PC-Compounds ::= { { id { id cid 73272305 }, 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 { f, 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, 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, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 24, 14, 8, 9, 12, 5, 16, 25, 43, 25, 26, 25, 27, 10, 14, 11, 13, 11, 15, 16, 17, 31, 18, 32, 19, 33, 34, 35, 36, 18, 37, 38, 20, 21, 22, 39, 23, 40, 24, 41, 24, 42, 28, 29, 28, 30, 44, 45, 46, 47, 48, 49, 50 }, order { single, double, single, single, single, single, double, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 16, rtop 11, rbottom 36, parity any, type planar } }, 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 { { -45878, 10, -4 }, { -39288, 10, -4 }, { -22928, 10, -4 }, { 21489, 10, -4 }, { 34319, 10, -4 }, { 56946, 10, -4 }, { 40548, 10, -4 }, { -21491, 10, -4 }, { -1039, 10, -3 }, { -8156, 10, -4 }, { -1143, 10, -4 }, { -34591, 10, -4 }, { -9662, 10, -4 }, { -32275, 10, -4 }, { -2216, 10, -4 }, { 12953, 10, -4 }, { -33852, 10, -4 }, { -20907, 10, -4 }, { -35903, 10, -4 }, { -33628, 10, -4 }, { -41548, 10, -4 }, { -36993, 10, -4 }, { -44913, 10, -4 }, { -42636, 10, -4 }, { 4442, 10, -3 }, { 66399, 10, -4 }, { 50504, 10, -4 }, { 6374, 10, -3 }, { 80425, 10, -4 }, { 46654, 10, -4 }, { -43987, 10, -4 }, { -113, 10, -4 }, { -9341, 10, -4 }, { 6117, 10, -4 }, { 147, 10, -3 }, { 16584, 10, -4 }, { -42633, 10, -4 }, { -20579, 10, -4 }, { -29344, 10, -4 }, { -43344, 10, -4 }, { -35245, 10, -4 }, { -49295, 10, -4 }, { 37031, 10, -4 }, { 71534, 10, -4 }, { 86824, 10, -4 }, { 80945, 10, -4 }, { 84349, 10, -4 }, { 49298, 10, -4 }, { 35867, 10, -4 }, { 5176, 10, -3 } }, y { { 47983, 10, -4 }, { -3548, 10, -4 }, { -21847, 10, -4 }, { -8169, 10, -4 }, { -11105, 10, -4 }, { -5339, 10, -4 }, { 10553, 10, -4 }, { -8792, 10, -4 }, { -2677, 10, -3 }, { -5408, 10, -4 }, { -16737, 10, -4 }, { -29461, 10, -4 }, { -40243, 10, -4 }, { -414, 10, -4 }, { 7684, 10, -4 }, { -17949, 10, -4 }, { -42153, 10, -4 }, { -47615, 10, -4 }, { 12518, 10, -4 }, { 14089, 10, -4 }, { 22929, 10, -4 }, { 26069, 10, -4 }, { 3491, 10, -3 }, { 3648, 10, -3 }, { -1507, 10, -4 }, { 4127, 10, -4 }, { 19532, 10, -4 }, { 16854, 10, -4 }, { 3, 10, -2 }, { 33029, 10, -4 }, { -24902, 10, -4 }, { -44528, 10, -4 }, { 14383, 10, -4 }, { 6455, 10, -4 }, { 1274, 10, -3 }, { -27682, 10, -4 }, { -48442, 10, -4 }, { -57887, 10, -4 }, { 6095, 10, -4 }, { 21922, 10, -4 }, { 27289, 10, -4 }, { 43023, 10, -4 }, { -20241, 10, -4 }, { 24262, 10, -4 }, { 1183, 10, -4 }, { -10056, 10, -4 }, { 6756, 10, -4 }, { 40733, 10, -4 }, { 3363, 10, -3 }, { 35158, 10, -4 } }, z { { -15202, 10, -4 }, { 201, 10, -2 }, { 1739, 10, -4 }, { -286, 10, -4 }, { -3162, 10, -4 }, { -4593, 10, -4 }, { 311, 10, -3 }, { 5861, 10, -4 }, { -1752, 10, -4 }, { 5014, 10, -4 }, { 216, 10, -4 }, { 937, 10, -4 }, { -6338, 10, -4 }, { 10235, 10, -4 }, { 8483, 10, -4 }, { -2272, 10, -4 }, { -339, 10, -3 }, { -7126, 10, -4 }, { 3442, 10, -4 }, { -10231, 10, -4 }, { 10813, 10, -4 }, { -16531, 10, -4 }, { 4514, 10, -4 }, { -9158, 10, -4 }, { -1467, 10, -4 }, { -2844, 10, -4 }, { 4622, 10, -4 }, { 1779, 10, -4 }, { -6188, 10, -4 }, { 9677, 10, -4 }, { 3799, 10, -4 }, { -9178, 10, -4 }, { 13374, 10, -4 }, { 15479, 10, -4 }, { -502, 10, -4 }, { -6042, 10, -4 }, { -4199, 10, -4 }, { -10592, 10, -4 }, { -16214, 10, -4 }, { 21483, 10, -4 }, { -2718, 10, -3 }, { 10251, 10, -4 }, { -6598, 10, -4 }, { 3089, 10, -4 }, { 265, 10, -3 }, { -9709, 10, -4 }, { -14108, 10, -4 }, { 2363, 10, -4 }, { 11461, 10, -4 }, { 19123, 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 "045E0BF100000002" }, { 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 { 821986, 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 { 50847, 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 { "10165383 225 18272099262600390673", "10290309 65 18341623568372981826", "10411042 1 17908706481659173447", "105312 117 18411139095484089198", "11101153 10 18048600618656505284", "11621639 148 18263365966585258329", "12107183 9 18264762161310796442", "12422481 6 17313954004532775996", "12788726 201 18191009291682652323", "13911987 19 18270115700352793769", "13944108 23 17472409955008351093", "14508225 48 17982722276004410375", "14790565 3 18126010368905089985", "15198563 99 18267294512630171271", "15230672 131 18336829672591727506", "15419008 42 17988370269920709478", "15530120 55 17186388550163811989", "16087824 20 18411701028997544947", "16992828 155 18040995120254141060", "17844677 252 18198914797945791074", "17899979 129 17834670501235930917", "20691028 202 18271249326326040753", "21033648 144 18201718513725733848", "21033648 29 18412536592344327544", "21315764 268 18057041539695585720", "21859007 373 18045223748175583958", "21927370 108 18047203114014766379", "23523766 6 17548974915929771863", "23559900 14 17770213074570007899", "23569914 2 17483630738248978472", "25019877 29 18059871584063260807", "283562 15 18337387257677640443", "2838139 119 18410568457956114612", "3418910 222 17685786022560247812", "376196 1 18045782287097579539", "508706 21 18340475772569389784", "5283173 99 18412824720398809610", "5372103 7 17169812394535793941", "550186 72 18051693544522995752", "6327066 14 18262797346552482245", "6677587 24 16887185056555842717", "9982175 41 15358533021686574149" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57934, 10, -2 }, { 1606, 10, -2 }, { 628, 10, -2 }, { 116, 10, -2 }, { 3703, 10, -2 }, { 118, 10, -2 }, { 2, 10, -2 }, { -1207, 10, -2 }, { 146, 10, -2 }, { -115, 10, -1 }, { 2, 10, 0 }, { -137, 10, -2 }, { -83, 10, -2 }, { 2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1274432, 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 { 315, 10, 0 } } } } }, 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 { 2, 54, 44, 69, 81, 51, 59, 105, 7, 61, 50, 88, 99, 87, 15, 101, 104, 56, 65, 31, 83, 111, 76, 30, 107, 20, 95, 89, 68, 58, 96, 79, 74, 108, 92, 23, 32, 62, 91, 14, 34, 42, 4, 112, 33, 64, 85, 39, 102, 37, 66, 84, 18, 60, 94, 113, 110, 35, 52, 77, 47, 67, 3, 75, 9, 25, 78, 82, 27, 86, 73, 80, 109, 97, 5, 106, 90, 38, 93, 48, 26, 98, 70, 46, 55, 1, 19, 63, 40, 29, 36, 72, 49, 28, 71, 100, 103, 6, 22, 12, 21, 17, 43, 45, 24, 13, 10, 11, 53, 16, 57, 8, 41 } } } } }, 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 { "41", "1 -0.19", "10 -0.18", "11 -0.09", "12 -0.18", "13 -0.11", "14 0.57", "15 0.18", "16 0.48", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.19", "25 0.72", "26 0.17", "27 0.17", "28 -0.15", "29 0.14", "3 0.33", "30 0.14", "31 0.15", "32 0.15", "36 0.06", "37 0.15", "38 0.15", "39 0.15", "4 -0.49", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "5 -0.46", "6 -0.62", "7 -0.62", "8 -0.24", "9 -0.2" } }, { 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 { 5, 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 { "10", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "4 5 6 7 25 cation", "5 3 8 9 10 11 rings", "6 19 20 21 22 23 24 rings", "6 3 9 12 13 17 18 rings", "6 6 7 25 26 27 28 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } } }