PC-Compounds ::= { { id { id cid 56442891 }, 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 }, element { s, f, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 21, 22, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 23, 26, 30, 30, 13, 24, 30, 20, 13, 14, 36, 20, 23, 41, 22, 23, 11, 12, 13, 31, 12, 32, 33, 34, 35, 15, 16, 17, 37, 18, 38, 19, 39, 19, 40, 20, 22, 24, 25, 26, 27, 28, 42, 43, 29, 44, 29, 45, 46, 47 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, 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 }, conformers { { x { { 1782, 10, -3 }, { 35002, 10, -4 }, { 35344, 10, -4 }, { -67852, 10, -4 }, { 46185, 10, -4 }, { 2053, 10, -4 }, { -60735, 10, -4 }, { 1478, 10, -4 }, { 25169, 10, -4 }, { -84282, 10, -4 }, { -88641, 10, -4 }, { -93268, 10, -4 }, { -7005, 10, -3 }, { -46818, 10, -4 }, { -39066, 10, -4 }, { -40658, 10, -4 }, { -25153, 10, -4 }, { -26746, 10, -4 }, { -18993, 10, -4 }, { -4165, 10, -4 }, { 49693, 10, -4 }, { 36596, 10, -4 }, { 14678, 10, -4 }, { 54109, 10, -4 }, { 58017, 10, -4 }, { 34624, 10, -4 }, { 66848, 10, -4 }, { 70758, 10, -4 }, { 75173, 10, -4 }, { 4288, 10, -3 }, { -8885, 10, -3 }, { -95892, 10, -4 }, { -81528, 10, -4 }, { -89161, 10, -4 }, { -103634, 10, -4 }, { -64459, 10, -4 }, { -43734, 10, -4 }, { -45994, 10, -4 }, { -19297, 10, -4 }, { -2237, 10, -3 }, { -477, 10, -3 }, { 54764, 10, -4 }, { 41922, 10, -4 }, { 7054, 10, -3 }, { 77241, 10, -4 }, { 85107, 10, -4 }, { 5157, 10, -3 } }, y { { -27082, 10, -4 }, { 31546, 10, -4 }, { 23414, 10, -4 }, { -16818, 10, -4 }, { 12456, 10, -4 }, { 10442, 10, -4 }, { 5498, 10, -4 }, { -9467, 10, -4 }, { -6273, 10, -4 }, { -2, 10, -2 }, { 10236, 10, -4 }, { -3954, 10, -4 }, { -4838, 10, -4 }, { 4546, 10, -4 }, { 16061, 10, -4 }, { -7921, 10, -4 }, { 15107, 10, -4 }, { -8873, 10, -4 }, { 264, 10, -3 }, { 1623, 10, -4 }, { -8266, 10, -4 }, { -13029, 10, -4 }, { -12768, 10, -4 }, { 4299, 10, -4 }, { -16395, 10, -4 }, { -24529, 10, -4 }, { 8734, 10, -4 }, { -1196, 10, -3 }, { 606, 10, -4 }, { 25163, 10, -4 }, { 42, 10, -4 }, { 17572, 10, -4 }, { 13967, 10, -4 }, { -9697, 10, -4 }, { -6151, 10, -4 }, { 14926, 10, -4 }, { 25842, 10, -4 }, { -17269, 10, -4 }, { 24205, 10, -4 }, { -18796, 10, -4 }, { -15886, 10, -4 }, { -26205, 10, -4 }, { -3139, 10, -3 }, { 18414, 10, -4 }, { -18286, 10, -4 }, { 4043, 10, -4 }, { 3144, 10, -3 } }, z { { -12624, 10, -4 }, { -1469, 10, -3 }, { 5476, 10, -4 }, { 1093, 10, -4 }, { -11106, 10, -4 }, { 10473, 10, -4 }, { 3534, 10, -4 }, { -2139, 10, -4 }, { 838, 10, -4 }, { 2348, 10, -4 }, { -7513, 10, -4 }, { -9069, 10, -4 }, { 2246, 10, -4 }, { 3796, 10, -4 }, { 5171, 10, -4 }, { 2701, 10, -4 }, { 5452, 10, -4 }, { 2982, 10, -4 }, { 4357, 10, -4 }, { 4645, 10, -4 }, { 568, 10, -4 }, { -298, 10, -3 }, { -3693, 10, -4 }, { -3578, 10, -4 }, { 8261, 10, -4 }, { -10334, 10, -4 }, { -3, 10, -3 }, { 11809, 10, -4 }, { 7664, 10, -4 }, { -5656, 10, -4 }, { 12191, 10, -4 }, { -4204, 10, -4 }, { -14779, 10, -4 }, { -17283, 10, -4 }, { -6822, 10, -4 }, { 4452, 10, -4 }, { 6024, 10, -4 }, { 1694, 10, -4 }, { 6477, 10, -4 }, { 2444, 10, -4 }, { -6923, 10, -4 }, { 11648, 10, -4 }, { -14411, 10, -4 }, { -3302, 10, -4 }, { 17801, 10, -4 }, { 10396, 10, -4 }, { -3468, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035D400B00000002" }, { 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 { 880924, 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 { 40597, 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 { "10 15 18342173367320847546", "10162869 55 18342730841169484335", "10835480 77 18339922598557535773", "10883706 142 15913321378543558642", "11135609 127 18339076107115482436", "11315181 36 17703791398086810923", "11408170 108 15719942524640105978", "11719270 70 18343584031901539966", "11724838 91 18341894091419788918", "12741549 16 16443338772832771292", "12838862 33 18129929123152300751", "13914758 101 16226044458081506717", "14040221 8 17168148888733646012", "14117953 113 18412834581817834006", "14118638 360 17632300017207044059", "14251764 18 17846499214914795147", "14251764 46 18259983764678798403", "14429380 56 18408317809277996149", "15131766 46 17170694442819873340", "15183329 4 18341059565909512401", "15419008 47 16805315596154431421", "15728490 51 17561357397053951319", "15840311 113 18261115206370216060", "16120349 18 18409164433484487029", "20554085 129 16370442263595699257", "21049683 271 17918270961399112593", "21150785 3 16917348134748962479", "22149856 69 17560254535035231875", "22224240 67 16630520726807909647", "23522609 53 17630355033125925313", "23559900 14 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}, value fval { 1234872, 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 { 3191, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 12, 34, 18, 27, 16, 7, 24, 15, 19, 23, 9, 10, 5, 14, 35, 36, 17, 6, 11, 20, 33, 22, 29, 32, 30, 13, 8, 1, 26, 31, 28, 4, 25, 3, 21 } } } } }, 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 { "46", "1 -0.08", "10 -0.1", "11 -0.2", "12 -0.2", "13 0.63", "14 0.12", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.34", "20 0.54", "21 0.05", "22 0.17", "23 0.44", "24 0.08", "25 -0.15", "26 -0.11", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.96", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "6 -0.57", "7 -0.55", "8 -0.49", "9 -0.57" } }, { 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 { 96, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 9 22 23 26 rings", "6 14 15 16 17 18 19 rings", "6 21 24 25 27 28 29 rings" } } }, count { heavy-atom 30, 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 25 } } }