PC-Compounds ::= { { id { id cid 73265203 }, 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 }, element { s, o, 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, 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, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 10, 14, 12, 16, 17, 38, 17, 27, 46, 10, 12, 13, 11, 16, 30, 18, 36, 37, 11, 28, 12, 29, 15, 17, 15, 31, 32, 19, 18, 20, 33, 21, 34, 22, 23, 24, 35, 25, 39, 26, 40, 41, 42, 43, 27, 44, 27, 45 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 7, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 12, bottom 10, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 9, top 16, bottom 20, below 33, parity clockwise, type tetrahedral }, planar { left 19, ltop 15, lbottom 34, right 21, rtop 24, rbottom 35, parity any, type planar } }, 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 }, conformers { { x { { 12751, 10, -4 }, { 4314, 10, -4 }, { -23383, 10, -4 }, { 34686, 10, -4 }, { 29362, 10, -4 }, { -41222, 10, -4 }, { 1737, 10, -3 }, { -1102, 10, -3 }, { -46645, 10, -4 }, { 14596, 10, -4 }, { 1873, 10, -4 }, { 7563, 10, -4 }, { 2731, 10, -3 }, { 29722, 10, -4 }, { 33642, 10, -4 }, { -22819, 10, -4 }, { 30474, 10, -4 }, { -34941, 10, -4 }, { 4477, 10, -3 }, { -36625, 10, -4 }, { 54573, 10, -4 }, { -36352, 10, -4 }, { -38442, 10, -4 }, { 66055, 10, -4 }, { -379, 10, -2 }, { -39991, 10, -4 }, { -3972, 10, -3 }, { 21987, 10, -4 }, { 1671, 10, -4 }, { -11596, 10, -4 }, { 36751, 10, -4 }, { 30195, 10, -4 }, { -33528, 10, -4 }, { 44822, 10, -4 }, { 55057, 10, -4 }, { -54806, 10, -4 }, { -45256, 10, -4 }, { 36925, 10, -4 }, { -34934, 10, -4 }, { -38728, 10, -4 }, { 65334, 10, -4 }, { 75451, 10, -4 }, { 66431, 10, -4 }, { -37676, 10, -4 }, { -41408, 10, -4 }, { -42366, 10, -4 } }, y { { 10363, 10, -4 }, { 11417, 10, -4 }, { 23741, 10, -4 }, { 3474, 10, -4 }, { -17624, 10, -4 }, { -41322, 10, -4 }, { 10292, 10, -4 }, { 19206, 10, -4 }, { 22023, 10, -4 }, { 19649, 10, -4 }, { 23563, 10, -4 }, { 14386, 10, -4 }, { 1014, 10, -4 }, { 3673, 10, -4 }, { -2089, 10, -4 }, { 19656, 10, -4 }, { -5692, 10, -4 }, { 14356, 10, -4 }, { -11345, 10, -4 }, { -53, 10, -3 }, { -11914, 10, -4 }, { -9291, 10, -4 }, { -5478, 10, -4 }, { -21403, 10, -4 }, { -22998, 10, -4 }, { -19185, 10, -4 }, { -27945, 10, -4 }, { 27742, 10, -4 }, { 34146, 10, -4 }, { 15564, 10, -4 }, { 11611, 10, -4 }, { -405, 10, -3 }, { 16384, 10, -4 }, { -18053, 10, -4 }, { -5055, 10, -4 }, { 19108, 10, -4 }, { 31888, 10, -4 }, { -555, 10, -4 }, { -5584, 10, -4 }, { 1171, 10, -4 }, { -27876, 10, -4 }, { -15829, 10, -4 }, { -27775, 10, -4 }, { -29774, 10, -4 }, { -22914, 10, -4 }, { -42967, 10, -4 } }, z { { -24106, 10, -4 }, { 21683, 10, -4 }, { 13104, 10, -4 }, { 23376, 10, -4 }, { 16333, 10, -4 }, { 2309, 10, -4 }, { 207, 10, -3 }, { -5986, 10, -4 }, { -1692, 10, -4 }, { -8696, 10, -4 }, { -782, 10, -4 }, { 10423, 10, -4 }, { 1723, 10, -4 }, { -23431, 10, -4 }, { -985, 10, -3 }, { 1516, 10, -4 }, { 14456, 10, -4 }, { -6063, 10, -4 }, { -10905, 10, -4 }, { -3829, 10, -4 }, { -1916, 10, -4 }, { -14681, 10, -4 }, { 9085, 10, -4 }, { -2966, 10, -4 }, { -12619, 10, -4 }, { 11148, 10, -4 }, { 296, 10, -4 }, { -9208, 10, -4 }, { 2074, 10, -4 }, { -15466, 10, -4 }, { -26207, 10, -4 }, { -31189, 10, -4 }, { -16753, 10, -4 }, { -19452, 10, -4 }, { 6486, 10, -4 }, { -7067, 10, -4 }, { -3866, 10, -4 }, { 32036, 10, -4 }, { -24797, 10, -4 }, { 17674, 10, -4 }, { -11764, 10, -4 }, { -3599, 10, -4 }, { 5923, 10, -4 }, { -2111, 10, -3 }, { 21256, 10, -4 }, { 11827, 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 "045DF03300000001" }, { 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 { 770705, 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 { 66276, 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 { "10042902 136 18408040719336313342", "10928967 22 18191310575133031883", "11135609 12 18340222811843491007", "11796584 16 18339364054860518310", "12553582 1 18186516571022429393", "12633257 1 16128380431896116991", "12969540 114 14707217612680571260", "13726171 33 17983893152239376317", "14251751 18 18341899593098938830", "14347329 18 11025795422877516334", "14480069 147 17676783049258005339", "14950920 106 16056594399940045683", "15163728 17 8430319051874227700", "15484559 13 13489494994199639308", "15537594 2 18042129777756775577", "17492 89 18266741466443870911", "20739085 24 13398362226877983148", "20775530 9 18041273374474565251", "21133410 52 16115397643688230644", "21781051 124 18186521013147118041", "22393880 68 17894909616210286356", "23559900 14 18343011194775297384", "238 59 15792012349837439365", "2838139 119 10881692338383704814", "3383291 50 18343300354413481063", "339767 52 18409728417833871942", "44062 13 18408605864244720223", "46194498 28 13263268578440693742", "463206 1 18261395477489824778", "508706 21 18413669102369265215", "574716 61 17385448738737560693", "7495541 125 17988920038656200864" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51521, 10, -2 }, { 122, 10, -1 }, { 344, 10, -2 }, { 201, 10, -2 }, { 584, 10, -2 }, { 179, 10, -2 }, { 3, 10, -2 }, { 1008, 10, -2 }, { 9, 10, -1 }, { -413, 10, -2 }, { -14, 10, -2 }, { 133, 10, -2 }, { -27, 10, -2 }, { -47, 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 { 1089889, 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 { 2889, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 6, 19, 25, 5, 30, 24, 3, 10, 21, 16, 26, 17, 28, 31, 18, 13, 14, 29, 15, 22, 27, 4, 7, 8, 23, 11, 12, 20, 2, 9 } } } } }, 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 { "38", "1 -0.45", "10 0.44", "11 0.28", "12 0.58", "13 0.12", "14 0.37", "15 -0.14", "16 0.57", "17 0.71", "18 0.47", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.29", "22 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 -0.15", "27 0.08", "3 -0.57", "30 0.37", "34 0.15", "35 0.15", "36 0.36", "37 0.36", "38 0.5", "39 0.15", "4 -0.65", "40 0.15", "44 0.15", "45 0.15", "46 0.45", "5 -0.57", "6 -0.53", "7 -0.39", "8 -0.65", "9 -0.99" } }, { 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 { 66, 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 { "13", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "1 9 cation", "1 9 donor", "3 4 5 17 anion", "4 7 10 11 12 rings", "6 1 7 10 13 14 15 rings", "6 20 22 23 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 24 } } }