PC-Compounds ::= { { id { id cid 70666223 }, 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, 68, 69, 70, 71, 72, 73 }, element { o, o, o, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 17, 21, 22, 16, 17, 18, 10, 22, 56, 21, 25, 58, 23, 27, 62, 26, 31, 10, 11, 12, 37, 17, 38, 13, 39, 40, 14, 41, 42, 15, 43, 44, 15, 45, 46, 47, 48, 19, 21, 49, 20, 50, 51, 20, 52, 53, 54, 55, 23, 24, 57, 59, 60, 61, 26, 28, 29, 63, 64, 65, 30, 66, 32, 33, 31, 67, 68, 34, 69, 35, 70, 36, 71, 36, 72, 73 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 9, bottom 17, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 19, bottom 21, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 7, top 24, bottom 22, below 57, parity counterclockwise, type tetrahedral } }, 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, 68, 69, 70, 71, 72, 73 }, conformers { { x { { -8653, 10, -4 }, { 10763, 10, -4 }, { -53049, 10, -4 }, { -6182, 10, -4 }, { -34144, 10, -4 }, { 2732, 10, -3 }, { -64588, 10, -4 }, { 57882, 10, -4 }, { -32324, 10, -4 }, { -28439, 10, -4 }, { -45854, 10, -4 }, { -32642, 10, -4 }, { -50211, 10, -4 }, { -37023, 10, -4 }, { -50432, 10, -4 }, { 8041, 10, -4 }, { -13554, 10, -4 }, { -11567, 10, -4 }, { 10942, 10, -4 }, { 649, 10, -4 }, { 15383, 10, -4 }, { -46175, 10, -4 }, { -50014, 10, -4 }, { -44495, 10, -4 }, { 3689, 10, -3 }, { 48514, 10, -4 }, { -6967, 10, -3 }, { 34741, 10, -4 }, { 51671, 10, -4 }, { 4415, 10, -3 }, { 5545, 10, -3 }, { 58906, 10, -4 }, { 4748, 10, -3 }, { 6195, 10, -3 }, { 50524, 10, -4 }, { 57759, 10, -4 }, { -24848, 10, -4 }, { -31769, 10, -4 }, { -45288, 10, -4 }, { -53622, 10, -4 }, { -39668, 10, -4 }, { -22766, 10, -4 }, { -60163, 10, -4 }, { -43348, 10, -4 }, { -29396, 10, -4 }, { -37736, 10, -4 }, { -58319, 10, -4 }, { -52936, 10, -4 }, { 10069, 10, -4 }, { -17731, 10, -4 }, { -17678, 10, -4 }, { 9072, 10, -4 }, { 21192, 10, -4 }, { 4215, 10, -4 }, { -1406, 10, -4 }, { -29205, 10, -4 }, { -45714, 10, -4 }, { 29576, 10, -4 }, { -33572, 10, -4 }, { -47081, 10, -4 }, { -48363, 10, -4 }, { -67474, 10, -4 }, { -67107, 10, -4 }, { -65952, 10, -4 }, { -80594, 10, -4 }, { 26067, 10, -4 }, { 42696, 10, -4 }, { 6309, 10, -3 }, { 62244, 10, -4 }, { 4183, 10, -3 }, { 67581, 10, -4 }, { 4726, 10, -3 }, { 60128, 10, -4 } }, y { { 5947, 10, -4 }, { -199, 10, -2 }, { 14322, 10, -4 }, { -631, 10, -4 }, { 10182, 10, -4 }, { -3867, 10, -4 }, { 2732, 10, -3 }, { -12046, 10, -4 }, { -14025, 10, -4 }, { 64, 10, -4 }, { -18064, 10, -4 }, { -14986, 10, -4 }, { -31916, 10, -4 }, { -28843, 10, -4 }, { -32859, 10, -4 }, { 2353, 10, -4 }, { 2135, 10, -4 }, { -516, 10, -3 }, { 2202, 10, -4 }, { -7635, 10, -4 }, { -8553, 10, -4 }, { 16628, 10, -4 }, { 26844, 10, -4 }, { 40573, 10, -4 }, { -11181, 10, -4 }, { -5394, 10, -4 }, { 16173, 10, -4 }, { -24662, 10, -4 }, { 8551, 10, -4 }, { -31841, 10, -4 }, { -2513, 10, -3 }, { 12338, 10, -4 }, { 18204, 10, -4 }, { 2578, 10, -3 }, { 31645, 10, -4 }, { 35433, 10, -4 }, { -21177, 10, -4 }, { 1974, 10, -4 }, { -17997, 10, -4 }, { -10889, 10, -4 }, { -7762, 10, -4 }, { -12839, 10, -4 }, { -34205, 10, -4 }, { -39467, 10, -4 }, { -36215, 10, -4 }, { -28987, 10, -4 }, { -26333, 10, -4 }, { -43088, 10, -4 }, { 12115, 10, -4 }, { -141, 10, -2 }, { 2916, 10, -4 }, { 12143, 10, -4 }, { -713, 10, -4 }, { -17917, 10, -4 }, { -6122, 10, -4 }, { 12773, 10, -4 }, { 24005, 10, -4 }, { 5916, 10, -4 }, { 4026, 10, -3 }, { 48032, 10, -4 }, { 44031, 10, -4 }, { 36003, 10, -4 }, { 6507, 10, -4 }, { 16451, 10, -4 }, { 16738, 10, -4 }, { -30229, 10, -4 }, { -42358, 10, -4 }, { -30277, 10, -4 }, { 4937, 10, -4 }, { 15416, 10, -4 }, { 28731, 10, -4 }, { 39162, 10, -4 }, { 45899, 10, -4 } }, z { { -6191, 10, -4 }, { 9099, 10, -4 }, { 10127, 10, -4 }, { 15862, 10, -4 }, { -2697, 10, -4 }, { 4362, 10, -4 }, { -11285, 10, -4 }, { -15026, 10, -4 }, { 1237, 10, -4 }, { 5677, 10, -4 }, { 7248, 10, -4 }, { -14076, 10, -4 }, { 2525, 10, -4 }, { -18765, 10, -4 }, { -127, 10, -2 }, { 16904, 10, -4 }, { 4453, 10, -4 }, { 28662, 10, -4 }, { 31868, 10, -4 }, { 3738, 10, -3 }, { 9701, 10, -4 }, { 2, 10, -2 }, { -10431, 10, -4 }, { -68, 10, -2 }, { -3066, 10, -4 }, { -7901, 10, -4 }, { -19138, 10, -4 }, { -5714, 10, -4 }, { -5669, 10, -4 }, { -13013, 10, -4 }, { -17403, 10, -4 }, { 5639, 10, -4 }, { -14824, 10, -4 }, { 7792, 10, -4 }, { -12672, 10, -4 }, { -1363, 10, -4 }, { 4939, 10, -4 }, { 15909, 10, -4 }, { 18197, 10, -4 }, { 4387, 10, -4 }, { -18404, 10, -4 }, { -18307, 10, -4 }, { 6502, 10, -4 }, { 6553, 10, -4 }, { -15969, 10, -4 }, { -297, 10, -2 }, { -16644, 10, -4 }, { -15728, 10, -4 }, { 12366, 10, -4 }, { 27416, 10, -4 }, { 32838, 10, -4 }, { 3611, 10, -3 }, { 34351, 10, -4 }, { 36057, 10, -4 }, { 48014, 10, -4 }, { -11199, 10, -4 }, { -20121, 10, -4 }, { 5968, 10, -4 }, { -5983, 10, -4 }, { -14393, 10, -4 }, { 2857, 10, -4 }, { -15795, 10, -4 }, { -14679, 10, -4 }, { -29435, 10, -4 }, { -19549, 10, -4 }, { -247, 10, -3 }, { -15205, 10, -4 }, { -23135, 10, -4 }, { 12872, 10, -4 }, { -23688, 10, -4 }, { 16598, 10, -4 }, { -19799, 10, -4 }, { 314, 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 "043647EF00000001" }, { 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 { 944602, 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 { 60898, 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 { "11007060 377 18260832571324885417", "11331351 85 16812891025581188202", "12422481 6 13046205213721040146", "12633046 712 17775002371184547153", "1361 2 18124318470124460780", "13617811 41 18123458638814134135", "13690498 29 18201998884906522599", "14664723 55 17911802371775486609", "15082195 135 18342729749746968621", "15361156 5 18041298598975737964", "16708801 149 17604440694609553956", "19053607 189 18334858372665763084", "19304144 158 18270390707140268552", "21223535 225 17967814912375407020", "23559900 14 18059285470469957874", "2838139 119 18114462361803794440", "44317340 157 18340499910533279370", "5265222 85 18343017805515468695", "5951187 136 18040155107236421184", "6036956 94 17247533885821065380", "77296 10 18341058470813931236" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69835, 10, -2 }, { 1859, 10, -2 }, { 468, 10, -2 }, { 257, 10, -2 }, { 192, 10, -2 }, { 133, 10, -2 }, { 246, 10, -2 }, { 845, 10, -2 }, { -1061, 10, -2 }, { -176, 10, -2 }, { -283, 10, -2 }, { -22, 10, -2 }, { -62, 10, -2 }, { 185, 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 { 1479389, 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 { 3865, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 31, 25, 9, 34, 5, 15, 23, 14, 28, 13, 30, 27, 19, 8, 4, 6, 18, 26, 11, 20, 2, 7, 3, 33, 22, 29, 10, 24, 21, 16, 17, 32, 12 } } } } }, 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 -0.57", "10 0.36", "16 0.36", "17 0.57", "18 0.3", "2 -0.57", "21 0.57", "22 0.57", "23 0.33", "25 0.12", "26 0.31", "27 0.27", "28 -0.15", "3 -0.57", "30 -0.15", "31 0.16", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.66", "5 -0.73", "56 0.37", "58 0.37", "6 -0.55", "62 0.36", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.9", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "8 -0.62" } }, { 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 { 132, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "1 7 cation", "1 7 donor", "1 8 acceptor", "5 4 16 18 19 20 rings", "6 29 32 33 34 35 36 rings", "6 8 25 26 28 30 31 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 36, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }