30, 62, 99, 75, 61, 51, 94, 20, 85, 56, 26, 41, 88, 16, 67, 8, 65, 58, 60, 77, 79, 39, 64, 54, 74, 89, 32, 27, 50, 81, 55, 9, 33, 48, 31, 49, 57, 38, 13 } } } } }, 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 { "37", "1 -0.36", "10 0.27", "11 0.27", "12 0.33", "13 0.44", "14 0.57", "16 -0.14", "17 0.54", "18 0.28", "19 0.08", "2 -0.57", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.81", "42 0.37", "46 0.37", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 -0.73", "7 0.3" } }, { 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 { 9, 10, 0 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 1 13 15 16 18 19 rings", "6 16 19 20 22 23 25 rings", "6 21 24 26 27 29 30 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 30, 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 4 } } }