PC-Compounds ::= { { id { id cid 70536792 }, 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, 66, 67 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 27, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35 }, aid2 { 15, 17, 21, 24, 28, 63, 30, 64, 35, 67, 11, 12, 15, 14, 18, 48, 20, 27, 51, 29, 33, 58, 13, 36, 37, 14, 38, 39, 17, 40, 41, 42, 43, 44, 45, 18, 19, 21, 46, 47, 25, 20, 24, 26, 22, 23, 28, 24, 30, 26, 49, 50, 29, 52, 53, 31, 54, 55, 32, 32, 56, 57, 34, 59, 60, 35, 61, 62, 65, 66 }, order { 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, double, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 64096, 10, -4 }, { 26659, 10, -4 }, { -26757, 10, -4 }, { 277, 10, -2 }, { -27441, 10, -4 }, { -100227, 10, -4 }, { 56994, 10, -4 }, { 27841, 10, -4 }, { -28303, 10, -4 }, { -5742, 10, -3 }, { 70654, 10, -4 }, { 49767, 10, -4 }, { 78261, 10, -4 }, { 34751, 10, -4 }, { 57365, 10, -4 }, { 6841, 10, -4 }, { 7768, 10, -3 }, { 13737, 10, -4 }, { -712, 10, -3 }, { -14185, 10, -4 }, { 14421, 10, -4 }, { 702, 10, -3 }, { -6941, 10, -4 }, { -14521, 10, -4 }, { 6656, 10, -4 }, { -7274, 10, -4 }, { -35389, 10, -4 }, { 14085, 10, -4 }, { -50417, 10, -4 }, { -13836, 10, -4 }, { 7173, 10, -4 }, { -6756, 10, -4 }, { -71902, 10, -4 }, { -79045, 10, -4 }, { -94167, 10, -4 }, { 70404, 10, -4 }, { 76032, 10, -4 }, { 51769, 10, -4 }, { 53125, 10, -4 }, { 88671, 10, -4 }, { 73665, 10, -4 }, { 32234, 10, -4 }, { 31791, 10, -4 }, { 47271, 10, -4 }, { 62108, 10, -4 }, { 82163, 10, -4 }, { 83167, 10, -4 }, { 33178, 10, -4 }, { 11429, 10, -4 }, { -12188, 10, -4 }, { -33523, 10, -4 }, { -32745, 10, -4 }, { -32874, 10, -4 }, { -53155, 10, -4 }, { -53091, 10, -4 }, { 12587, 10, -4 }, { -12037, 10, -4 }, { -54517, 10, -4 }, { -74736, 10, -4 }, { -75114, 10, -4 }, { -7579, 10, -3 }, { -76376, 10, -4 }, { 31585, 10, -4 }, { -31449, 10, -4 }, { -97817, 10, -4 }, { -97162, 10, -4 }, { -109844, 10, -4 } }, y { { 45584, 10, -4 }, { -2207, 10, -3 }, { -22408, 10, -4 }, { -47558, 10, -4 }, { -47901, 10, -4 }, { 48664, 10, -4 }, { 26457, 10, -4 }, { 3764, 10, -4 }, { 3404, 10, -4 }, { 25941, 10, -4 }, { 24432, 10, -4 }, { 13773, 10, -4 }, { 377, 10, -2 }, { 16253, 10, -4 }, { 3292, 10, -3 }, { -9345, 10, -4 }, { 44195, 10, -4 }, { 283, 10, -3 }, { -9433, 10, -4 }, { 2651, 10, -4 }, { -22022, 10, -4 }, { -34794, 10, -4 }, { -34883, 10, -4 }, { -22206, 10, -4 }, { 1485, 10, -3 }, { 14761, 10, -4 }, { 15802, 10, -4 }, { -46879, 10, -4 }, { 13319, 10, -4 }, { -47056, 10, -4 }, { -58988, 10, -4 }, { -59076, 10, -4 }, { 24018, 10, -4 }, { 37486, 10, -4 }, { 35815, 10, -4 }, { 20561, 10, -4 }, { 17116, 10, -4 }, { 79, 10, -2 }, { 7601, 10, -4 }, { 36118, 10, -4 }, { 44426, 10, -4 }, { 22114, 10, -4 }, { 2194, 10, -3 }, { 35179, 10, -4 }, { 2655, 10, -3 }, { 54173, 10, -4 }, { 38293, 10, -4 }, { -4835, 10, -4 }, { 2459, 10, -3 }, { 24437, 10, -4 }, { -5256, 10, -4 }, { 21838, 10, -4 }, { 21501, 10, -4 }, { 7312, 10, -4 }, { 7498, 10, -4 }, { -68412, 10, -4 }, { -68567, 10, -4 }, { 31669, 10, -4 }, { 18692, 10, -4 }, { 17956, 10, -4 }, { 43851, 10, -4 }, { 42938, 10, -4 }, { -38694, 10, -4 }, { -39085, 10, -4 }, { 30027, 10, -4 }, { 30791, 10, -4 }, { 47291, 10, -4 } }, z { { 9804, 10, -4 }, { -59, 10, -3 }, { 612, 10, -4 }, { 107, 10, -4 }, { 1387, 10, -4 }, { -149, 10, -4 }, { -3174, 10, -4 }, { -1404, 10, -4 }, { -133, 10, -4 }, { -407, 10, -4 }, { -8153, 10, -4 }, { -2547, 10, -4 }, { -813, 10, -3 }, { -1932, 10, -4 }, { 9994, 10, -4 }, { -534, 10, -4 }, { 5637, 10, -4 }, { -1055, 10, -4 }, { -216, 10, -4 }, { -417, 10, -4 }, { -326, 10, -4 }, { 215, 10, -4 }, { 535, 10, -4 }, { 33, 10, -3 }, { -1253, 10, -4 }, { -932, 10, -4 }, { -351, 10, -4 }, { 411, 10, -4 }, { -264, 10, -4 }, { 1053, 10, -4 }, { 927, 10, -4 }, { 1247, 10, -4 }, { 0, 10, 0 }, { -461, 10, -4 }, { 169, 10, -4 }, { -18408, 10, -4 }, { -1979, 10, -4 }, { -11618, 10, -4 }, { 5896, 10, -4 }, { -11139, 10, -4 }, { -15483, 10, -4 }, { 6962, 10, -4 }, { -10841, 10, -4 }, { 13525, 10, -4 }, { 17581, 10, -4 }, { 5317, 10, -4 }, { 1307, 10, -3 }, { -1194, 10, -4 }, { -1641, 10, -4 }, { -1091, 10, -4 }, { 308, 10, -4 }, { 8428, 10, -4 }, { -9391, 10, -4 }, { -9029, 10, -4 }, { 8649, 10, -4 }, { 1079, 10, -4 }, { 1647, 10, -4 }, { 7513, 10, -4 }, { 916, 10, -3 }, { -8556, 10, -4 }, { 787, 10, -3 }, { -9608, 10, -4 }, { -293, 10, -4 }, { 1226, 10, -4 }, { -8375, 10, -4 }, { 9422, 10, -4 }, { 264, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04344E5800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1067181, 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 { 91393, 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 { "10050765 1 18338517564805815406", "10411042 1 17329147967018727119", "10675989 125 18338797788801934581", "11135609 127 18266734685239435453", "11135609 187 18411420605607034865", "11136131 41 18260544524547786411", "12522641 68 18130508621049945766", "12539765 74 18272373048879175565", "13008946 119 18343302604200963009", "13248334 5 18122345679454142091", "14400156 413 18121769535973883989", "14415360 78 18339065095157368205", "14790565 3 18410858728883506946", "14937079 2 18265613170467646230", "15152005 290 18410292535998032501", "15230672 131 18409449229051178890", "15400415 2 18410292514523085524", "15439362 3 18337954493427148078", "15890870 6 18411420609111302225", "15927050 60 18412545422686500103", "16087824 20 18049723211893126303", "21057603 323 18268430315961620663", "22311459 1 18049724315029035310", "23522609 53 17388543980884225788", "23523787 8 15626219117716130933", "23729398 52 18122350073290107998", "3383291 50 17253708795501123674", "3627633 1 17618502520346502822", "4073 2 18335705997793916393", "4403749 210 18336833099674677033", "4516262 110 18337664223471369301", "563151 97 18411410744103192775", "6695519 79 18195840477286985371", "9896288 288 18118404188124956610" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66514, 10, -2 }, { 2168, 10, -2 }, { 1074, 10, -2 }, { 7, 10, -1 }, { 2241, 10, -2 }, { 1216, 10, -2 }, { 3, 10, -2 }, { -629, 10, -1 }, { -24, 10, -2 }, { 177, 10, -2 }, { 93, 10, -2 }, { -74, 10, -2 }, { -37, 10, -2 }, { 7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1423571, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3643, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 11, 24, 16, 29, 18, 20, 6, 23, 25, 19, 26, 28, 14, 27, 17, 21, 7, 9, 13, 15, 10, 3, 22, 2, 5, 8, 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 { "43", "1 -0.56", "10 -0.9", "11 0.27", "12 0.27", "14 0.37", "15 0.55", "16 0.09", "17 0.28", "18 0.1", "19 0.09", "2 -0.57", "20 0.1", "21 0.4", "22 0.09", "23 0.09", "24 0.4", "25 -0.15", "26 -0.15", "27 0.37", "28 0.08", "29 0.27", "3 -0.57", "30 0.08", "31 -0.15", "32 -0.15", "33 0.27", "35 0.28", "4 -0.53", "48 0.4", "49 0.15", "5 -0.53", "50 0.15", "51 0.4", "56 0.15", "57 0.15", "58 0.36", "6 -0.68", "63 0.45", "64 0.45", "67 0.4", "7 -0.81", "8 -0.87", "9 -0.87" } }, { 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 { 122, 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 { "18", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 cation", "1 8 cation", "1 8 donor", "1 9 cation", "1 9 donor", "6 1 7 11 13 15 17 rings", "6 16 18 19 20 25 26 rings", "6 16 19 21 22 23 24 rings", "6 22 23 28 30 31 32 rings" } } }, count { heavy-atom 35, 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 169 } } }