PC-Compounds ::= { { id { id cid 60021 }, 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 }, element { f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 28, 28, 29, 29 }, aid2 { 18, 25, 30, 21, 27, 48, 27, 11, 12, 14, 10, 13, 38, 17, 22, 24, 11, 15, 31, 32, 33, 13, 34, 35, 36, 37, 16, 18, 39, 40, 41, 17, 42, 19, 20, 20, 21, 43, 23, 23, 44, 27, 25, 26, 28, 29, 45, 30, 46, 30, 47 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 15, below 31, 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 }, conformers { { x { { -22587, 10, -4 }, { 12024, 10, -4 }, { 5244, 10, -4 }, { 27573, 10, -4 }, { 51146, 10, -4 }, { 56635, 10, -4 }, { -30929, 10, -4 }, { -57981, 10, -4 }, { 16073, 10, -4 }, { -50332, 10, -4 }, { -35292, 10, -4 }, { -38982, 10, -4 }, { -53833, 10, -4 }, { -17346, 10, -4 }, { -55173, 10, -4 }, { -7748, 10, -4 }, { 599, 10, -3 }, { -13441, 10, -4 }, { 9712, 10, -4 }, { 81, 10, -4 }, { 24053, 10, -4 }, { 29394, 10, -4 }, { 33938, 10, -4 }, { 1329, 10, -3 }, { 11318, 10, -4 }, { 12515, 10, -4 }, { 48415, 10, -4 }, { 8601, 10, -4 }, { 9799, 10, -4 }, { 7842, 10, -4 }, { -52244, 10, -4 }, { -33114, 10, -4 }, { -29949, 10, -4 }, { -36284, 10, -4 }, { -3711, 10, -3 }, { -59763, 10, -4 }, { -56023, 10, -4 }, { -56363, 10, -4 }, { -49802, 10, -4 }, { -536, 10, -2 }, { -6586, 10, -3 }, { -10825, 10, -4 }, { 2932, 10, -4 }, { 36308, 10, -4 }, { 14009, 10, -4 }, { 7077, 10, -4 }, { 9205, 10, -4 }, { 6078, 10, -3 } }, y { { 36386, 10, -4 }, { -18847, 10, -4 }, { -58826, 10, -4 }, { 35062, 10, -4 }, { 26621, 10, -4 }, { 6713, 10, -4 }, { 10079, 10, -4 }, { 1695, 10, -4 }, { -4198, 10, -4 }, { -2708, 10, -4 }, { -2944, 10, -4 }, { 15535, 10, -4 }, { 15116, 10, -4 }, { 13318, 10, -4 }, { -16573, 10, -4 }, { 3162, 10, -4 }, { 6036, 10, -4 }, { 26595, 10, -4 }, { 19617, 10, -4 }, { 2979, 10, -3 }, { 23397, 10, -4 }, { -111, 10, -4 }, { 12446, 10, -4 }, { -18256, 10, -4 }, { -2525, 10, -3 }, { -25089, 10, -4 }, { 14623, 10, -4 }, { -38932, 10, -4 }, { -38767, 10, -4 }, { -45689, 10, -4 }, { 4216, 10, -4 }, { -10813, 10, -4 }, { -5366, 10, -4 }, { 25901, 10, -4 }, { 9664, 10, -4 }, { 1824, 10, -3 }, { 22242, 10, -4 }, { -478, 10, -3 }, { -19991, 10, -4 }, { -23984, 10, -4 }, { -16423, 10, -4 }, { -7179, 10, -4 }, { 40238, 10, -4 }, { -8467, 10, -4 }, { -19808, 10, -4 }, { -4432, 10, -3 }, { -44033, 10, -4 }, { 2845, 10, -3 } }, z { { -2042, 10, -4 }, { 23141, 10, -4 }, { -124, 10, -3 }, { -3504, 10, -4 }, { 4646, 10, -4 }, { -518, 10, -3 }, { 676, 10, -4 }, { 4052, 10, -4 }, { -361, 10, -4 }, { -767, 10, -3 }, { -4565, 10, -4 }, { 11647, 10, -4 }, { 8088, 10, -4 }, { -231, 10, -4 }, { -11875, 10, -4 }, { 226, 10, -4 }, { -802, 10, -4 }, { -1587, 10, -4 }, { -1878, 10, -4 }, { -2355, 10, -4 }, { -2278, 10, -4 }, { -203, 10, -4 }, { -1038, 10, -4 }, { -567, 10, -4 }, { 11384, 10, -4 }, { -12746, 10, -4 }, { -902, 10, -4 }, { 11158, 10, -4 }, { -12973, 10, -4 }, { -1021, 10, -4 }, { -15973, 10, -4 }, { 2781, 10, -4 }, { -13846, 10, -4 }, { 13939, 10, -4 }, { 20731, 10, -4 }, { 16753, 10, -4 }, { 4, 10, -3 }, { 11769, 10, -4 }, { -20788, 10, -4 }, { -3956, 10, -4 }, { -14289, 10, -4 }, { 1496, 10, -4 }, { -3241, 10, -4 }, { 594, 10, -4 }, { -22132, 10, -4 }, { 20461, 10, -4 }, { -22451, 10, -4 }, { 4917, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000EA7500000007" }, { 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 { 985985, 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 { 60985, 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 { "10074138 170 17980171387547138250", "10090160 65 18335419092860387069", "10906281 52 18115608005316827737", "1100329 8 18121492720529267196", "11135926 11 18409722937930446805", "11421498 54 17989214706997135041", "11991303 11 17897730001069496238", "12107183 9 17550682011111159609", "12156800 1 17477170170340821123", "12236239 1 18060422451556369805", "12553582 1 18050286969062255967", "12788726 201 17254828097514077746", "12839892 36 18265878203860921504", "13140716 1 18337394958126175657", "1361 2 18411419543958250000", "13692114 37 18055341689786078346", "138480 1 17978231552060842694", "14790565 3 18339365278605145693", "14863182 85 18335996297825945404", "15131766 46 14998273871930290020", "16728300 4 17461410587566387560", "16993438 75 17973165316625191499", "17134984 74 18123724686954412543", "17138139 8 17627488756366902799", "18681886 176 18336259162910458848", "19311894 1 17984132931852705135", "19591789 44 18266458883006641780", "20028762 73 18343298188974263974", "20511986 3 18130779050136187393", "20567600 347 18334020462714637178", "21054139 6 18270675480461646911", "21133410 32 16017825482485339795", "21133410 62 17974260391810389423", "21133410 90 16408467997111689467", "21197605 99 18120668078514263979", "21421861 104 18265055730482246049", "21583282 1 17242184659263187308", "21796203 349 17475554614361811451", "22956985 138 17898846843175537890", "23559900 14 17834387921950730797", "283562 15 18413953884049138096", "3383291 50 18410571748650539482", "3737641 26 18268721519481783197", "38695281 34 18411418440156923191", "59755656 215 18336551520906568660", "6669772 16 18341899567825183166" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56301, 10, -2 }, { 1015, 10, -2 }, { 622, 10, -2 }, { 111, 10, -2 }, { 915, 10, -2 }, { 799, 10, -2 }, { 28, 10, -2 }, { -592, 10, -2 }, { -52, 10, -2 }, { -402, 10, -2 }, { -19, 10, -2 }, { 25, 10, -2 }, { 85, 10, -2 }, { -105, 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 { 123759, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3028, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 17, 27, 19, 15, 13, 24, 12, 18, 11, 26, 21, 6, 25, 28, 23, 4, 1, 14, 22, 2, 10, 3, 20, 5, 16, 9, 8 } } } } }, 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 -0.19", "10 0.27", "11 0.37", "12 0.37", "13 0.27", "14 0.1", "16 -0.15", "17 0.1", "18 0.19", "19 0.09", "2 -0.19", "20 -0.15", "21 0.47", "22 -0.05", "23 0.03", "24 0.1", "25 0.19", "26 -0.15", "27 0.71", "28 -0.15", "29 -0.15", "3 -0.19", "30 0.19", "38 0.36", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.5", "5 -0.65", "6 -0.57", "7 -0.84", "8 -0.9", "9 -0.3" } }, { 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 { 42, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "1 8 donor", "1 9 cation", "3 5 6 27 anion", "6 14 16 17 18 19 20 rings", "6 24 25 26 28 29 30 rings", "6 7 8 10 11 12 13 rings", "6 9 17 19 21 22 23 rings" } } }, count { heavy-atom 30, 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 } } }