PC-Compounds ::= { { id { id cid 69487684 }, 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 }, element { o, n, n, n, n, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 20, 25, 6, 7, 8, 9, 8, 19, 15, 19, 19, 24, 44, 11, 26, 27, 12, 28, 29, 10, 13, 14, 15, 16, 30, 31, 32, 33, 34, 35, 17, 36, 18, 37, 21, 22, 38, 20, 39, 20, 40, 23, 41, 23, 42, 43, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -51867, 10, -4 }, { 516, 10, -4 }, { 20133, 10, -4 }, { 31382, 10, -4 }, { 39403, 10, -4 }, { 1721, 10, -4 }, { 839, 10, -4 }, { 11201, 10, -4 }, { -1381, 10, -3 }, { 11693, 10, -4 }, { 15635, 10, -4 }, { -1467, 10, -4 }, { -24611, 10, -4 }, { -15797, 10, -4 }, { 22289, 10, -4 }, { 2244, 10, -4 }, { -37399, 10, -4 }, { -28583, 10, -4 }, { 2981, 10, -3 }, { -39385, 10, -4 }, { 23114, 10, -4 }, { 331, 10, -3 }, { 13757, 10, -4 }, { 39055, 10, -4 }, { -53184, 10, -4 }, { -5141, 10, -4 }, { -836, 10, -4 }, { -6787, 10, -4 }, { 10706, 10, -4 }, { 16315, 10, -4 }, { 18036, 10, -4 }, { 23578, 10, -4 }, { 1801, 10, -4 }, { -12142, 10, -4 }, { 3704, 10, -4 }, { -23735, 10, -4 }, { -7662, 10, -4 }, { -6672, 10, -4 }, { -45787, 10, -4 }, { -29423, 10, -4 }, { 31191, 10, -4 }, { -4072, 10, -4 }, { 14634, 10, -4 }, { 46744, 10, -4 }, { 39847, 10, -4 }, { 29851, 10, -4 }, { 47484, 10, -4 }, { -63759, 10, -4 }, { -47568, 10, -4 }, { -50527, 10, -4 } }, y { { -2806, 10, -4 }, { 10206, 10, -4 }, { 11352, 10, -4 }, { -8609, 10, -4 }, { 12667, 10, -4 }, { 6766, 10, -4 }, { 25818, 10, -4 }, { 3453, 10, -4 }, { 6655, 10, -4 }, { -10458, 10, -4 }, { 10257, 10, -4 }, { 30241, 10, -4 }, { 6803, 10, -4 }, { 3323, 10, -4 }, { -16204, 10, -4 }, { -18497, 10, -4 }, { 3623, 10, -4 }, { 142, 10, -4 }, { 4754, 10, -4 }, { 293, 10, -4 }, { -30101, 10, -4 }, { -3236, 10, -3 }, { -38164, 10, -4 }, { 26956, 10, -4 }, { -6111, 10, -4 }, { 13265, 10, -4 }, { -3477, 10, -4 }, { 29882, 10, -4 }, { 2925, 10, -3 }, { 7733, 10, -4 }, { 20892, 10, -4 }, { 4555, 10, -4 }, { 40674, 10, -4 }, { 30432, 10, -4 }, { 24744, 10, -4 }, { 948, 10, -3 }, { 3196, 10, -4 }, { -15092, 10, -4 }, { 3792, 10, -4 }, { -233, 10, -3 }, { -34894, 10, -4 }, { -38622, 10, -4 }, { -48978, 10, -4 }, { 7772, 10, -4 }, { 30919, 10, -4 }, { 30716, 10, -4 }, { 30893, 10, -4 }, { -83, 10, -2 }, { -1517, 10, -3 }, { 2347, 10, -4 } }, z { { -8616, 10, -4 }, { 10115, 10, -4 }, { -3393, 10, -4 }, { -10853, 10, -4 }, { -16648, 10, -4 }, { 25236, 10, -4 }, { 9445, 10, -4 }, { 2859, 10, -4 }, { 4993, 10, -4 }, { 2714, 10, -4 }, { 30045, 10, -4 }, { -484, 10, -3 }, { 13818, 10, -4 }, { -8406, 10, -4 }, { -4495, 10, -4 }, { 9323, 10, -4 }, { 9244, 10, -4 }, { -1298, 10, -3 }, { -9957, 10, -4 }, { -4155, 10, -4 }, { -4869, 10, -4 }, { 8783, 10, -4 }, { 1677, 10, -4 }, { -16604, 10, -4 }, { -22433, 10, -4 }, { 30782, 10, -4 }, { 27774, 10, -4 }, { 16192, 10, -4 }, { 1266, 10, -3 }, { 40703, 10, -4 }, { 29454, 10, -4 }, { 25154, 10, -4 }, { -5773, 10, -4 }, { -7292, 10, -4 }, { -12702, 10, -4 }, { 24275, 10, -4 }, { -15601, 10, -4 }, { 1434, 10, -3 }, { 1615, 10, -3 }, { -23508, 10, -4 }, { -10371, 10, -4 }, { 13704, 10, -4 }, { 1165, 10, -4 }, { -21626, 10, -4 }, { -6428, 10, -4 }, { -21189, 10, -4 }, { -22368, 10, -4 }, { -24239, 10, -4 }, { -24957, 10, -4 }, { -28865, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04244C4400000001" }, { 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 { 123898, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30478, 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 { "11578080 2 17841692046424619552", "11725454 13 17168428276155945764", "11961588 58 17460305788253646685", "12553582 1 18196936574263214499", "12788726 201 17487355763099052857", "12969540 114 18188503495860485148", "13009979 54 17556020182280656074", "13140716 1 18336277807510800818", "13149001 5 17981620564873122756", "13761468 95 15655005504567266340", "13911987 19 18117298023503070908", "14787075 74 18059848438257356658", "14863182 85 18269535217794484170", "15664445 248 18269821138405341409", "16945 1 18264781960560936666", "17349148 13 18264493880352091594", "17492 54 18263651812862879780", "17980427 23 17171762961689807888", "19930381 70 18189637014975928996", "20600515 1 16055190155981630961", "20691752 17 18342173383978367193", "21330990 113 15964859164254069344", "21452121 199 18119230779975919698", "21731516 1 17985819329275592611", "22182313 1 17551808331682067064", "229495 10 17834993813024569376", "23419403 2 17055293052527228016", "238 59 18335975463219316267", "2748010 2 17977422556927806658", "3052486 1 18049140448500395746", "3060560 45 18263628718855338405", "352729 6 18193584309686939214", "4409770 3 16541275884336288353", "5895379 119 17318417953069808709", "70251023 43 18193840332276237487", "960060 61 18339629067617908903" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48869, 10, -2 }, { 732, 10, -2 }, { 36, 10, -1 }, { 218, 10, -2 }, { 863, 10, -2 }, { 211, 10, -2 }, { 92, 10, -2 }, { -5, 10, -1 }, { -58, 10, -1 }, { -377, 10, -2 }, { -1, 10, -1 }, { -6, 10, -2 }, { -93, 10, -2 }, { -125, 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 { 1050454, 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 { 2687, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 2 } } } } }, 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 { "31", "1 -0.36", "13 -0.15", "14 -0.15", "15 0.31", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.72", "2 -0.73", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.37", "25 0.28", "3 -0.62", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "5 -0.87", "6 0.5", "7 0.5", "8 0.67", "9 0.36" } }, { 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 { "6", "1 1 acceptor", "1 5 donor", "4 3 4 5 19 cation", "6 10 15 16 21 22 23 rings", "6 3 4 8 10 15 19 rings", "6 9 13 14 17 18 20 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }