PC-Compounds ::= { { id { id cid 24871448 }, 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, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 8, 10, 8, 13, 19, 29, 30, 26, 29, 30, 31, 14, 16, 12, 15, 20, 21, 11, 17, 38, 13, 19, 13, 39, 40, 18, 41, 42, 19, 43, 44, 22, 45, 46, 18, 23, 25, 47, 48, 49, 50, 51, 52, 24, 53, 54, 28, 55, 26, 56, 57, 27, 58, 59, 60, 28, 31, 61, 32, 33, 33, 34, 35, 36, 62, 37, 63, 37, 64, 65 }, order { single, single, single, single, double, double, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 2, bottom 14, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 11, bottom 17, below 38, 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 }, conformers { { x { { 5383, 10, -4 }, { 10837, 10, -4 }, { 18821, 10, -4 }, { -46892, 10, -4 }, { -42847, 10, -4 }, { -43438, 10, -4 }, { 7747, 10, -3 }, { 9489, 10, -4 }, { 22151, 10, -4 }, { 14613, 10, -4 }, { 15144, 10, -4 }, { 14, 10, -1 }, { 13273, 10, -4 }, { 22611, 10, -4 }, { 17525, 10, -4 }, { -1674, 10, -4 }, { 28215, 10, -4 }, { 32232, 10, -4 }, { 17487, 10, -4 }, { 37256, 10, -4 }, { 19757, 10, -4 }, { -14727, 10, -4 }, { 37096, 10, -4 }, { -25932, 10, -4 }, { 45038, 10, -4 }, { -38921, 10, -4 }, { 53806, 10, -4 }, { 49835, 10, -4 }, { -46886, 10, -4 }, { -44874, 10, -4 }, { 66865, 10, -4 }, { -50757, 10, -4 }, { -49541, 10, -4 }, { -55006, 10, -4 }, { -5251, 10, -3 }, { -58065, 10, -4 }, { -56832, 10, -4 }, { 10543, 10, -4 }, { 3716, 10, -4 }, { 18381, 10, -4 }, { 20348, 10, -4 }, { 27543, 10, -4 }, { 7315, 10, -4 }, { 24088, 10, -4 }, { 1176, 10, -4 }, { -3325, 10, -4 }, { 39786, 10, -4 }, { 40682, 10, -4 }, { 4309, 10, -3 }, { 22877, 10, -4 }, { 9157, 10, -4 }, { 25385, 10, -4 }, { -13476, 10, -4 }, { -17535, 10, -4 }, { 34164, 10, -4 }, { -27336, 10, -4 }, { -23036, 10, -4 }, { 48076, 10, -4 }, { -37703, 10, -4 }, { -46696, 10, -4 }, { 56573, 10, -4 }, { -5596, 10, -3 }, { -51565, 10, -4 }, { -6145, 10, -3 }, { -59282, 10, -4 } }, y { { 9546, 10, -4 }, { -4721, 10, -4 }, { -20556, 10, -4 }, { 27916, 10, -4 }, { -18208, 10, -4 }, { 5144, 10, -4 }, { 30513, 10, -4 }, { 8711, 10, -4 }, { -38208, 10, -4 }, { 2433, 10, -4 }, { -11777, 10, -4 }, { -28383, 10, -4 }, { -14543, 10, -4 }, { 16597, 10, -4 }, { -37126, 10, -4 }, { 15107, 10, -4 }, { 899, 10, -3 }, { 15284, 10, -4 }, { -22872, 10, -4 }, { -35217, 10, -4 }, { -52557, 10, -4 }, { 7357, 10, -4 }, { 8288, 10, -4 }, { 13952, 10, -4 }, { 20886, 10, -4 }, { 6056, 10, -4 }, { 20146, 10, -4 }, { 13869, 10, -4 }, { 16068, 10, -4 }, { -6767, 10, -4 }, { 25868, 10, -4 }, { 10681, 10, -4 }, { -3126, 10, -4 }, { 17211, 10, -4 }, { -11132, 10, -4 }, { 9303, 10, -4 }, { -4732, 10, -4 }, { 3109, 10, -4 }, { -32023, 10, -4 }, { -27925, 10, -4 }, { 27309, 10, -4 }, { 13395, 10, -4 }, { -40974, 10, -4 }, { -43082, 10, -4 }, { 15328, 10, -4 }, { 25452, 10, -4 }, { -25134, 10, -4 }, { -36106, 10, -4 }, { -42279, 10, -4 }, { -53655, 10, -4 }, { -55267, 10, -4 }, { -59828, 10, -4 }, { -2959, 10, -4 }, { 686, 10, -3 }, { 3355, 10, -4 }, { 24276, 10, -4 }, { 14496, 10, -4 }, { 2587, 10, -3 }, { -3981, 10, -4 }, { 11235, 10, -4 }, { 13214, 10, -4 }, { 27998, 10, -4 }, { -21919, 10, -4 }, { 14017, 10, -4 }, { -10639, 10, -4 } }, z { { -781, 10, -4 }, { 18047, 10, -4 }, { -26056, 10, -4 }, { 8117, 10, -4 }, { 982, 10, -3 }, { 13133, 10, -4 }, { -4751, 10, -4 }, { 12943, 10, -4 }, { 5745, 10, -4 }, { -9179, 10, -4 }, { -4384, 10, -4 }, { 14408, 10, -4 }, { 8627, 10, -4 }, { 14963, 10, -4 }, { -8879, 10, -4 }, { 21226, 10, -4 }, { -8526, 10, -4 }, { 3389, 10, -4 }, { -14046, 10, -4 }, { 6836, 10, -4 }, { 10774, 10, -4 }, { 19786, 10, -4 }, { -19335, 10, -4 }, { 27826, 10, -4 }, { 4272, 10, -4 }, { 2675, 10, -3 }, { -6547, 10, -4 }, { -18336, 10, -4 }, { 5338, 10, -4 }, { 6201, 10, -4 }, { -5556, 10, -4 }, { -7696, 10, -4 }, { -7174, 10, -4 }, { -19083, 10, -4 }, { -18012, 10, -4 }, { -30194, 10, -4 }, { -29664, 10, -4 }, { -19326, 10, -4 }, { 15656, 10, -4 }, { 24465, 10, -4 }, { 15777, 10, -4 }, { 2422, 10, -3 }, { -10033, 10, -4 }, { -15341, 10, -4 }, { 31821, 10, -4 }, { 17958, 10, -4 }, { 3408, 10, -4 }, { 17209, 10, -4 }, { 816, 10, -4 }, { 2122, 10, -3 }, { 10168, 10, -4 }, { 4811, 10, -4 }, { 23285, 10, -4 }, { 921, 10, -3 }, { -28562, 10, -4 }, { 24435, 10, -4 }, { 38391, 10, -4 }, { 13458, 10, -4 }, { 30965, 10, -4 }, { 32482, 10, -4 }, { -26847, 10, -4 }, { -19492, 10, -4 }, { -17608, 10, -4 }, { -39384, 10, -4 }, { -38454, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017B821800000001" }, { 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 { 854226, 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 { 67501, 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 { "10169797 241 16987981934053883115", "10319688 77 17469591919786078594", "10764073 3 15213560309641944072", "10928967 22 16845281762167446167", "10974685 15 16734416934701495035", "11007060 377 17986956443532332816", "11049842 53 13768217025463979049", "11135926 11 18410863161194564553", "11434127 23 18340493369377124717", "11488393 25 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17461170855013023967", "57527295 17 18202558480764181737", "6691757 9 18199205052083581712", "6700243 42 15506369052185666963" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72213, 10, -2 }, { 156, 10, -1 }, { 468, 10, -2 }, { 291, 10, -2 }, { 63, 10, -1 }, { 664, 10, -2 }, { -39, 10, -2 }, { -1275, 10, -2 }, { -891, 10, -2 }, { -774, 10, -2 }, { 75, 10, -2 }, { 391, 10, -2 }, { -52, 10, -2 }, { -154, 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 { 1605423, 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 { 3811, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 52, 56, 54, 9, 38, 7, 49, 14, 45, 17, 11, 12, 53, 35, 23, 41, 10, 21, 27, 19, 29, 34, 48, 55, 2, 50, 20, 16, 8, 18, 51, 40, 43, 31, 6, 13, 24, 60, 5, 47, 58, 33, 3, 22, 46, 42, 15, 57, 4, 30, 32, 26, 44, 37, 39, 28, 59, 36 } } } } }, 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 { "38", "1 -0.56", "10 0.56", "11 -0.12", "12 0.14", "13 -0.06", "14 0.14", "15 0.06", "17 -0.14", "18 -0.14", "19 0.49", "2 -0.36", "23 -0.15", "25 -0.15", "26 0.3", "27 0.07", "28 -0.15", "29 0.54", "3 -0.57", "30 0.54", "31 0.48", "32 0.09", "33 0.09", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.57", "5 -0.57", "55 0.15", "58 0.15", "6 -0.42", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.56", "8 0.56" } }, { 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "3 9 20 21 hydrophobe", "5 6 29 30 32 33 rings", "6 1 2 8 10 11 13 rings", "6 1 8 10 14 17 18 rings", "6 17 18 23 25 27 28 rings", "6 32 33 34 35 36 37 rings", "6 9 11 12 13 15 19 rings" } } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }