PC-Compounds ::= { { id { id cid 57398408 }, 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 }, element { cl, 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 28, 6, 12, 41, 13, 14, 19, 12, 21, 26, 18, 21, 7, 8, 30, 9, 31, 32, 10, 33, 34, 11, 35, 36, 11, 37, 38, 39, 40, 18, 15, 42, 43, 16, 44, 45, 17, 46, 47, 17, 48, 49, 50, 51, 20, 22, 23, 24, 25, 27, 24, 52, 25, 53, 54, 55, 28, 56, 29, 57, 29, 58 }, order { 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { -71057, 10, -4 }, { -17963, 10, -4 }, { 45659, 10, -4 }, { -31607, 10, -4 }, { -16363, 10, -4 }, { -691, 10, -3 }, { -5257, 10, -4 }, { -914, 10, -3 }, { -16501, 10, -4 }, { -20376, 10, -4 }, { -18273, 10, -4 }, { -19343, 10, -4 }, { 51292, 10, -4 }, { 53243, 10, -4 }, { 6582, 10, -3 }, { 678, 10, -2 }, { 74122, 10, -4 }, { -10176, 10, -4 }, { 31751, 10, -4 }, { 4043, 10, -4 }, { -29266, 10, -4 }, { 245, 10, -2 }, { 25147, 10, -4 }, { 10646, 10, -4 }, { 11294, 10, -4 }, { -44329, 10, -4 }, { -40686, 10, -4 }, { -55029, 10, -4 }, { -53041, 10, -4 }, { 2544, 10, -4 }, { -4747, 10, -4 }, { 4291, 10, -4 }, { 148, 10, -4 }, { -11314, 10, -4 }, { -25926, 10, -4 }, { -14249, 10, -4 }, { -20893, 10, -4 }, { -3002, 10, -3 }, { -9407, 10, -4 }, { -26809, 10, -4 }, { -26179, 10, -4 }, { 50686, 10, -4 }, { 45701, 10, -4 }, { 49027, 10, -4 }, { 52841, 10, -4 }, { 70149, 10, -4 }, { 66174, 10, -4 }, { 68267, 10, -4 }, { 73535, 10, -4 }, { 84332, 10, -4 }, { 74802, 10, -4 }, { 29289, 10, -4 }, { 30633, 10, -4 }, { 5145, 10, -4 }, { 6299, 10, -4 }, { -45191, 10, -4 }, { -39294, 10, -4 }, { -61753, 10, -4 } }, y { { -4593, 10, -4 }, { 11455, 10, -4 }, { -5326, 10, -4 }, { -798, 10, -3 }, { -23802, 10, -4 }, { 19665, 10, -4 }, { 31835, 10, -4 }, { 23845, 10, -4 }, { 42061, 10, -4 }, { 34094, 10, -4 }, { 46186, 10, -4 }, { -1941, 10, -4 }, { 4836, 10, -4 }, { -8107, 10, -4 }, { 1554, 10, -4 }, { -11355, 10, -4 }, { -565, 10, -4 }, { -11852, 10, -4 }, { -6945, 10, -4 }, { -10183, 10, -4 }, { -21316, 10, -4 }, { -4958, 10, -4 }, { -10551, 10, -4 }, { -6579, 10, -4 }, { -12172, 10, -4 }, { -2555, 10, -4 }, { -29684, 10, -4 }, { -10524, 10, -4 }, { -24542, 10, -4 }, { 1435, 10, -3 }, { 28674, 10, -4 }, { 36744, 10, -4 }, { 2825, 10, -3 }, { 15152, 10, -4 }, { 37998, 10, -4 }, { 50928, 10, -4 }, { 37386, 10, -4 }, { 2941, 10, -3 }, { 51727, 10, -4 }, { 52998, 10, -4 }, { 1661, 10, -3 }, { 14665, 10, -4 }, { 5552, 10, -4 }, { -1671, 10, -3 }, { 578, 10, -4 }, { 9648, 10, -4 }, { -7536, 10, -4 }, { -20966, 10, -4 }, { -12501, 10, -4 }, { -347, 10, -3 }, { 8824, 10, -4 }, { -1999, 10, -4 }, { -12288, 10, -4 }, { -5002, 10, -4 }, { -15016, 10, -4 }, { 795, 10, -3 }, { -40138, 10, -4 }, { -30891, 10, -4 } }, z { { -3642, 10, -4 }, { -5943, 10, -4 }, { -196, 10, -4 }, { -1711, 10, -4 }, { 2475, 10, -4 }, { -1366, 10, -4 }, { -10524, 10, -4 }, { 13203, 10, -4 }, { -8871, 10, -4 }, { 14765, 10, -4 }, { 5707, 10, -4 }, { -28, 10, -2 }, { -9198, 10, -4 }, { 12055, 10, -4 }, { -12569, 10, -4 }, { 874, 10, -3 }, { 35, 10, -4 }, { -19, 10, -3 }, { -197, 10, -4 }, { -191, 10, -4 }, { 152, 10, -3 }, { 11553, 10, -4 }, { -11943, 10, -4 }, { 11556, 10, -4 }, { -11939, 10, -4 }, { -3357, 10, -4 }, { 3182, 10, -4 }, { -1768, 10, -4 }, { 1613, 10, -4 }, { -2189, 10, -4 }, { -21015, 10, -4 }, { -8231, 10, -4 }, { 17054, 10, -4 }, { 19515, 10, -4 }, { -12719, 10, -4 }, { -1491, 10, -3 }, { 25206, 10, -4 }, { 12452, 10, -4 }, { 903, 10, -3 }, { 6603, 10, -4 }, { -8964, 10, -4 }, { -4355, 10, -4 }, { -18598, 10, -4 }, { 17402, 10, -4 }, { 18746, 10, -4 }, { -18552, 10, -4 }, { -18706, 10, -4 }, { 3464, 10, -4 }, { 18006, 10, -4 }, { -2674, 10, -4 }, { 5661, 10, -4 }, { 20843, 10, -4 }, { -21165, 10, -4 }, { 20802, 10, -4 }, { -21171, 10, -4 }, { -5854, 10, -4 }, { 5701, 10, -4 }, { 2873, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BD48800000001" }, { 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 { 748518, 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 { 4579, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18195246607954247910", "102385 1 17981046306345054015", "10595046 47 18260830389544750410", "10670039 82 18339658763222350996", "10930396 42 18125410190401805898", "10940486 97 17986389104196201119", "11101153 10 18336833095543441044", "11421498 54 18113892737038659499", "11578080 2 17201382675233273236", "11582403 64 15435365657749651133", "12107183 9 17612863808946112978", "12107698 1 18408884057977309776", "12166972 35 17603586374126675110", "12236239 1 17530962505493716470", "12516196 113 18340486763649299495", "12788726 201 18335415742616968147", "13383665 225 18196959728400168412", "13533116 47 17821439154616795930", "13540713 4 17773322227893308342", "13782708 43 17703238325841421766", "14028597 1 17895188870483261771", "140371 6 18339374010705512695", "14068700 675 18334011730887999244", "14068700 686 18272379620432547182", "14118638 360 18335701608142349266", "14294032 229 18267315230819553728", "14713325 29 18271247110533443216", "14955137 171 18197499743238504987", "15131766 46 15480672473248905352", "15419008 47 18060697308494523032", "15775530 1 17626680297160649943", "16087824 20 18337671907368113485", "16090146 7 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}, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 36, 41, 37, 7, 28, 32, 43, 40, 34, 15, 9, 30, 3, 35, 31, 27, 21, 19, 10, 45, 11, 17, 16, 20, 25, 4, 33, 13, 5, 29, 14, 18, 22, 12, 44, 38, 24, 42, 8, 6, 23, 2, 26 } } } } }, 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 { "29", "1 -0.14", "12 -0.07", "13 0.37", "14 0.37", "18 0.17", "19 0.1", "2 -0.85", "20 0.05", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.18", "27 -0.11", "28 0.14", "29 -0.15", "3 -0.84", "4 0.33", "41 0.4", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.37" } }, { 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 { 64, 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 cation", "1 2 donor", "1 3 cation", "3 4 5 21 cation", "5 4 5 12 18 21 rings", "6 19 20 22 23 24 25 rings", "6 3 13 14 15 16 17 rings", "6 4 21 26 27 28 29 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }