PC-Compounds ::= { { id { id cid 61102576 }, 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 }, element { s, f, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 8, 19, 13, 9, 6, 9, 22, 14, 32, 33, 8, 10, 9, 11, 13, 12, 15, 23, 14, 24, 16, 25, 17, 18, 16, 26, 27, 18, 28, 29, 20, 30, 31, 21, 34, 35, 36 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 25435, 10, -4 }, { -8592, 10, -4 }, { -8774, 10, -4 }, { 3543, 10, -4 }, { -56565, 10, -4 }, { 16843, 10, -4 }, { -20473, 10, -4 }, { 27622, 10, -4 }, { -8213, 10, -4 }, { 19017, 10, -4 }, { -32566, 10, -4 }, { 40575, 10, -4 }, { -20156, 10, -4 }, { -4434, 10, -3 }, { 31971, 10, -4 }, { 4275, 10, -3 }, { -31932, 10, -4 }, { -44023, 10, -4 }, { 2684, 10, -3 }, { 25271, 10, -4 }, { 15766, 10, -4 }, { 273, 10, -3 }, { 11317, 10, -4 }, { -32887, 10, -4 }, { 49123, 10, -4 }, { 33681, 10, -4 }, { 52834, 10, -4 }, { -31678, 10, -4 }, { -53129, 10, -4 }, { 19295, 10, -4 }, { 36701, 10, -4 }, { -65106, 10, -4 }, { -56807, 10, -4 }, { 32473, 10, -4 }, { 8398, 10, -4 }, { 1523, 10, -3 } }, y { { 13367, 10, -4 }, { 15488, 10, -4 }, { -23936, 10, -4 }, { -615, 10, -3 }, { -10715, 10, -4 }, { -11007, 10, -4 }, { -4853, 10, -4 }, { -3248, 10, -4 }, { -12543, 10, -4 }, { -23909, 10, -4 }, { -11422, 10, -4 }, { -8391, 10, -4 }, { 9065, 10, -4 }, { -4075, 10, -4 }, { -29052, 10, -4 }, { -21294, 10, -4 }, { 16413, 10, -4 }, { 9842, 10, -4 }, { 2319, 10, -3 }, { 37728, 10, -4 }, { 45504, 10, -4 }, { 321, 10, -3 }, { -30643, 10, -4 }, { -2227, 10, -3 }, { -2518, 10, -4 }, { -39104, 10, -4 }, { -25302, 10, -4 }, { 27248, 10, -4 }, { 1568, 10, -3 }, { 19798, 10, -4 }, { 21524, 10, -4 }, { -5393, 10, -4 }, { -20806, 10, -4 }, { 42282, 10, -4 }, { 41546, 10, -4 }, { 56034, 10, -4 } }, z { { -1177, 10, -3 }, { 4205, 10, -4 }, { 7473, 10, -4 }, { -1613, 10, -4 }, { -4841, 10, -4 }, { -1212, 10, -4 }, { 1142, 10, -4 }, { -5475, 10, -4 }, { 2569, 10, -4 }, { 3624, 10, -4 }, { -1133, 10, -4 }, { -4904, 10, -4 }, { 2025, 10, -4 }, { -2529, 10, -4 }, { 4193, 10, -4 }, { -7, 10, -3 }, { 632, 10, -4 }, { -1644, 10, -4 }, { 3408, 10, -4 }, { 303, 10, -4 }, { 5615, 10, -4 }, { -5516, 10, -4 }, { 7062, 10, -4 }, { -1892, 10, -4 }, { -8171, 10, -4 }, { 794, 10, -3 }, { 373, 10, -4 }, { 1319, 10, -4 }, { -2714, 10, -4 }, { 10586, 10, -4 }, { 7867, 10, -4 }, { -5843, 10, -4 }, { -5473, 10, -4 }, { -6455, 10, -4 }, { 12517, 10, -4 }, { 3077, 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 "03A459F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 693946, 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 { 35521, 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 { "1100329 8 18123755253482608257", "11370993 70 18050846920685639720", "12403259 226 18261669268743734157", "12788726 201 17903927656453203402", "13134695 92 18410569544719776414", "13533116 47 18409451422998648295", "138480 1 18411136922658411640", "14866123 147 16608287184170734146", "15196674 1 18337111163808777935", "17492 89 18339082575632064559", "18186145 218 17821726113812822071", "18335252 114 18120926206307235965", "18681886 176 18341888572271373274", "19930381 70 18338514274054018057", "200 152 18340202999412835063", "20671657 1 18410858788859808556", "21267235 1 18337118873534043727", "221490 88 18336272313751568459", "23402539 116 18269266863895214679", "23559900 14 18411132558538570187", "3286 77 18335138665639029350", "345986 75 17244966161445465810", "474 4 18267018538910311008", "5104073 3 18337112267784276307", "57124632 79 18268699688068773912", "5939293 188 18411700968023042238", "67856867 119 18339635736921436127", "7364860 26 18410575106670671854", "7471813 234 18272079470694790340", "84936 182 18339367495182439916", "9709674 26 18337674225542118723", "9981440 41 17905319985654771600" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41291, 10, -2 }, { 941, 10, -2 }, { 447, 10, -2 }, { 8, 10, -1 }, { 909, 10, -2 }, { 51, 10, -1 }, { 9, 10, -2 }, { -273, 10, -2 }, { 138, 10, -2 }, { -546, 10, -2 }, { -111, 10, -2 }, { -28, 10, -2 }, { 1, 10, -1 }, { -19, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 863489, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2361, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 88, 93, 55, 94, 82, 73, 64, 35, 58, 23, 29, 72, 50, 65, 26, 83, 3, 2, 78, 53, 56, 69, 49, 71, 31, 42, 14, 90, 34, 33, 22, 67, 60, 85, 11, 25, 75, 89, 16, 38, 84, 24, 36, 40, 28, 91, 27, 57, 76, 39, 59, 48, 70, 10, 81, 87, 21, 63, 12, 95, 79, 9, 74, 20, 32, 8, 77, 19, 96, 54, 43, 18, 62, 68, 6, 66, 80, 7, 61, 51, 15, 92, 37, 30, 46, 45, 44, 17, 52, 4, 86, 5, 47, 13, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.33", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.19", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.37", "2 -0.19", "20 -0.29", "21 -0.3", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "32 0.4", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "4 -0.55", "5 -0.9", "6 0.12", "7 0.09", "8 0.1", "9 0.54" } }, { 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 { 6, 10, 0 } }, { 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 { "7", "1 21 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 6 8 10 12 15 16 rings", "6 7 11 13 14 17 18 rings" } } }, count { heavy-atom 21, 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 2 } } }