PC-Compounds ::= { { id { id cid 71415585 }, 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 }, element { f, f, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 18, 18, 18 }, aid2 { 16, 16, 16, 7, 17, 19, 7, 8, 11, 10, 9, 20, 13, 16, 12, 21, 14, 22, 15, 18, 14, 23, 24, 17, 25, 19, 26, 27, 28 }, order { single, single, single, single, double, triple, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 39248, 10, -4 }, { 49941, 10, -4 }, { 36803, 10, -4 }, { -19174, 10, -4 }, { -47767, 10, -4 }, { 2929, 10, -4 }, { -10602, 10, -4 }, { 13513, 10, -4 }, { 26558, 10, -4 }, { -14143, 10, -4 }, { 5389, 10, -4 }, { -27332, 10, -4 }, { 29018, 10, -4 }, { 18433, 10, -4 }, { -36446, 10, -4 }, { 3788, 10, -3 }, { -31907, 10, -4 }, { -31691, 10, -4 }, { -40651, 10, -4 }, { 11705, 10, -4 }, { -6925, 10, -4 }, { -2727, 10, -4 }, { 39101, 10, -4 }, { 20348, 10, -4 }, { -46793, 10, -4 }, { -35202, 10, -4 }, { -23467, 10, -4 }, { -39792, 10, -4 } }, y { { 17627, 10, -4 }, { -1303, 10, -4 }, { 3533, 10, -4 }, { -8214, 10, -4 }, { -22359, 10, -4 }, { -3636, 10, -4 }, { 1055, 10, -4 }, { 24, 10, -2 }, { -2129, 10, -4 }, { 14134, 10, -4 }, { -14203, 10, -4 }, { 17946, 10, -4 }, { -12696, 10, -4 }, { -18733, 10, -4 }, { 8693, 10, -4 }, { 4311, 10, -4 }, { -4142, 10, -4 }, { 319, 10, -2 }, { -14185, 10, -4 }, { 10612, 10, -4 }, { 2123, 10, -3 }, { -19012, 10, -4 }, { -16375, 10, -4 }, { -26956, 10, -4 }, { 11463, 10, -4 }, { 32646, 10, -4 }, { 38992, 10, -4 }, { 34999, 10, -4 } }, z { { -4132, 10, -4 }, { -3796, 10, -4 }, { -20433, 10, -4 }, { -1644, 10, -4 }, { -12919, 10, -4 }, { 5243, 10, -4 }, { 319, 10, -3 }, { -1548, 10, -4 }, { 429, 10, -4 }, { 6086, 10, -4 }, { 14012, 10, -4 }, { 3877, 10, -4 }, { 9198, 10, -4 }, { 15987, 10, -4 }, { -1089, 10, -4 }, { -684, 10, -3 }, { -3663, 10, -4 }, { 6808, 10, -4 }, { -8766, 10, -4 }, { -8456, 10, -4 }, { 10023, 10, -4 }, { 19422, 10, -4 }, { 1088, 10, -3 }, { 22819, 10, -4 }, { -287, 10, -3 }, { 17148, 10, -4 }, { 5374, 10, -4 }, { 118, 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 "0441B72100000001" }, { 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 { 429061, 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 { 20298, 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 { "10042902 136 16627699539021925215", "11543360 7 18202286917880990870", "11578080 2 17901063569774782085", "11725454 13 14418677225610287671", "11796584 16 17488185881614856726", "12173636 292 18270388383404543373", "12186901 62 17917433090525263277", "12236239 1 18261672580321456339", "12403260 363 18335133220274969616", "12553582 1 18199452433309540671", "12714826 92 17561074813716831667", "12788726 201 18412820271118899611", "13296908 3 15984811623694765787", "13583140 156 14056725677052956168", "13760787 19 18337669720316402715", "15342168 16 17313969444792505125", "15669948 3 18342449297525868761", "15806764 133 16988554710850072217", "15842332 3 18190450567950098267", "16752209 62 18129645436261943679", "18186145 218 17531536382096672290", "18222031 100 17630590423140297303", "19422 9 18337102367731768475", "200 152 18260543442062234395", "20300324 65 18413672430530698845", "20645477 70 16443618000418122050", "20871999 31 18131069338005292773", "21524375 3 17967536783341905986", "21618674 53 18266189339865999761", "22094290 60 18202283615146131295", "2255824 54 17751076912534373530", "231179 274 15791729711441484614", "23402539 116 18412259545140658654", "23402655 69 18261954033538701733", "235170 7 17561094613300055268", "23557571 272 17632286839878219009", "23559900 14 17701541706210803718", "23598291 2 18262231101963492635", "238078 22 18339358699395450715", "25147074 1 18189607263874490211", "3082319 5 18335699412311241611", "312423 11 18261392196129730787", "474 4 17676217848662313200", "495365 180 14201656646832071425", "4990 188 18201726132875975486", "53777708 50 18337948978868826019", "57096353 35 18333729139203934591", "603831 33 18336255799881909587", "6049 1 16988552511784391057", "621550 5 17131552859847801347", "633830 44 17823716191061829666", "67856867 119 18334842918997709960", "7495541 125 16988560251505466018", "7615 1 18188758440823799097", "77492 1 18261669260227418667" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35923, 10, -2 }, { 923, 10, -2 }, { 243, 10, -2 }, { 129, 10, -2 }, { 193, 10, -2 }, { 85, 10, -2 }, { -12, 10, -2 }, { 3, 10, -2 }, { -356, 10, -2 }, { -281, 10, -2 }, { 37, 10, -2 }, { 67, 10, -2 }, { -39, 10, -2 }, { -252, 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 { 781793, 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 { 197, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 4, 6, 2, 3, 5 } } } } }, 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 { "24", "1 -0.34", "10 -0.15", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 1.16", "17 0.38", "18 0.14", "19 0.48", "2 -0.34", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.34", "4 -0.62", "5 -0.56", "7 0.31", "8 -0.15", "9 -0.14" } }, { 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 { 2, 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 { "4", "1 4 acceptor", "1 5 acceptor", "6 4 7 10 12 15 17 rings", "6 6 8 9 11 13 14 rings" } } }, count { heavy-atom 19, 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 } } }