PC-Compounds ::= { { id { id cid 68212877 }, 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, n, 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, 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, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 20, 21, 4, 8, 13, 11, 12, 37, 15, 16, 18, 19, 13, 16, 16, 17, 9, 10, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 14, 15, 17, 38, 22, 20, 39, 40, 21, 41, 42, 43, 44, 45, 46, 23, 24, 25, 47, 26, 48, 27, 49, 27, 50, 51 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, double, single, single, single, double, single, double, 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, 51 }, conformers { { x { { -11426, 10, -4 }, { 18641, 10, -4 }, { 61937, 10, -4 }, { 16123, 10, -4 }, { -7937, 10, -4 }, { 6773, 10, -4 }, { -17401, 10, -4 }, { 32997, 10, -4 }, { 40807, 10, -4 }, { 40494, 10, -4 }, { 55344, 10, -4 }, { 55042, 10, -4 }, { 7387, 10, -4 }, { -327, 10, -3 }, { 2763, 10, -4 }, { -6072, 10, -4 }, { -16041, 10, -4 }, { -20069, 10, -4 }, { 3688, 10, -4 }, { -22861, 10, -4 }, { -37, 10, -3 }, { -279, 10, -2 }, { -30123, 10, -4 }, { -37203, 10, -4 }, { -41648, 10, -4 }, { -48728, 10, -4 }, { -50949, 10, -4 }, { 32234, 10, -4 }, { 40535, 10, -4 }, { 36034, 10, -4 }, { 35498, 10, -4 }, { 40199, 10, -4 }, { 60809, 10, -4 }, { 55853, 10, -4 }, { 55535, 10, -4 }, { 6029, 10, -3 }, { 61947, 10, -4 }, { -1942, 10, -4 }, { -28926, 10, -4 }, { -18511, 10, -4 }, { 7483, 10, -4 }, { 11758, 10, -4 }, { -31183, 10, -4 }, { -25633, 10, -4 }, { -3006, 10, -4 }, { 7957, 10, -4 }, { -23049, 10, -4 }, { -35628, 10, -4 }, { -43389, 10, -4 }, { -5597, 10, -3 }, { -59924, 10, -4 } }, y { { 55291, 10, -4 }, { -1164, 10, -3 }, { -11187, 10, -4 }, { -24859, 10, -4 }, { 27477, 10, -4 }, { 9454, 10, -4 }, { 6199, 10, -4 }, { -6756, 10, -4 }, { -11481, 10, -4 }, { -10824, 10, -4 }, { -678, 10, -3 }, { -6145, 10, -4 }, { -3953, 10, -4 }, { -12779, 10, -4 }, { -25489, 10, -4 }, { 13621, 10, -4 }, { -7276, 10, -4 }, { 3301, 10, -3 }, { 36425, 10, -4 }, { 46884, 10, -4 }, { 50123, 10, -4 }, { -15361, 10, -4 }, { -24538, 10, -4 }, { -14042, 10, -4 }, { -32396, 10, -4 }, { -219, 10, -2 }, { -31078, 10, -4 }, { 4191, 10, -4 }, { -22433, 10, -4 }, { -7651, 10, -4 }, { -653, 10, -3 }, { -21725, 10, -4 }, { -10809, 10, -4 }, { 4147, 10, -4 }, { 4809, 10, -4 }, { -9712, 10, -4 }, { -21386, 10, -4 }, { -35217, 10, -4 }, { 26821, 10, -4 }, { 33638, 10, -4 }, { 3736, 10, -3 }, { 32595, 10, -4 }, { 51516, 10, -4 }, { 46393, 10, -4 }, { 49654, 10, -4 }, { 5715, 10, -3 }, { -25674, 10, -4 }, { -6958, 10, -4 }, { -39529, 10, -4 }, { -20877, 10, -4 }, { -37194, 10, -4 } }, z { { -106, 10, -3 }, { -335, 10, -4 }, { -859, 10, -4 }, { -618, 10, -4 }, { 976, 10, -4 }, { 331, 10, -4 }, { 581, 10, -4 }, { -383, 10, -4 }, { 11993, 10, -4 }, { -13179, 10, -4 }, { 11437, 10, -4 }, { -12738, 10, -4 }, { 2, 10, -4 }, { -65, 10, -4 }, { -451, 10, -4 }, { 606, 10, -4 }, { 24, 10, -3 }, { -5197, 10, -4 }, { 1012, 10, -4 }, { 47, 10, -3 }, { 6339, 10, -4 }, { 193, 10, -4 }, { 1046, 10, -3 }, { -10116, 10, -4 }, { 10417, 10, -4 }, { -10159, 10, -4 }, { 107, 10, -4 }, { -88, 10, -4 }, { 12705, 10, -4 }, { 21094, 10, -4 }, { -21946, 10, -4 }, { -14452, 10, -4 }, { 20034, 10, -4 }, { 12233, 10, -4 }, { -12971, 10, -4 }, { -21669, 10, -4 }, { -1127, 10, -4 }, { -636, 10, -4 }, { -3384, 10, -4 }, { -16037, 10, -4 }, { -9236, 10, -4 }, { 7364, 10, -4 }, { -4924, 10, -4 }, { 1107, 10, -3 }, { 16975, 10, -4 }, { 5296, 10, -4 }, { 18641, 10, -4 }, { -18217, 10, -4 }, { 1842, 10, -3 }, { -18188, 10, -4 }, { 75, 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 "0410D88D00000001" }, { 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 { 664702, 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 { 50862, 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 17762056941262558571", "10074138 170 18048008819059493857", "102385 1 17979075985608069102", "10411042 1 18338799021542379771", "10670039 82 18336840723589559862", "10937287 8 17545600054638625045", "1100329 8 18409730639044750145", "11056379 131 18338242553037434678", "11115154 58 17772438315403369461", "12166972 35 17749671891387655582", "12236239 1 17676483969738115286", "12516196 113 18337952401805163098", "12788726 201 18261948549034426267", "13140716 1 18410012147700431593", "13782708 43 17846225419562007238", "138480 1 15384436107130184945", "13911987 19 18189345721889148830", "14508225 48 18341043103758491021", "14556957 393 18263102014336696428", "14955137 171 18266463289701778731", "15081414 286 18124034791038009080", "15198563 99 18411987935641017716", "15961568 22 18268704099590790096", "16087824 20 18267022761997773829", "1813 80 18129958878179306279", "18222031 100 18342174530866841278", "18785283 64 17761210312242972795", "19427546 62 17545602249456590485", "20101258 96 18410303522813922113", "20238998 120 18413105083105954889", "21033650 10 18118711858518538510", "21049683 271 17971200471870275383", "21120745 212 18338530684913124580", "21641784 216 18114758074369829438", "21796203 349 17903110997827731843", "21927370 108 18338253646526686042", "23557571 272 18270407074949189742", "23558518 356 18045504110302895858", "23559900 14 18121211245995921675", "23929065 36 18267001909092126008", "24771293 8 17985821764564033424", "24771750 20 17181103643680182396", "249057 25 17822301163538319310", "249999 5 17690847082956310827", "283562 15 18335139765414920562", "3091708 16 9135246725581751073", "3380486 145 18338533940988257211", "469060 322 18340220630126725538", "532947 4 17907016527537724485", "5385378 56 17690851476918903297", "5486654 2 18123469380506833213", "5969126 39 18342449344559701182", "6371380 46 18114464569971327579", "6695519 79 17550677612701210721", "6700243 42 17914646945461940798", "77188 2 18338518672010637525", "7808743 9 18193841436583888488", "9658208 31 17910117915185581308", "9981440 41 17615690630996266369" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51989, 10, -2 }, { 1063, 10, -2 }, { 676, 10, -2 }, { 103, 10, -2 }, { 931, 10, -2 }, { 1491, 10, -2 }, { -3, 10, -2 }, { -1354, 10, -2 }, { -76, 10, -2 }, { -586, 10, -2 }, { 77, 10, -2 }, { 45, 10, -2 }, { -51, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1134705, 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 { 2787, 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, 16, 12, 11, 19, 17, 10, 13, 22, 7, 18, 21, 2, 3, 6, 4, 20, 24, 15, 14, 23, 5, 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 { "30", "1 -0.56", "11 0.27", "12 0.27", "13 0.11", "15 0.14", "16 0.72", "17 0.31", "18 0.37", "19 0.37", "2 0.31", "20 0.28", "21 0.28", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.9", "37 0.36", "38 0.15", "4 -0.71", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "6 -0.57", "7 -0.62", "8 0.26" } }, { 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 { 54, 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 { "10", "1 1 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "4 5 6 7 16 cation", "5 2 4 13 14 15 rings", "6 1 5 18 19 20 21 rings", "6 22 23 24 25 26 27 rings", "6 3 8 9 10 11 12 rings", "6 6 7 13 14 16 17 rings" } } }, count { heavy-atom 27, 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 1 } } }