PC-Compounds ::= { { id { id cid 53301264 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 29, 14, 16, 6, 7, 14, 6, 8, 10, 16, 9, 31, 12, 13, 32, 11, 33, 34, 11, 20, 15, 22, 21, 17, 35, 36, 18, 37, 38, 15, 23, 19, 39, 40, 19, 41, 42, 43, 44, 25, 45, 24, 46, 26, 47, 27, 48, 25, 28, 49, 27, 50, 51, 52, 53, 54, 30, 55, 56, 57, 58, 59 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 10, bottom 8, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 5, bottom 9, below 31, parity clockwise, 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 { { -26501, 10, -4 }, { 21075, 10, -4 }, { -416, 10, -3 }, { 13144, 10, -4 }, { -1171, 10, -3 }, { 2152, 10, -4 }, { 26086, 10, -4 }, { -21816, 10, -4 }, { -681, 10, -4 }, { -13276, 10, -4 }, { -14402, 10, -4 }, { 3606, 10, -3 }, { 31151, 10, -4 }, { 11704, 10, -4 }, { -2136, 10, -4 }, { -13369, 10, -4 }, { 49967, 10, -4 }, { 45071, 10, -4 }, { 54987, 10, -4 }, { 8102, 10, -4 }, { -19608, 10, -4 }, { -2599, 10, -3 }, { -3831, 10, -4 }, { -10813, 10, -4 }, { 2944, 10, -4 }, { -27628, 10, -4 }, { -16552, 10, -4 }, { -16064, 10, -4 }, { -29519, 10, -4 }, { -44388, 10, -4 }, { 4422, 10, -4 }, { 25181, 10, -4 }, { -23498, 10, -4 }, { -31501, 10, -4 }, { 37162, 10, -4 }, { 33246, 10, -4 }, { 24215, 10, -4 }, { 31605, 10, -4 }, { 57002, 10, -4 }, { 49692, 10, -4 }, { 4451, 10, -3 }, { 48661, 10, -4 }, { 56642, 10, -4 }, { 64665, 10, -4 }, { 1872, 10, -3 }, { -30264, 10, -4 }, { -34875, 10, -4 }, { 4683, 10, -4 }, { 9778, 10, -4 }, { -37551, 10, -4 }, { -17784, 10, -4 }, { -10179, 10, -4 }, { -26418, 10, -4 }, { -157, 10, -2 }, { -26608, 10, -4 }, { -23968, 10, -4 }, { -47055, 10, -4 }, { -4748, 10, -3 }, { -50076, 10, -4 } }, y { { 18376, 10, -4 }, { 9874, 10, -4 }, { 24243, 10, -4 }, { 3034, 10, -4 }, { 4075, 10, -4 }, { -2318, 10, -4 }, { 3698, 10, -4 }, { -6693, 10, -4 }, { -16997, 10, -4 }, { 7192, 10, -4 }, { -19425, 10, -4 }, { -5533, 10, -4 }, { 18138, 10, -4 }, { 6894, 10, -4 }, { 7967, 10, -4 }, { 16743, 10, -4 }, { -4577, 10, -4 }, { 19066, 10, -4 }, { 9828, 10, -4 }, { -2746, 10, -3 }, { -32227, 10, -4 }, { 9726, 10, -4 }, { 10608, 10, -4 }, { -42769, 10, -4 }, { -40399, 10, -4 }, { 12369, 10, -4 }, { 12702, 10, -4 }, { -56688, 10, -4 }, { 30097, 10, -4 }, { 30456, 10, -4 }, { -906, 10, -4 }, { 237, 10, -4 }, { -6026, 10, -4 }, { -665, 10, -3 }, { -312, 10, -3 }, { -15971, 10, -4 }, { 24363, 10, -4 }, { 22594, 10, -4 }, { -1077, 10, -3 }, { -8611, 10, -4 }, { 16409, 10, -4 }, { 29407, 10, -4 }, { 13373, 10, -4 }, { 10233, 10, -4 }, { -26291, 10, -4 }, { -33935, 10, -4 }, { 9701, 10, -4 }, { 11194, 10, -4 }, { -48675, 10, -4 }, { 14189, 10, -4 }, { 14764, 10, -4 }, { -62516, 10, -4 }, { -56734, 10, -4 }, { -61675, 10, -4 }, { 39002, 10, -4 }, { 29829, 10, -4 }, { 39312, 10, -4 }, { 21518, 10, -4 }, { 30537, 10, -4 } }, z { { 15776, 10, -4 }, { -20947, 10, -4 }, { 15436, 10, -4 }, { -271, 10, -4 }, { 4517, 10, -4 }, { 7647, 10, -4 }, { 6076, 10, -4 }, { 9607, 10, -4 }, { 5536, 10, -4 }, { -10303, 10, -4 }, { 6851, 10, -4 }, { -972, 10, -4 }, { 6433, 10, -4 }, { -13562, 10, -4 }, { -18809, 10, -4 }, { 12494, 10, -4 }, { 5248, 10, -4 }, { 12629, 10, -4 }, { 5613, 10, -4 }, { 3195, 10, -4 }, { 5897, 10, -4 }, { -15798, 10, -4 }, { -32502, 10, -4 }, { 3426, 10, -4 }, { 2072, 10, -4 }, { -29401, 10, -4 }, { -37773, 10, -4 }, { 2247, 10, -4 }, { 23412, 10, -4 }, { 26225, 10, -4 }, { 1831, 10, -3 }, { 16455, 10, -4 }, { 20432, 10, -4 }, { 4546, 10, -4 }, { -11583, 10, -4 }, { -686, 10, -4 }, { 12217, 10, -4 }, { -3559, 10, -4 }, { -435, 10, -4 }, { 15447, 10, -4 }, { 23258, 10, -4 }, { 12121, 10, -4 }, { -4636, 10, -4 }, { 10736, 10, -4 }, { 2676, 10, -4 }, { 7044, 10, -4 }, { -9537, 10, -4 }, { -39237, 10, -4 }, { 315, 10, -4 }, { -33421, 10, -4 }, { -48363, 10, -4 }, { -4921, 10, -4 }, { -1324, 10, -4 }, { 11983, 10, -4 }, { 1773, 10, -3 }, { 32855, 10, -4 }, { 3206, 10, -3 }, { 31744, 10, -4 }, { 16868, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D501000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 864894, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35828, 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 { "10721379 63 17328259629824957901", "10764073 3 16682269503651577339", "107951 10 18058466338755258128", "11421498 54 17701791381249421373", "11552529 35 18267301126752861506", "11578080 2 17758096469390859373", "11582403 64 17487903306609325945", "12058002 1 18271538571151349549", "12160290 23 18116166621674595250", "12173636 292 18342461439177167672", "12422481 6 17677347017208099433", "12633046 712 18341617049429641868", "12788726 201 17905639900325140915", "13004483 165 17392454990270816166", "13009979 54 17758133861497366706", "133893 2 17617069439972770474", "13965767 371 18043262248816082976", "14400156 96 17541977211618961185", "14863182 85 17831626091087322899", "15219462 58 18058730359512352716", "15324884 4 17315632898859112726", "15878777 1 14932877101224929565", "17980427 26 17982736268289890117", "1813 80 17246942335753642010", "19319366 153 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-2 }, { -73, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1309921, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3188, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 9, 8, 3, 12, 2, 11, 6, 13, 5, 10, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.43", "10 -0.14", "11 -0.14", "14 0.54", "15 0.09", "16 0.66", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 0.28", "3 -0.57", "4 -0.66", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.2", "50 0.15", "51 0.15", "6 0.44", "7 0.3", "8 0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 56, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "5 5 6 8 9 11 rings", "6 10 15 22 23 26 27 rings", "6 4 5 6 10 14 15 rings", "6 7 12 13 17 18 19 rings", "6 9 11 20 21 24 25 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }