PC-Compounds ::= { { id { id cid 74814566 }, 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 { f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 29, 29, 29 }, aid2 { 28, 7, 8, 30, 31, 4, 13, 15, 10, 12, 27, 21, 27, 11, 12, 32, 9, 33, 34, 10, 13, 14, 35, 36, 37, 16, 38, 17, 18, 19, 20, 21, 39, 25, 40, 26, 41, 23, 42, 24, 43, 44, 23, 24, 29, 45, 46, 28, 47, 28, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 11, bottom 12, below 32, parity any, 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 }, conformers { { x { { -34453, 10, -4 }, { -14157, 10, -4 }, { 26401, 10, -4 }, { 19518, 10, -4 }, { -42173, 10, -4 }, { -5834, 10, -3 }, { -26811, 10, -4 }, { -6712, 10, -4 }, { 5572, 10, -4 }, { 68, 10, -2 }, { -30232, 10, -4 }, { -38057, 10, -4 }, { 18516, 10, -4 }, { -3844, 10, -4 }, { 40324, 10, -4 }, { -43514, 10, -4 }, { -1273, 10, -3 }, { -5301, 10, -4 }, { 47378, 10, -4 }, { 47209, 10, -4 }, { -53728, 10, -4 }, { 68203, 10, -4 }, { 61317, 10, -4 }, { 61148, 10, -4 }, { -23069, 10, -4 }, { -1564, 10, -3 }, { -52205, 10, -4 }, { -24523, 10, -4 }, { 83106, 10, -4 }, { -7901, 10, -4 }, { -16076, 10, -4 }, { -24632, 10, -4 }, { -13605, 10, -4 }, { -4303, 10, -4 }, { -31732, 10, -4 }, { -22247, 10, -4 }, { -39448, 10, -4 }, { 22181, 10, -4 }, { -40111, 10, -4 }, { -1171, 10, -3 }, { 15, 10, -2 }, { 42614, 10, -4 }, { 42106, 10, -4 }, { -58631, 10, -4 }, { 66711, 10, -4 }, { 66404, 10, -4 }, { -2998, 10, -3 }, { -16785, 10, -4 }, { -55698, 10, -4 }, { 86922, 10, -4 }, { 8682, 10, -3 }, { 87226, 10, -4 } }, y { { 42175, 10, -4 }, { -19058, 10, -4 }, { -2468, 10, -4 }, { 8992, 10, -4 }, { -7855, 10, -4 }, { -2312, 10, -4 }, { -26621, 10, -4 }, { -16853, 10, -4 }, { -8858, 10, -4 }, { 5024, 10, -4 }, { -33087, 10, -4 }, { -18081, 10, -4 }, { -13452, 10, -4 }, { 1461, 10, -3 }, { -2445, 10, -4 }, { -21015, 10, -4 }, { 16302, 10, -4 }, { 22229, 10, -4 }, { -14392, 10, -4 }, { 953, 10, -3 }, { -12709, 10, -4 }, { -2388, 10, -4 }, { -14363, 10, -4 }, { 9558, 10, -4 }, { 25613, 10, -4 }, { 31541, 10, -4 }, { -486, 10, -4 }, { 33233, 10, -4 }, { -2366, 10, -4 }, { -24107, 10, -4 }, { -10028, 10, -4 }, { -34798, 10, -4 }, { -1213, 10, -3 }, { -2681, 10, -3 }, { -25595, 10, -4 }, { -39836, 10, -4 }, { -38967, 10, -4 }, { -23534, 10, -4 }, { -29246, 10, -4 }, { 10564, 10, -4 }, { 21026, 10, -4 }, { -24011, 10, -4 }, { 19055, 10, -4 }, { -14228, 10, -4 }, { -23728, 10, -4 }, { 18952, 10, -4 }, { 26944, 10, -4 }, { 37467, 10, -4 }, { 7803, 10, -4 }, { -11764, 10, -4 }, { 5695, 10, -4 }, { -1022, 10, -4 } }, z { { 2595, 10, -4 }, { 8001, 10, -4 }, { -1711, 10, -4 }, { -324, 10, -4 }, { 8763, 10, -4 }, { -8227, 10, -4 }, { 6368, 10, -4 }, { -4789, 10, -4 }, { -3276, 10, -4 }, { -1288, 10, -4 }, { 19768, 10, -4 }, { 984, 10, -4 }, { -3505, 10, -4 }, { -286, 10, -4 }, { -1256, 10, -4 }, { -11347, 10, -4 }, { -10904, 10, -4 }, { 11307, 10, -4 }, { -27, 10, -2 }, { 687, 10, -4 }, { -15485, 10, -4 }, { -263, 10, -4 }, { -2204, 10, -4 }, { 1184, 10, -4 }, { -9932, 10, -4 }, { 12281, 10, -4 }, { 362, 10, -3 }, { 1661, 10, -4 }, { 277, 10, -4 }, { 14438, 10, -4 }, { 1257, 10, -3 }, { -624, 10, -4 }, { -11846, 10, -4 }, { -8702, 10, -4 }, { 27627, 10, -4 }, { 23047, 10, -4 }, { 19003, 10, -4 }, { -4795, 10, -4 }, { -17497, 10, -4 }, { -20084, 10, -4 }, { 19708, 10, -4 }, { -4234, 10, -4 }, { 1861, 10, -4 }, { -25042, 10, -4 }, { -3358, 10, -4 }, { 2688, 10, -4 }, { -18203, 10, -4 }, { 21309, 10, -4 }, { 9653, 10, -4 }, { 4411, 10, -4 }, { 6697, 10, -4 }, { -9774, 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 "0475946600000001" }, { 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 { 725139, 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 { 45672, 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 18196935470715192758", "11756154 5 18041008383919772139", "12107698 1 18412259554463763980", "12293681 4 18336270119614318747", "12645989 146 18198901607790437479", "12760667 363 18412825806471803382", "12788726 201 18337100194631245883", "13631057 29 18412538803940839053", "13947920 24 17677314036349484453", "140371 6 18261405467409831342", "14394314 77 18338804408254581593", "14765038 42 17986406494866942345", "14931854 50 18264745716086151205", "15131766 46 15623661787029551264", "15183329 4 18186512220173293722", "15361156 5 18338240487432420190", "16087824 20 18340485557523469549", "17980427 23 14692027923878107555", "18608769 82 18273208721198480160", "19958102 18 18114458951193806926", "20600515 1 18188223094905082655", "21236236 1 18412263900179617173", "22182313 1 17916883317922078758", "23559900 14 18262233451516189048", "23929065 36 18270382924301033912", "255183 313 18126587643112864825", "283562 15 18410008814969385475", "350125 39 18411984693700194660", "4073 2 18337394843053264146", "4409770 3 18408037408069417911", "504579 68 18041574606907103390", "5080951 261 16342835734583762870", "5104073 3 18337944607689079146", "5171179 24 17916852642886219289", "5969126 39 18272363191744133764", "59755656 215 18408323272624544078", "59755656 520 18191305966347747212", "6009941 240 17749106724962311107", "70634741 139 18187362147056505708", "7226269 152 18333730230252312707" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56463, 10, -2 }, { 1643, 10, -2 }, { 394, 10, -2 }, { 116, 10, -2 }, { 2786, 10, -2 }, { 277, 10, -2 }, { 16, 10, -2 }, { -572, 10, -2 }, { -183, 10, -2 }, { -623, 10, -2 }, { 117, 10, -2 }, { -164, 10, -2 }, { -33, 10, -2 }, { 39, 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 { 1232229, 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 { 3087, 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, 111, 76, 134, 55, 118, 43, 85, 35, 83, 115, 140, 24, 30, 132, 16, 86, 129, 87, 41, 23, 97, 104, 113, 127, 3, 116, 125, 67, 61, 110, 8, 10, 54, 93, 124, 128, 13, 105, 137, 12, 63, 69, 27, 34, 53, 65, 96, 75, 80, 15, 60, 22, 122, 117, 114, 120, 29, 78, 90, 94, 130, 49, 46, 40, 39, 133, 121, 44, 26, 106, 17, 11, 138, 72, 91, 68, 108, 102, 21, 19, 51, 123, 131, 92, 64, 31, 98, 99, 100, 32, 103, 47, 135, 28, 36, 74, 89, 136, 101, 14, 57, 9, 107, 82, 84, 20, 59, 25, 38, 42, 66, 126, 88, 71, 5, 52, 109, 81, 50, 48, 77, 45, 18, 95, 119, 139, 58, 73, 6, 112, 79, 70, 33, 7, 4, 56, 37, 2, 62 } } } } }, 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 { "42", "1 -0.19", "10 0.23", "12 0.17", "13 -0.3", "14 0.05", "15 -0.02", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.91", "20 -0.15", "21 0.16", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.47", "28 0.19", "29 0.14", "3 0.59", "30 0.45", "31 0.45", "38 0.15", "39 0.15", "4 -0.71", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "6 -0.62", "7 0.65", "8 0.68", "9 -0.18" } }, { 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 { 6, 10, 0 } }, { 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 { "9", "1 2 cation", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "3 5 6 27 cation", "5 3 4 9 10 13 rings", "6 14 17 18 25 26 28 rings", "6 15 19 20 22 23 24 rings", "6 5 6 12 16 21 27 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }