PC-Compounds ::= { { id { id cid 54706027 }, 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 }, element { o, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 24, 24, 24, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 17, 42, 14, 23, 25, 10, 10, 11, 12, 14, 9, 23, 43, 25, 44, 28, 13, 18, 15, 31, 32, 17, 19, 16, 20, 33, 34, 17, 23, 21, 35, 22, 36, 37, 38, 39, 22, 40, 41, 25, 26, 27, 28, 45, 29, 46, 30, 30, 47, 48 }, order { single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 12459, 10, -4 }, { 26697, 10, -4 }, { 1181, 10, -4 }, { -22796, 10, -4 }, { -8552, 10, -3 }, { -70722, 10, -4 }, { 42881, 10, -4 }, { -2888, 10, -4 }, { -16157, 10, -4 }, { -73639, 10, -4 }, { 46051, 10, -4 }, { 53755, 10, -4 }, { 35665, 10, -4 }, { 29753, 10, -4 }, { 59344, 10, -4 }, { 18797, 10, -4 }, { 21707, 10, -4 }, { 59337, 10, -4 }, { 3882, 10, -3 }, { 48916, 10, -4 }, { 62287, 10, -4 }, { 52028, 10, -4 }, { 4808, 10, -4 }, { -39599, 10, -4 }, { -2544, 10, -3 }, { -4988, 10, -3 }, { -42605, 10, -4 }, { -63168, 10, -4 }, { -55894, 10, -4 }, { -66175, 10, -4 }, { 6159, 10, -3 }, { 50106, 10, -4 }, { 63647, 10, -4 }, { 67527, 10, -4 }, { 6783, 10, -3 }, { 31159, 10, -4 }, { 41033, 10, -4 }, { 44301, 10, -4 }, { 53611, 10, -4 }, { 72602, 10, -4 }, { 54266, 10, -4 }, { 15483, 10, -4 }, { 539, 10, -4 }, { -18338, 10, -4 }, { -47363, 10, -4 }, { -34914, 10, -4 }, { -5824, 10, -3 }, { -76408, 10, -4 } }, y { { -20299, 10, -4 }, { 24926, 10, -4 }, { 12932, 10, -4 }, { -12143, 10, -4 }, { -7157, 10, -4 }, { -23372, 10, -4 }, { 8708, 10, -4 }, { 447, 10, -3 }, { 8052, 10, -4 }, { -11176, 10, -4 }, { -5045, 10, -4 }, { 18463, 10, -4 }, { -1447, 10, -3 }, { 13136, 10, -4 }, { 2177, 10, -3 }, { 29, 10, -2 }, { -1008, 10, -3 }, { -9396, 10, -4 }, { -28021, 10, -4 }, { 27853, 10, -4 }, { -22856, 10, -4 }, { -32176, 10, -4 }, { 7357, 10, -4 }, { 3539, 10, -4 }, { -958, 10, -4 }, { -5849, 10, -4 }, { 17152, 10, -4 }, { -1624, 10, -4 }, { 21376, 10, -4 }, { 11988, 10, -4 }, { 1486, 10, -3 }, { 27728, 10, -4 }, { 13039, 10, -4 }, { 28966, 10, -4 }, { -267, 10, -3 }, { -357, 10, -2 }, { 20673, 10, -4 }, { 36695, 10, -4 }, { 30941, 10, -4 }, { -26033, 10, -4 }, { -42663, 10, -4 }, { -27554, 10, -4 }, { -79, 10, -4 }, { 17043, 10, -4 }, { -16421, 10, -4 }, { 24758, 10, -4 }, { 31973, 10, -4 }, { 15646, 10, -4 } }, z { { 1819, 10, -4 }, { 7113, 10, -4 }, { 16428, 10, -4 }, { 441, 10, -3 }, { -2813, 10, -4 }, { -2902, 10, -4 }, { 3553, 10, -4 }, { -488, 10, -3 }, { -4787, 10, -4 }, { -2474, 10, -4 }, { 1323, 10, -4 }, { 4145, 10, -4 }, { 77, 10, -3 }, { 5184, 10, -4 }, { -9642, 10, -4 }, { 453, 10, -3 }, { 2488, 10, -4 }, { -333, 10, -4 }, { -1424, 10, -4 }, { -18912, 10, -4 }, { -2498, 10, -4 }, { -3043, 10, -4 }, { 6145, 10, -4 }, { -331, 10, -4 }, { 71, 10, -4 }, { -1199, 10, -4 }, { 156, 10, -4 }, { -1578, 10, -4 }, { -226, 10, -4 }, { -109, 10, -3 }, { 10908, 10, -4 }, { 8745, 10, -4 }, { -14622, 10, -4 }, { -8411, 10, -4 }, { 219, 10, -4 }, { -2113, 10, -4 }, { -21369, 10, -4 }, { -14403, 10, -4 }, { -28309, 10, -4 }, { -3709, 10, -4 }, { -4752, 10, -4 }, { 7536, 10, -4 }, { -1328, 10, -3 }, { -8932, 10, -4 }, { -1626, 10, -4 }, { 1114, 10, -4 }, { 217, 10, -4 }, { -1351, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342BF6B00000001" }, { 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 { 928202, 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 { 67611, 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 { "10299344 5 18272934917033197667", "10411042 1 18123187893446917858", "10595046 47 18411139125807712577", "10673678 19 18117289257912896732", "11135609 187 18339083821742026408", "11497681 19 18339635750750902447", "11524674 6 16200147717037989999", "11672396 167 18340476756581709127", "11719270 70 17775282729523015495", "12166972 35 18412263935030355953", "12236239 1 18131350791201458857", "12516196 113 18060695070278159891", "12788726 201 17489597722952927736", "13073987 5 18273213084542602121", "13533116 47 18343018895540077257", "1361 4 18341048614291955951", "13685833 64 18343018865739446347", "13782708 43 18187362074021092187", "14251764 18 18202566190072371609", "14933364 13 18410855443502394945", "15082195 135 18261964058330591372", "15183329 4 18338796715503196617", "15352257 5 18411981364952925163", "15483637 11 18196649820508680486", "1577012 14 18060145319176496913", "17844677 252 18337395933004565477", "18335252 98 18335987571032596491", "20028762 73 18130506310827869734", "20612939 158 18410297982464482552", "21130935 74 18272650130288932195", "21267235 1 18201721704828243502", "21315763 28 18409728426392306955", "22149856 69 18271814501499068321", "23081809 10 18273216383198668057", "23522609 53 18057070006491696697", "23559900 14 18340480088831914712", "23569943 247 17825663348914464731", "255183 451 18055642712103712566", "27425 322 16951129615921223608", "3004659 81 18337670824286658210", "335352 9 18410296900776445110", "335507 130 18411416236838752583", "34797466 226 17821728359679849957", "4073 2 18187087290777450507", "4098825 35 18410011009966510761", "439807 62 18343582941564707851", "44880568 143 17676203555560143037", "45377200 153 16199307767194684031", "46194498 28 18113618959286732860", "465052 167 18060136509871193630", "54039377 194 18129945573077726022", "9831232 110 18198346160770342614" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56225, 10, -2 }, { 2218, 10, -2 }, { 319, 10, -2 }, { 91, 10, -2 }, { 3437, 10, -2 }, { 46, 10, -2 }, { -1, 10, -1 }, { 432, 10, -2 }, { -411, 10, -2 }, { -496, 10, -2 }, { -64, 10, -2 }, { -87, 10, -2 }, { -56, 10, -2 }, { -84, 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 { 1218162, 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 { 3049, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 9, 17, 6, 2, 7, 10, 14, 8, 4, 11, 13, 19, 5, 18, 12, 3, 15 } } } } }, 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 { "39", "1 -0.53", "10 0.91", "11 0.12", "12 0.3", "13 0.03", "14 0.62", "16 0.03", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.57", "21 -0.15", "22 -0.15", "23 0.62", "24 0.09", "25 0.54", "26 -0.15", "27 -0.15", "28 0.13", "29 -0.15", "3 -0.57", "30 -0.15", "35 0.15", "36 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.45", "43 0.37", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.52", "6 -0.52", "7 -0.48", "8 -0.43", "9 -0.43" } }, { 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 { 8, 10, 0 } }, { 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 donor", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 8 donor", "1 9 donor", "6 11 13 18 19 21 22 rings", "6 24 26 27 28 29 30 rings", "6 7 11 13 14 16 17 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 14 } } }