PC-Compounds ::= { { id { id cid 71298076 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 13, 16, 17, 20, 16, 22, 15, 42, 18, 43, 19, 44, 20, 45, 21, 46, 23, 47, 24, 48, 25, 14, 25, 37, 14, 15, 27, 20, 28, 17, 29, 18, 30, 23, 31, 19, 32, 21, 33, 34, 22, 35, 24, 36, 38, 39, 40, 41, 26, 49, 50, 51 }, order { 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, 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 } }, stereo { tetrahedral { center 13, above 1, top 15, bottom 14, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 20, bottom 13, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 13, bottom 17, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 3, bottom 18, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 15, bottom 23, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 16, bottom 19, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 21, bottom 18, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 7, bottom 14, below 34, parity any, type tetrahedral }, tetrahedral { center 21, above 8, top 22, bottom 19, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 21, bottom 24, below 36, parity clockwise, 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 }, conformers { { x { { -2988, 10, -4 }, { 37959, 10, -4 }, { -19325, 10, -4 }, { 13577, 10, -4 }, { -13978, 10, -4 }, { -40742, 10, -4 }, { 30873, 10, -4 }, { -4687, 10, -3 }, { 5579, 10, -3 }, { -24282, 10, -4 }, { 12176, 10, -4 }, { 7963, 10, -4 }, { 968, 10, -3 }, { 15849, 10, -4 }, { 18703, 10, -4 }, { -11978, 10, -4 }, { 33205, 10, -4 }, { -21533, 10, -4 }, { -31144, 10, -4 }, { 30363, 10, -4 }, { -38213, 10, -4 }, { -27916, 10, -4 }, { 42655, 10, -4 }, { -34463, 10, -4 }, { 6821, 10, -4 }, { -218, 10, -3 }, { 8279, 10, -4 }, { 15812, 10, -4 }, { 18138, 10, -4 }, { -6704, 10, -4 }, { 34038, 10, -4 }, { -27305, 10, -4 }, { -25648, 10, -4 }, { 34859, 10, -4 }, { -44546, 10, -4 }, { -21627, 10, -4 }, { 3444, 10, -4 }, { 42687, 10, -4 }, { 39897, 10, -4 }, { -40382, 10, -4 }, { -40855, 10, -4 }, { 15021, 10, -4 }, { -7912, 10, -4 }, { -46812, 10, -4 }, { 39076, 10, -4 }, { -41398, 10, -4 }, { 61635, 10, -4 }, { -28673, 10, -4 }, { -12531, 10, -4 }, { -1401, 10, -4 }, { 744, 10, -4 } }, y { { 5267, 10, -4 }, { 159, 10, -4 }, { 1853, 10, -4 }, { 25584, 10, -4 }, { 29887, 10, -4 }, { 21619, 10, -4 }, { -14976, 10, -4 }, { 8336, 10, -4 }, { 19627, 10, -4 }, { -23825, 10, -4 }, { -32706, 10, -4 }, { -21504, 10, -4 }, { 2702, 10, -4 }, { -9691, 10, -4 }, { 14905, 10, -4 }, { 11481, 10, -4 }, { 11842, 10, -4 }, { 20815, 10, -4 }, { 12793, 10, -4 }, { -11596, 10, -4 }, { 2067, 10, -4 }, { -6446, 10, -4 }, { 23263, 10, -4 }, { -16515, 10, -4 }, { -32017, 10, -4 }, { -42925, 10, -4 }, { 744, 10, -4 }, { -8099, 10, -4 }, { 18064, 10, -4 }, { 17562, 10, -4 }, { 10173, 10, -4 }, { 26843, 10, -4 }, { 8195, 10, -4 }, { -19888, 10, -4 }, { -4157, 10, -4 }, { -11945, 10, -4 }, { -22265, 10, -4 }, { 24998, 10, -4 }, { 3252, 10, -3 }, { -11516, 10, -4 }, { -23471, 10, -4 }, { 23336, 10, -4 }, { 34645, 10, -4 }, { 16239, 10, -4 }, { -19999, 10, -4 }, { 12389, 10, -4 }, { 27009, 10, -4 }, { -30224, 10, -4 }, { -39397, 10, -4 }, { -51712, 10, -4 }, { -45766, 10, -4 } }, z { { 4101, 10, -4 }, { 2944, 10, -4 }, { -12679, 10, -4 }, { -7838, 10, -4 }, { 10361, 10, -4 }, { 16918, 10, -4 }, { -13822, 10, -4 }, { -6661, 10, -4 }, { -4019, 10, -4 }, { -20692, 10, -4 }, { 2185, 10, -3 }, { 1882, 10, -4 }, { -1996, 10, -4 }, { 454, 10, -3 }, { 93, 10, -4 }, { -5075, 10, -4 }, { -3829, 10, -4 }, { 2401, 10, -4 }, { 11173, 10, -4 }, { 25, 10, -4 }, { 2836, 10, -4 }, { -4704, 10, -4 }, { -192, 10, -4 }, { -14101, 10, -4 }, { 10819, 10, -4 }, { 5665, 10, -4 }, { -12728, 10, -4 }, { 15413, 10, -4 }, { 10582, 10, -4 }, { -12437, 10, -4 }, { -1465, 10, -3 }, { -4713, 10, -4 }, { 19475, 10, -4 }, { 5608, 10, -4 }, { 9246, 10, -4 }, { 2411, 10, -4 }, { -7188, 10, -4 }, { 10621, 10, -4 }, { -5334, 10, -4 }, { -21834, 10, -4 }, { -8577, 10, -4 }, { -1719, 10, -3 }, { 4434, 10, -4 }, { 22282, 10, -4 }, { -15238, 10, -4 }, { -13596, 10, -4 }, { -1591, 10, -4 }, { -2655, 10, -3 }, { 5621, 10, -4 }, { 12126, 10, -4 }, { -4485, 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 "043FEC1C00000001" }, { 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 { 674387, 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 { 106706, 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 { "10616163 171 18059012903292095671", "108634 29 18121222240858868534", "1100329 8 17976824512374395849", "121448 382 18267014127878456816", "12553582 1 17688304586497038482", "12788726 201 18123178280207634394", "13032168 30 18270961374738243337", "13140716 1 18336832987662259000", "13583140 156 17899144810699791329", "14178342 30 18123450697171430626", "14787075 74 18195800997351455254", "14790565 3 18335990817448149580", "14931854 50 18194385904718198503", "14955137 171 17903361403448970242", "15209289 33 18410015399254334038", "15279307 12 18342174428061328671", "17138139 8 17910649271396900007", "20739085 24 18114759122511296948", "20775438 99 15392001515876924270", "21421861 104 18120376458196565577", "21796203 349 17615435578858671778", "22182313 1 17982480340817906022", "2255824 54 18263366906344215426", "23402539 116 18340199816884260532", "23419403 2 16981250887119275858", "23558518 356 18337400455816111742", "23559900 14 17415559809361696132", "23598291 2 18270677571841766061", "3380486 145 16964650503217907155", "34934 24 18343017796498285629", "352729 6 17975985580981891452", "4409770 3 15024684415395498197", "469060 322 16516528970356904915", "474 4 18334297590957941732", "633830 44 18412550877273015990", "7097593 13 17906172845747457833", "9709674 26 18270126850129695966" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46552, 10, -2 }, { 827, 10, -2 }, { 434, 10, -2 }, { 139, 10, -2 }, { 245, 10, -2 }, { 376, 10, -2 }, { -3, 10, -2 }, { -523, 10, -2 }, { 113, 10, -2 }, { 55, 10, -2 }, { -15, 10, -1 }, { -99, 10, -2 }, { 73, 10, -2 }, { -194, 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 { 951317, 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 { 2632, 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, 65, 2, 31, 10, 17, 49, 63, 42, 9, 41, 34, 37, 50, 62, 59, 40, 39, 28, 4, 54, 7, 46, 23, 53, 24, 56, 57, 3, 36, 47, 12, 51, 22, 21, 32, 64, 43, 30, 61, 44, 19, 27, 26, 18, 6, 20, 14, 55, 11, 25, 8, 58, 48, 45, 15, 60, 16, 33, 29, 38, 13, 5, 35, 52 } } } } }, 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 { "34", "1 -0.56", "10 -0.68", "11 -0.57", "12 -0.73", "13 0.28", "14 0.3", "15 0.28", "16 0.56", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.56", "21 0.28", "22 0.28", "23 0.28", "24 0.28", "25 0.57", "26 0.06", "3 -0.56", "37 0.37", "4 -0.68", "42 0.4", "43 0.4", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "48 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 84, 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 { "21", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 2 13 14 15 17 20 rings", "6 3 16 18 19 21 22 rings" } } }, count { heavy-atom 26, atom-chiral 10, atom-chiral-def 9, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }