PC-Compounds ::= { { id { id cid 53348004 }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, element { o, o, o, o, n, 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, 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, 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, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 36, 36, 36, 37, 37, 37 }, aid2 { 24, 25, 33, 36, 35, 37, 11, 14, 25, 17, 24, 60, 8, 9, 28, 29, 10, 29, 12, 13, 38, 15, 39, 40, 16, 41, 42, 19, 24, 43, 18, 44, 45, 18, 46, 47, 20, 21, 48, 49, 50, 26, 27, 51, 22, 52, 53, 23, 54, 55, 23, 56, 57, 58, 59, 28, 61, 62, 63, 64, 65, 66, 67, 68, 30, 31, 32, 33, 69, 34, 70, 35, 35, 71, 72, 73, 74, 75, 76, 77 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 19, bottom 24, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 51703, 10, -4 }, { 7455, 10, -4 }, { -56983, 10, -4 }, { -79034, 10, -4 }, { 27595, 10, -4 }, { 31314, 10, -4 }, { -7981, 10, -4 }, { -1699, 10, -3 }, { -12795, 10, -4 }, { -2587, 10, -3 }, { 34837, 10, -4 }, { 29479, 10, -4 }, { 3423, 10, -3 }, { 35412, 10, -4 }, { 36641, 10, -4 }, { 41372, 10, -4 }, { 33895, 10, -4 }, { 36041, 10, -4 }, { 46846, 10, -4 }, { 28945, 10, -4 }, { 2596, 10, -3 }, { 1402, 10, -3 }, { 12172, 10, -4 }, { 4053, 10, -3 }, { 13748, 10, -4 }, { 41976, 10, -4 }, { 54835, 10, -4 }, { 6723, 10, -4 }, { -28052, 10, -4 }, { -4112, 10, -3 }, { -42773, 10, -4 }, { -52189, 10, -4 }, { -55493, 10, -4 }, { -64909, 10, -4 }, { -66561, 10, -4 }, { -45167, 10, -4 }, { -89809, 10, -4 }, { 45404, 10, -4 }, { 30785, 10, -4 }, { 18766, 10, -4 }, { 24022, 10, -4 }, { 39138, 10, -4 }, { 29113, 10, -4 }, { 32143, 10, -4 }, { 47123, 10, -4 }, { 52129, 10, -4 }, { 40184, 10, -4 }, { 44657, 10, -4 }, { 41837, 10, -4 }, { 25663, 10, -4 }, { 53986, 10, -4 }, { 33839, 10, -4 }, { 30863, 10, -4 }, { 25349, 10, -4 }, { 30637, 10, -4 }, { 8289, 10, -4 }, { 10448, 10, -4 }, { 811, 10, -3 }, { 5109, 10, -4 }, { 22142, 10, -4 }, { 34787, 10, -4 }, { 5044, 10, -3 }, { 37002, 10, -4 }, { 62631, 10, -4 }, { 59845, 10, -4 }, { 48366, 10, -4 }, { 709, 10, -3 }, { 10965, 10, -4 }, { -33946, 10, -4 }, { -51207, 10, -4 }, { -7304, 10, -3 }, { -48217, 10, -4 }, { -40507, 10, -4 }, { -38169, 10, -4 }, { -98968, 10, -4 }, { -88757, 10, -4 }, { -91091, 10, -4 } }, y { { -12151, 10, -4 }, { 17106, 10, -4 }, { -17855, 10, -4 }, { -3017, 10, -4 }, { 8841, 10, -4 }, { -21076, 10, -4 }, { 10375, 10, -4 }, { 3367, 10, -4 }, { 20559, 10, -4 }, { 20389, 10, -4 }, { 12886, 10, -4 }, { 5657, 10, -4 }, { 28082, 10, -4 }, { 246, 10, -3 }, { 10194, 10, -4 }, { 32594, 10, -4 }, { -34679, 10, -4 }, { 25349, 10, -4 }, { 11347, 10, -4 }, { -37385, 10, -4 }, { -44681, 10, -4 }, { -40134, 10, -4 }, { -45219, 10, -4 }, { -10831, 10, -4 }, { 11511, 10, -4 }, { 24883, 10, -4 }, { 4092, 10, -4 }, { 6995, 10, -4 }, { 10011, 10, -4 }, { 6641, 10, -4 }, { -4084, 10, -4 }, { 14089, 10, -4 }, { -7361, 10, -4 }, { 10813, 10, -4 }, { 88, 10, -4 }, { -24952, 10, -4 }, { 5095, 10, -4 }, { 10143, 10, -4 }, { -5165, 10, -4 }, { 7213, 10, -4 }, { 31979, 10, -4 }, { 33133, 10, -4 }, { 76, 10, -4 }, { 5324, 10, -4 }, { 6979, 10, -4 }, { 30672, 10, -4 }, { 43414, 10, -4 }, { -36552, 10, -4 }, { 28312, 10, -4 }, { 28404, 10, -4 }, { 13522, 10, -4 }, { -4637, 10, -3 }, { -2918, 10, -3 }, { -42002, 10, -4 }, { -5458, 10, -3 }, { -30893, 10, -4 }, { -47361, 10, -4 }, { -55384, 10, -4 }, { -38775, 10, -4 }, { -1892, 10, -3 }, { 29853, 10, -4 }, { 31665, 10, -4 }, { 23607, 10, -4 }, { 10643, 10, -4 }, { -486, 10, -3 }, { 1095, 10, -4 }, { -3871, 10, -4 }, { 11981, 10, -4 }, { -9647, 10, -4 }, { 225, 10, -2 }, { 17033, 10, -4 }, { -32948, 10, -4 }, { -29798, 10, -4 }, { -18582, 10, -4 }, { 1215, 10, -4 }, { 15483, 10, -4 }, { 428, 10, -3 } }, z { { 1037, 10, -4 }, { -7249, 10, -4 }, { -15691, 10, -4 }, { -7573, 10, -4 }, { 1221, 10, -4 }, { 7615, 10, -4 }, { 14729, 10, -4 }, { 77, 10, -2 }, { 21991, 10, -4 }, { 19708, 10, -4 }, { -10586, 10, -4 }, { -22972, 10, -4 }, { -12308, 10, -4 }, { 11508, 10, -4 }, { -35665, 10, -4 }, { -25022, 10, -4 }, { 3583, 10, -4 }, { -37351, 10, -4 }, { 16847, 10, -4 }, { -10567, 10, -4 }, { 11907, 10, -4 }, { -8951, 10, -4 }, { 535, 10, -3 }, { 5991, 10, -4 }, { 1773, 10, -4 }, { 22131, 10, -4 }, { 27717, 10, -4 }, { 14492, 10, -4 }, { 11141, 10, -4 }, { 6325, 10, -4 }, { -2441, 10, -4 }, { 10397, 10, -4 }, { -7133, 10, -4 }, { 5701, 10, -4 }, { -3063, 10, -4 }, { -19359, 10, -4 }, { -2929, 10, -4 }, { -9778, 10, -4 }, { -21818, 10, -4 }, { -24521, 10, -4 }, { -12664, 10, -4 }, { -3965, 10, -4 }, { 20129, 10, -4 }, { -44392, 10, -4 }, { -35282, 10, -4 }, { -24043, 10, -4 }, { -26298, 10, -4 }, { 4386, 10, -4 }, { -46166, 10, -4 }, { -39167, 10, -4 }, { 8815, 10, -4 }, { -14527, 10, -4 }, { -17542, 10, -4 }, { 22503, 10, -4 }, { 11209, 10, -4 }, { -10358, 10, -4 }, { -16355, 10, -4 }, { 5541, 10, -4 }, { 1071, 10, -3 }, { 11382, 10, -4 }, { 15633, 10, -4 }, { 23662, 10, -4 }, { 31818, 10, -4 }, { 31764, 10, -4 }, { 23935, 10, -4 }, { 36035, 10, -4 }, { 15584, 10, -4 }, { 23259, 10, -4 }, { -5393, 10, -4 }, { 17218, 10, -4 }, { 9284, 10, -4 }, { -26192, 10, -4 }, { -1071, 10, -3 }, { -24877, 10, -4 }, { -751, 10, -3 }, { -6238, 10, -4 }, { 7918, 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 "032E06A400000005" }, { 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 { 1006471, 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 { 55826, 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 { "11135609 149 17607785236934513234", "11796584 16 17561083592677418633", "12539747 167 17393615005530165874", "12728209 76 17749102284656625581", "12758862 65 16343410795538077306", "12788726 201 17616822467080518314", "13533116 47 18270963440538333371", "1361 2 18410290294098730106", "14092694 8 17822557409106922055", "15001296 14 18272642438076624083", "15183329 4 16950561056835940033", "15250474 111 18343864407745995695", "15264996 154 18200323121717288407", "15448158 6 17695907731521900938", "15799311 1 18202571670461379523", "16114785 44 16050368029902728944", "18365409 1 18269271425957786366", "19315092 285 17986101916786146338", "21223535 225 16879047682483458565", "21304303 282 17322969201792029636", "25222932 49 17560220535593542053", "3044373 193 17240486914192601993", "4073 2 18200020893557595699", "4093350 32 17821732745316057269", "44317340 157 16732988665076150953", "46194498 28 17821731606775001895", "463206 1 18272081721553669803", "474144 1 18341620265600894255", "513532 50 17846786178738546782", "5223283 242 17317034746378212405", "54076057 255 9583232898749448346" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70808, 10, -2 }, { 1818, 10, -2 }, { 495, 10, -2 }, { 3, 10, 0 }, { 4463, 10, -2 }, { 703, 10, -2 }, { -173, 10, -2 }, { -341, 10, -2 }, { -193, 10, -2 }, { -76, 10, -1 }, { -133, 10, -2 }, { -476, 10, -2 }, { -251, 10, -2 }, { -395, 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 { 1481204, 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 { 4004, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 35, 93, 114, 127, 85, 59, 98, 16, 29, 131, 65, 20, 45, 7, 14, 125, 95, 68, 41, 79, 51, 58, 43, 15, 117, 21, 31, 134, 75, 53, 111, 25, 135, 89, 47, 17, 106, 109, 86, 42, 33, 18, 119, 3, 52, 110, 77, 132, 67, 87, 32, 61, 103, 48, 122, 56, 28, 24, 120, 88, 76, 113, 19, 55, 84, 12, 4, 104, 126, 121, 38, 94, 8, 63, 23, 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"Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 19 26 27 hydrophobe", "3 8 10 29 cation", "5 17 20 21 22 23 rings", "5 7 8 9 10 29 rings", "6 11 12 13 15 16 18 rings", "6 30 31 32 33 34 35 rings" } } }, count { heavy-atom 37, 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 2 } } }