PC-Compounds ::= { { id { id cid 71760560 }, 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 }, element { o, o, o, o, n, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 23, 56, 24, 28, 32, 9, 30, 11, 12, 14, 15, 20, 24, 19, 22, 49, 24, 29, 55, 31, 11, 12, 15, 16, 35, 36, 37, 38, 14, 17, 18, 39, 40, 41, 42, 43, 19, 21, 18, 44, 45, 46, 47, 20, 23, 48, 22, 25, 26, 50, 51, 27, 52, 28, 53, 28, 54, 30, 31, 33, 34, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, double, 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, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 6, top 23, bottom 19, below 48, 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 }, conformers { { x { { 12937, 10, -4 }, { 30107, 10, -4 }, { -56327, 10, -4 }, { 65564, 10, -4 }, { -18549, 10, -4 }, { 14339, 10, -4 }, { -10744, 10, -4 }, { 35905, 10, -4 }, { 588, 10, -2 }, { -7551, 10, -4 }, { -5481, 10, -4 }, { -18082, 10, -4 }, { -30707, 10, -4 }, { -17482, 10, -4 }, { 4417, 10, -4 }, { -12772, 10, -4 }, { -33925, 10, -4 }, { -4092, 10, -3 }, { -4075, 10, -4 }, { 1018, 10, -3 }, { -252, 10, -2 }, { -23628, 10, -4 }, { 12277, 10, -4 }, { 27142, 10, -4 }, { -37671, 10, -4 }, { -33877, 10, -4 }, { -47999, 10, -4 }, { -46114, 10, -4 }, { 46366, 10, -4 }, { 58059, 10, -4 }, { 47364, 10, -4 }, { -5377, 10, -3 }, { 63813, 10, -4 }, { 37606, 10, -4 }, { 3238, 10, -4 }, { -4992, 10, -4 }, { -27579, 10, -4 }, { -14412, 10, -4 }, { -34305, 10, -4 }, { -10106, 10, -4 }, { -13909, 10, -4 }, { 882, 10, -3 }, { 1393, 10, -4 }, { -26656, 10, -4 }, { -39656, 10, -4 }, { -51333, 10, -4 }, { 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-18347, 10, -4 }, { -26318, 10, -4 }, { -14943, 10, -4 }, { -16429, 10, -4 }, { -27379, 10, -4 }, { -44818, 10, -4 }, { -44121, 10, -4 }, { -43709, 10, -4 }, { -18804, 10, -4 }, { -473, 10, -3 }, { -65114, 10, -4 }, { -67197, 10, -4 }, { -46726, 10, -4 }, { -44675, 10, -4 }, { 18714, 10, -4 }, { 35066, 10, -4 }, { 20889, 10, -4 }, { 19739, 10, -4 }, { -7738, 10, -4 }, { 41214, 10, -4 }, { 6471, 10, -4 }, { 13577, 10, -4 }, { 41089, 10, -4 }, { 50848, 10, -4 }, { 5109, 10, -3 }, { 48158, 10, -4 }, { 29869, 10, -4 }, { 20051, 10, -4 }, { 20905, 10, -4 }, { -14634, 10, -4 }, { -26958, 10, -4 }, { -21896, 10, -4 } }, z { { -20289, 10, -4 }, { -11696, 10, -4 }, { 14142, 10, -4 }, { 16365, 10, -4 }, { -289, 10, -4 }, { -12823, 10, -4 }, { -2186, 10, -4 }, { -4094, 10, -4 }, { 22003, 10, -4 }, { -9336, 10, -4 }, { 2749, 10, -4 }, { -14042, 10, -4 }, { -3147, 10, -4 }, { -405, 10, -4 }, { -18902, 10, -4 }, { -5397, 10, -4 }, { 2613, 10, -4 }, { 7816, 10, -4 }, { -6384, 10, -4 }, { -10863, 10, -4 }, { -432, 10, -4 }, { 1463, 10, -4 }, { -23672, 10, -4 }, { -9579, 10, -4 }, { 2796, 10, -4 }, { 6323, 10, -4 }, { 7663, 10, -4 }, { 9386, 10, -4 }, { 5165, 10, -4 }, { 635, 10, -3 }, { 1515, 10, -3 }, { 15685, 10, -4 }, { -715, 10, -4 }, { 18581, 10, -4 }, { 1827, 10, -4 }, { 12603, 10, -4 }, { -17669, 10, -4 }, { -21774, 10, -4 }, { -13176, 10, -4 }, { -766, 10, -3 }, { 9452, 10, -4 }, { -20937, 10, -4 }, { -28546, 10, -4 }, { 907, 10, -3 }, { -3511, 10, -4 }, { 5171, 10, -4 }, { 1776, 10, -3 }, { -2774, 10, -4 }, { -1771, 10, -4 }, { -30917, 10, -4 }, { -28455, 10, -4 }, { 1588, 10, -4 }, { 7474, 10, -4 }, { 10107, 10, -4 }, { -8347, 10, -4 }, { -28553, 10, -4 }, { 1954, 10, -3 }, { 6074, 10, -4 }, { 23107, 10, -4 }, { 4186, 10, -4 }, { -822, 10, -4 }, { -11105, 10, -4 }, { 17846, 10, -4 }, { 11915, 10, -4 }, { 2885, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0446FAB000000001" }, { 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 { 981978, 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 { 71231, 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 18340755005742029307", "11136131 41 16684847923281032283", "11399510 152 18056175086137098234", "11578080 2 17203343211993040718", "12422481 6 17827357674615047169", "12608794 3 18334007264365085733", "12633257 1 18340756071257960832", "12788726 201 18048330121294813487", "13140716 1 18267868474220011581", "13540713 4 17916885568311109054", "13540713 5 18043262438074465868", "13692114 37 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10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 38, 46, 47, 50, 15, 10, 26, 28, 54, 16, 34, 35, 27, 53, 31, 39, 32, 6, 12, 14, 51, 19, 29, 42, 52, 49, 37, 45, 17, 30, 13, 44, 18, 41, 2, 4, 7, 40, 24, 48, 22, 20, 36, 9, 21, 33, 5, 3, 23, 8, 43, 11, 25 } } } } }, 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 { "44", "1 -0.68", "10 0.16", "11 0.21", "12 0.21", "13 -0.19", "14 0.37", "15 0.3", "16 -0.16", "17 -0.2", "18 -0.2", "19 -0.33", "2 -0.57", "20 0.48", "22 -0.15", "23 0.28", "24 0.69", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.06", "3 -0.36", "30 -0.04", "31 0.11", "32 0.28", "33 0.18", "34 0.18", "39 0.1", "4 -0.02", "44 0.1", "45 0.1", "46 0.1", "47 0.1", "49 0.27", "5 -0.69", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.4", "6 -0.66", "7 0.03", "8 -0.49", "9 -0.41" } }, { 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 { 88, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 donor", "1 9 acceptor", "4 5 10 11 12 rings", "5 4 9 29 30 31 rings", "5 7 16 19 21 22 rings", "6 21 22 25 26 27 28 rings", "6 6 10 15 16 19 20 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 2 } } }