PC-Compounds ::= { { id { id cid 52120472 }, 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 }, element { cl, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 13, 17, 22, 11, 12, 14, 13, 15, 16, 7, 17, 22, 9, 10, 13, 29, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 17, 38, 39, 18, 40, 41, 19, 42, 43, 20, 44, 45, 21, 46, 47, 48, 49, 50, 51, 52, 53, 23, 24, 25, 26, 54, 27, 55, 28, 56, 28, 57 }, order { single, double, 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, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -82612, 10, -4 }, { 35444, 10, -4 }, { -28559, 10, -4 }, { 2216, 10, -4 }, { 5079, 10, -3 }, { -23335, 10, -4 }, { -35008, 10, -4 }, { 29676, 10, -4 }, { 20306, 10, -4 }, { 21628, 10, -4 }, { 9808, 10, -4 }, { 11096, 10, -4 }, { 38814, 10, -4 }, { -8119, 10, -4 }, { 60583, 10, -4 }, { 54384, 10, -4 }, { -19935, 10, -4 }, { 58185, 10, -4 }, { 62112, 10, -4 }, { 68501, 10, -4 }, { 66088, 10, -4 }, { -37681, 10, -4 }, { -4852, 10, -3 }, { -58349, 10, -4 }, { -49237, 10, -4 }, { -68892, 10, -4 }, { -59778, 10, -4 }, { -69606, 10, -4 }, { 35224, 10, -4 }, { 15207, 10, -4 }, { 25786, 10, -4 }, { 28335, 10, -4 }, { 16529, 10, -4 }, { 14741, 10, -4 }, { 3127, 10, -4 }, { 5263, 10, -4 }, { 1604, 10, -3 }, { -12011, 10, -4 }, { -4196, 10, -4 }, { 59888, 10, -4 }, { 70666, 10, -4 }, { 45619, 10, -4 }, { 60515, 10, -4 }, { 58344, 10, -4 }, { 48175, 10, -4 }, { 71211, 10, -4 }, { 56287, 10, -4 }, { 68338, 10, -4 }, { 78584, 10, -4 }, { 66401, 10, -4 }, { 57238, 10, -4 }, { 72393, 10, -4 }, { 71706, 10, -4 }, { -57992, 10, -4 }, { -41773, 10, -4 }, { -7648, 10, -3 }, { -60211, 10, -4 } }, y { { 28242, 10, -4 }, { 18546, 10, -4 }, { -10552, 10, -4 }, { -13301, 10, -4 }, { 7511, 10, -4 }, { -23238, 10, -4 }, { -16434, 10, -4 }, { -3274, 10, -4 }, { -2079, 10, -4 }, { -422, 10, -3 }, { -13205, 10, -4 }, { -15284, 10, -4 }, { 8578, 10, -4 }, { -23648, 10, -4 }, { 18294, 10, -4 }, { -4493, 10, -4 }, { -19496, 10, -4 }, { 27862, 10, -4 }, { -14536, 10, -4 }, { 39034, 10, -4 }, { -26984, 10, -4 }, { -9159, 10, -4 }, { -135, 10, -4 }, { 1935, 10, -4 }, { 6569, 10, -4 }, { 1071, 10, -3 }, { 15344, 10, -4 }, { 17414, 10, -4 }, { -12654, 10, -4 }, { 7656, 10, -4 }, { -2299, 10, -4 }, { -6134, 10, -4 }, { 5265, 10, -4 }, { -2287, 10, -3 }, { -11442, 10, -4 }, { -15065, 10, -4 }, { -25075, 10, -4 }, { -25467, 10, -4 }, { -33249, 10, -4 }, { 23898, 10, -4 }, { 1402, 10, -3 }, { -9293, 10, -4 }, { -1445, 10, -4 }, { 22345, 10, -4 }, { 32265, 10, -4 }, { -9817, 10, -4 }, { -1754, 10, -3 }, { 45031, 10, -4 }, { 34968, 10, -4 }, { 45659, 10, -4 }, { -32249, 10, -4 }, { -24382, 10, -4 }, { -33852, 10, -4 }, { -3183, 10, -4 }, { 5217, 10, -4 }, { 12227, 10, -4 }, { 20502, 10, -4 } }, z { { 4978, 10, -4 }, { 13614, 10, -4 }, { 4194, 10, -4 }, { 7332, 10, -4 }, { 87, 10, -4 }, { -13476, 10, -4 }, { -16404, 10, -4 }, { 6734, 10, -4 }, { -5272, 10, -4 }, { 19683, 10, -4 }, { -5249, 10, -4 }, { 18871, 10, -4 }, { 7169, 10, -4 }, { 6992, 10, -4 }, { -335, 10, -4 }, { -7419, 10, -4 }, { -1363, 10, -4 }, { -11953, 10, -4 }, { 1046, 10, -4 }, { -12598, 10, -4 }, { -676, 10, -3 }, { -5811, 10, -4 }, { -3207, 10, -4 }, { -12887, 10, -4 }, { 9004, 10, -4 }, { -10357, 10, -4 }, { 11535, 10, -4 }, { 1855, 10, -4 }, { 6066, 10, -4 }, { -504, 10, -3 }, { -14748, 10, -4 }, { 28151, 10, -4 }, { 21845, 10, -4 }, { -694, 10, -3 }, { -1376, 10, -3 }, { 28159, 10, -4 }, { 18357, 10, -4 }, { 171, 10, -2 }, { 3409, 10, -4 }, { 9065, 10, -4 }, { -769, 10, -4 }, { -11788, 10, -4 }, { -15996, 10, -4 }, { -21428, 10, -4 }, { -11108, 10, -4 }, { 495, 10, -3 }, { 9824, 10, -4 }, { -3443, 10, -4 }, { -13873, 10, -4 }, { -21053, 10, -4 }, { -10469, 10, -4 }, { -15321, 10, -4 }, { -353, 10, -4 }, { -22474, 10, -4 }, { 1679, 10, -3 }, { -17991, 10, -4 }, { 21093, 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 "031B4B9800000001" }, { 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 { 420308, 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 { 35522, 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 { "10554248 39 18131357384408807758", "10670039 82 17846213290410014449", "10675989 125 18333448751697864914", "10794284 68 12975901327786790018", "12895837 130 18339364183820475949", "13782708 43 10159438508847654428", "13885169 86 18040720315503779189", "14150022 121 17824551988099257051", "14257110 125 18272650109383424419", "14747281 78 18042141920531862758", "14765038 42 18113619031499505365", "14840074 17 18334290960092932773", "14931854 50 17346599643397361569", "15064981 113 17131560439922084652", "15183329 4 17489592255301063418", "15188451 53 8646774387254409171", "15276724 80 18334573525680146404", "15326921 28 11748867143700870039", "15575132 122 18339073780039766889", "15840311 113 18187088347086041829", "18222031 100 14045469972846899378", "18335252 114 18270954657525501725", "190975 80 11025807491550884095", "19315092 285 9367082034148993390", "19377110 9 11530768076315751530", "20691028 202 18335983150963070689", "21033648 29 17168150082834780738", "21585482 111 18049442548918338189", "23389318 12 13038912170817514760", "270888 7 18408602569904577313", "2838139 119 18131347493172750085", "3014063 24 11095890362615830920", "3472631 163 18273208695496988293", "38570 142 18336265661132401627", "4144715 1 18116162249366161746", "474113 269 17202492100822449774", "50009960 94 12397169040780480225", "5104073 3 16950834938294218882", "5718773 13 10087645888073946325", "57724786 102 18333725810541184402", "5874358 3 13613698263489937556", "59682541 52 16200147656222391551", "6328613 192 18410577326942443356", "9689198 14 18114188518804204865" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54643, 10, -2 }, { 2391, 10, -2 }, { 354, 10, -2 }, { 152, 10, -2 }, { 1302, 10, -2 }, { 229, 10, -2 }, { -24, 10, -2 }, { 2002, 10, -2 }, { 428, 10, -2 }, { -461, 10, -2 }, { 87, 10, -2 }, { 12, 10, -2 }, { -11, 10, -2 }, { -239, 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 { 1124379, 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 { 3165, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 58, 15, 74, 54, 62, 85, 82, 55, 97, 79, 33, 49, 110, 99, 48, 89, 109, 27, 42, 30, 57, 86, 41, 14, 20, 84, 18, 36, 52, 6, 9, 81, 101, 12, 37, 56, 35, 100, 8, 76, 111, 44, 31, 3, 32, 87, 73, 104, 98, 28, 70, 80, 51, 93, 96, 75, 29, 38, 59, 67, 34, 78, 19, 65, 66, 77, 25, 39, 60, 68, 4, 26, 16, 92, 22, 45, 102, 103, 46, 21, 88, 90, 23, 108, 61, 107, 91, 106, 71, 40, 105, 24, 64, 95, 69, 13, 47, 50, 83, 2, 10, 94, 53, 5, 7, 63, 43, 17, 11, 72 } } } } }, 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 { "26", "1 -0.18", "11 0.27", "12 0.27", "13 0.57", "14 0.45", "15 0.3", "16 0.3", "17 0.3", "2 -0.57", "22 0.43", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.18", "3 -0.28", "4 -0.81", "5 -0.66", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.34", "7 -0.34", "8 0.06" } }, { 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 { 102, 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 { "7", "1 2 acceptor", "1 20 hydrophobe", "1 21 hydrophobe", "1 4 cation", "5 3 6 7 17 22 rings", "6 23 24 25 26 27 28 rings", "6 4 8 9 10 11 12 rings" } } }, count { heavy-atom 28, 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 1 } } }