PC-Compounds ::= { { id { id cid 70817467 }, 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 }, element { o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 15, 23, 8, 9, 12, 9, 18, 16, 18, 20, 22, 23, 37, 38, 13, 14, 24, 10, 11, 16, 12, 15, 25, 26, 27, 28, 29, 30, 31, 17, 32, 19, 20, 33, 21, 34, 35, 22, 36, 23 }, order { double, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 276, 10, -4 }, { -6357, 10, -3 }, { 23375, 10, -4 }, { 44298, 10, -4 }, { 43072, 10, -4 }, { -30269, 10, -4 }, { -54782, 10, -4 }, { 27523, 10, -4 }, { 31327, 10, -4 }, { 23626, 10, -4 }, { 10608, 10, -4 }, { 10746, 10, -4 }, { 19766, 10, -4 }, { 26318, 10, -4 }, { -914, 10, -4 }, { 30014, 10, -4 }, { -15001, 10, -4 }, { 49317, 10, -4 }, { -25563, 10, -4 }, { -17857, 10, -4 }, { -38474, 10, -4 }, { -40281, 10, -4 }, { -53555, 10, -4 }, { 38111, 10, -4 }, { 3004, 10, -4 }, { 20649, 10, -4 }, { 23666, 10, -4 }, { 9104, 10, -4 }, { 30386, 10, -4 }, { 31874, 10, -4 }, { 15899, 10, -4 }, { 2515, 10, -3 }, { 59771, 10, -4 }, { -23911, 10, -4 }, { -10238, 10, -4 }, { -46708, 10, -4 }, { -46765, 10, -4 }, { -63834, 10, -4 } }, y { { 26333, 10, -4 }, { -861, 10, -4 }, { -12198, 10, -4 }, { -2637, 10, -4 }, { 21441, 10, -4 }, { -5404, 10, -4 }, { -15335, 10, -4 }, { -26011, 10, -4 }, { -172, 10, -3 }, { 9843, 10, -4 }, { 603, 10, -3 }, { -76, 10, -2 }, { -34947, 10, -4 }, { -31215, 10, -4 }, { 14373, 10, -4 }, { 21704, 10, -4 }, { 9472, 10, -4 }, { 945, 10, -3 }, { 14863, 10, -4 }, { -55, 10, -3 }, { 1013, 10, -3 }, { 78, 10, -4 }, { -524, 10, -3 }, { -26504, 10, -4 }, { -14386, 10, -4 }, { -31236, 10, -4 }, { -45179, 10, -4 }, { -3538, 10, -3 }, { -41354, 10, -4 }, { -24822, 10, -4 }, { -31534, 10, -4 }, { 31376, 10, -4 }, { 9579, 10, -4 }, { 22709, 10, -4 }, { -5036, 10, -4 }, { 1433, 10, -3 }, { -19009, 10, -4 }, { -1935, 10, -3 } }, z { { 8312, 10, -4 }, { 2115, 10, -4 }, { 2372, 10, -4 }, { -4854, 10, -4 }, { -8251, 10, -4 }, { -8518, 10, -4 }, { -13349, 10, -4 }, { 3385, 10, -4 }, { -1443, 10, -4 }, { -1127, 10, -4 }, { 302, 10, -3 }, { 5098, 10, -4 }, { -6325, 10, -4 }, { 17729, 10, -4 }, { 4881, 10, -4 }, { -4712, 10, -4 }, { 2887, 10, -4 }, { -8109, 10, -4 }, { 10149, 10, -4 }, { -6243, 10, -4 }, { 8089, 10, -4 }, { -1274, 10, -4 }, { -3833, 10, -4 }, { 578, 10, -4 }, { 8434, 10, -4 }, { -16596, 10, -4 }, { -6096, 10, -4 }, { -3847, 10, -4 }, { 18499, 10, -4 }, { 24679, 10, -4 }, { 21099, 10, -4 }, { -4892, 10, -4 }, { -10999, 10, -4 }, { 17482, 10, -4 }, { -12531, 10, -4 }, { 13768, 10, -4 }, { -18376, 10, -4 }, { -15557, 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 "043896BB00000001" }, { 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 { 561552, 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 { 51023, 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 { "10090160 65 18333454265824098756", "10366900 7 18334019405804756944", "10616163 171 18343023315362670279", "10693767 8 18270408179400025942", "11069576 57 18340194207282698767", "11545043 162 14620802595912522539", "12107183 9 17692539914319960161", "12236239 1 18272938223551730885", "12553582 1 18059560391569005335", "12730499 353 18114188557052962547", "12788726 201 17918001542632452225", "13009979 54 17842557349459445122", "13083527 12 17897148153692385106", "13140716 1 18336265756016788384", "13167823 11 18342740689518781765", "13533116 47 18411417298476532851", "13836976 161 18333736849007594436", "13911987 19 17970086615157868980", "14576447 43 18341891909159528241", "14863182 85 18341322341120797202", "15183329 4 18343294839770405845", "15250474 111 18342728620856534671", "15342816 4 18343306941880229789", "15348495 7 12175617426107546215", "15375462 189 18343304747194269489", "15537594 2 18272934942681916167", "16993438 75 17899704745217640451", "17134984 74 18191010391547584015", "17138139 8 17984689267477252015", "17492 89 18196373615366527983", "17834072 33 18413390955844229581", "18222031 100 17131539614290083237", "18681886 176 17489869379602737460", "19319366 153 18337667619998767510", "200 152 18412265047294795761", "20028762 73 18272370850452194030", "20281475 54 18342173311269709049", "20645477 70 18335138657096774858", "21054139 6 18340484560214713982", "21267235 1 18272380771066504925", "21285901 2 17676199161286021773", "21421861 104 18195540189889241810", "2255824 54 18409735058439055420", "235170 7 17530954787827350095", "23559900 14 17344359838788679869", "23598288 3 17843959235016298933", "239999 70 18131073757590106500", "25147074 1 18269844129101039537", "25222932 49 18198622318994252543", "2871803 45 18410295817547764172", "3004659 81 18336543802987364051", "3060560 45 18260833735039379228", "312423 11 18269844129148187163", "314194 84 18342176687477909595", "33824 294 18334858316339499146", "351380 3 17917710227853926599", "4340502 62 17676489466562531403", "46194498 28 17676206922392269541", "474 4 18188496886196018684", "5104073 3 18342458080802737153", "6913067 236 17968365831835645364", "7164475 11 18265895757070954672", "7970288 3 17905041456694336019", "9709674 26 18263373503071363811" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43669, 10, -2 }, { 1156, 10, -2 }, { 315, 10, -2 }, { 109, 10, -2 }, { 137, 10, -1 }, { 222, 10, -2 }, { 16, 10, -2 }, { 99, 10, -2 }, { -288, 10, -2 }, { -397, 10, -2 }, { 43, 10, -2 }, { 6, 10, -2 }, { 38, 10, -2 }, { -206, 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 { 958787, 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 { 2325, 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, 35, 23, 12, 24, 20, 2, 11, 17, 4, 8, 26, 30, 10, 14, 19, 9, 36, 25, 15, 5, 37, 7, 31, 34, 21, 3, 16, 29, 28, 32, 13, 6, 27, 22, 33, 18 } } } } }, 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 { "28", "1 -0.57", "11 -0.09", "12 -0.3", "15 0.57", "16 0.16", "17 0.09", "18 0.47", "19 -0.15", "2 -0.57", "20 0.16", "21 -0.15", "22 0.4", "23 0.54", "25 0.15", "3 0.05", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.37", "4 -0.57", "5 -0.62", "6 -0.62", "7 -0.8", "8 0.26", "9 0.11" } }, { 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 { 4, 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 1 acceptor", "1 2 acceptor", "1 6 acceptor", "1 7 donor", "3 3 4 9 cation", "3 4 5 18 cation", "3 8 13 14 hydrophobe", "5 3 9 10 11 12 rings", "6 4 5 9 10 16 18 rings", "6 6 17 19 20 21 22 rings" } } }, count { heavy-atom 23, 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 2 } } }