PC-Compounds ::= { { id { id cid 71296112 }, 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 }, element { o, 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, c, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 13, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 28, 28, 28, 29 }, aid2 { 10, 16, 15, 22, 19, 26, 22, 28, 14, 17, 34, 12, 18, 14, 18, 10, 11, 15, 11, 12, 14, 13, 30, 13, 31, 32, 33, 19, 35, 36, 20, 21, 37, 38, 39, 23, 40, 24, 41, 42, 43, 25, 27, 25, 44, 45, 46, 47, 48, 29, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, triple, 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 }, conformers { { x { { -36751, 10, -4 }, { -30057, 10, -4 }, { -58949, 10, -4 }, { -48694, 10, -4 }, { 24229, 10, -4 }, { 408, 10, -3 }, { 24265, 10, -4 }, { -17125, 10, -4 }, { 3616, 10, -4 }, { -23481, 10, -4 }, { -3565, 10, -4 }, { -2692, 10, -4 }, { -1627, 10, -3 }, { 17184, 10, -4 }, { -24647, 10, -4 }, { -43944, 10, -4 }, { 37617, 10, -4 }, { 17188, 10, -4 }, { -58424, 10, -4 }, { 4498, 10, -3 }, { 43559, 10, -4 }, { -37403, 10, -4 }, { 58284, 10, -4 }, { 56863, 10, -4 }, { 64226, 10, -4 }, { -72337, 10, -4 }, { 65828, 10, -4 }, { -59752, 10, -4 }, { 72169, 10, -4 }, { 1279, 10, -4 }, { -20975, 10, -4 }, { -18119, 10, -4 }, { -32661, 10, -4 }, { 19181, 10, -4 }, { -39952, 10, -4 }, { -43379, 10, -4 }, { 22588, 10, -4 }, { -62826, 10, -4 }, { -64099, 10, -4 }, { 40394, 10, -4 }, { 37942, 10, -4 }, { -30745, 10, -4 }, { -40536, 10, -4 }, { 6149, 10, -3 }, { 74586, 10, -4 }, { -7213, 10, -3 }, { -77262, 10, -4 }, { -77942, 10, -4 }, { -57034, 10, -4 }, { -63267, 10, -4 }, { -67854, 10, -4 }, { 77794, 10, -4 } }, y { { 736, 10, -3 }, { -20575, 10, -4 }, { 7824, 10, -4 }, { -32505, 10, -4 }, { -2427, 10, -4 }, { 31488, 10, -4 }, { 20503, 10, -4 }, { -4254, 10, -4 }, { 8097, 10, -4 }, { 739, 10, -3 }, { -3939, 10, -4 }, { 19922, 10, -4 }, { 1932, 10, -3 }, { 9093, 10, -4 }, { -17089, 10, -4 }, { 19472, 10, -4 }, { -6412, 10, -4 }, { 31151, 10, -4 }, { 16143, 10, -4 }, { -2361, 10, -4 }, { -14422, 10, -4 }, { -32804, 10, -4 }, { -6321, 10, -4 }, { -18379, 10, -4 }, { -14331, 10, -4 }, { 4559, 10, -4 }, { -2166, 10, -4 }, { -25666, 10, -4 }, { 1327, 10, -4 }, { -13141, 10, -4 }, { 28468, 10, -4 }, { -25188, 10, -4 }, { -15841, 10, -4 }, { -7729, 10, -4 }, { 24892, 10, -4 }, { 25764, 10, -4 }, { 40499, 10, -4 }, { 1073, 10, -3 }, { 2535, 10, -3 }, { 377, 10, -3 }, { -17645, 10, -4 }, { -4082, 10, -3 }, { -3534, 10, -3 }, { -24613, 10, -4 }, { -175, 10, -2 }, { -1996, 10, -4 }, { -733, 10, -4 }, { 13605, 10, -4 }, { -15379, 10, -4 }, { -30925, 10, -4 }, { -25461, 10, -4 }, { 4425, 10, -4 } }, z { { -6652, 10, -4 }, { -10877, 10, -4 }, { 10135, 10, -4 }, { -1705, 10, -4 }, { 9883, 10, -4 }, { -2636, 10, -4 }, { 4618, 10, -4 }, { 616, 10, -4 }, { 2633, 10, -4 }, { -3551, 10, -4 }, { 3719, 10, -4 }, { -1563, 10, -4 }, { -4605, 10, -4 }, { 5583, 10, -4 }, { 1804, 10, -4 }, { -4434, 10, -4 }, { 8488, 10, -4 }, { 513, 10, -4 }, { -1391, 10, -4 }, { -2646, 10, -4 }, { 18241, 10, -4 }, { -10433, 10, -4 }, { -4027, 10, -4 }, { 1686, 10, -3 }, { 5726, 10, -4 }, { 13594, 10, -4 }, { -15432, 10, -4 }, { -7448, 10, -4 }, { -25011, 10, -4 }, { 6877, 10, -4 }, { -8145, 10, -4 }, { 5275, 10, -4 }, { 9188, 10, -4 }, { 16933, 10, -4 }, { 4238, 10, -4 }, { -13383, 10, -4 }, { -374, 10, -4 }, { -9845, 10, -4 }, { 359, 10, -4 }, { -10376, 10, -4 }, { 26972, 10, -4 }, { -7044, 10, -4 }, { -20624, 10, -4 }, { 24456, 10, -4 }, { 4794, 10, -4 }, { 22341, 10, -4 }, { 538, 10, -3 }, { 16139, 10, -4 }, { -9972, 10, -4 }, { -16376, 10, -4 }, { -114, 10, -4 }, { -33507, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043FE47000000001" }, { 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 { 1020601, 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 { 56031, 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 18339637970742793121", "10622 236 17339539906547711743", "11524674 6 17632852010920589287", "12107183 9 18412827971921174649", "12422481 6 17274823622366109375", "12788726 201 18264492780845745120", "13140716 1 18340758325793862521", "13690498 29 18335701671506270366", "13914758 101 14333129628779107043", "14767858 380 18041002886562060142", "14866123 147 18410005547106168755", "15042514 8 18411692206479837749", "15183329 4 18409725153869905255", "15537594 2 18333449824664378338", "16120349 21 18342461439625456379", "17492 89 18193828473929444943", "18335252 98 16950861244420546680", "19319366 153 17604144827307990106", "21033648 29 17202746181616771474", "21049683 271 17894925034969592116", "21267235 1 18335140830835614608", "21781055 127 17416711093322401969", "22311459 1 18339636729365206889", "23522609 53 18116737152314151652", "23559900 14 18271794757455689680", "23576562 1 18186801418049842797", "3004659 81 17968655992169703938", "3178227 256 18262810575326145193", "335352 9 18410286987580488989", "4093350 32 17561361795322131680", "4149490 64 16805610248939618874", "44062 13 18412256242310996287", "5104073 3 18201146763093919993", "86090 222 16773535334183836182" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55839, 10, -2 }, { 1909, 10, -2 }, { 344, 10, -2 }, { 146, 10, -2 }, { 458, 10, -2 }, { 53, 10, -2 }, { 24, 10, -2 }, { 807, 10, -2 }, { 224, 10, -2 }, { -429, 10, -2 }, { 53, 10, -2 }, { 242, 10, -2 }, { 52, 10, -2 }, { -243, 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 { 1186862, 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 { 3082, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 24, 18, 13, 9, 49, 32, 15, 42, 40, 25, 45, 27, 43, 46, 12, 16, 17, 21, 39, 8, 34, 14, 7, 38, 31, 36, 47, 29, 19, 37, 20, 11, 33, 2, 30, 41, 48, 50, 4, 44, 28, 35, 10, 3, 22, 23, 26, 5, 6 } } } } }, 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 { "37", "1 -0.36", "10 0.08", "11 -0.15", "12 0.31", "13 -0.15", "14 0.41", "15 0.42", "16 0.28", "17 0.1", "18 0.47", "19 0.28", "2 -0.56", "20 -0.15", "21 -0.15", "22 0.56", "23 0.07", "24 -0.15", "25 -0.15", "26 0.28", "27 -0.07", "28 0.28", "29 -0.18", "3 -0.56", "30 0.15", "31 0.15", "34 0.4", "37 0.15", "4 -0.56", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "5 -0.6", "52 0.18", "6 -0.62", "7 -0.62", "8 -0.14" } }, { 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 { 1, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 5 7 14 cation", "3 6 7 18 cation", "6 17 20 21 23 24 25 rings", "6 6 7 9 12 14 18 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 29, 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 3 } } }