PC-Compounds ::= { { id { id cid 71378749 }, 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 }, element { cl, f, n, n, n, 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, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 13, 13, 14, 15, 15 }, aid2 { 16, 10, 14, 16, 11, 12, 7, 8, 11, 12, 9, 17, 18, 10, 19, 20, 13, 14, 21, 22, 15, 23, 24, 16, 25 }, order { single, single, single, double, triple, triple, single, single, single, single, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { -50689, 10, -4 }, { 27862, 10, -4 }, { -2805, 10, -3 }, { 12496, 10, -4 }, { 38182, 10, -4 }, { 15986, 10, -4 }, { 4229, 10, -4 }, { 16977, 10, -4 }, { -9772, 10, -4 }, { 28088, 10, -4 }, { 14007, 10, -4 }, { 28461, 10, -4 }, { -17188, 10, -4 }, { -15604, 10, -4 }, { -30029, 10, -4 }, { -34956, 10, -4 }, { 5794, 10, -4 }, { 4542, 10, -4 }, { 18327, 10, -4 }, { 7595, 10, -4 }, { 37991, 10, -4 }, { 26669, 10, -4 }, { -13112, 10, -4 }, { -10341, 10, -4 }, { -35898, 10, -4 } }, y { { -8101, 10, -4 }, { -3103, 10, -3 }, { -10294, 10, -4 }, { 11732, 10, -4 }, { 14872, 10, -4 }, { 4184, 10, -4 }, { 9468, 10, -4 }, { -11286, 10, -4 }, { 5445, 10, -4 }, { -17562, 10, -4 }, { 8429, 10, -4 }, { 10174, 10, -4 }, { 13251, 10, -4 }, { -6131, 10, -4 }, { 9299, 10, -4 }, { -245, 10, -3 }, { 6364, 10, -4 }, { 20468, 10, -4 }, { -14476, 10, -4 }, { -15898, 10, -4 }, { -13977, 10, -4 }, { -15834, 10, -4 }, { 22454, 10, -4 }, { -12626, 10, -4 }, { 15327, 10, -4 } }, z { { -4365, 10, -4 }, { -3924, 10, -4 }, { 8061, 10, -4 }, { -23409, 10, -4 }, { 11368, 10, -4 }, { 1679, 10, -4 }, { 10513, 10, -4 }, { 2433, 10, -4 }, { 6419, 10, -4 }, { -5954, 10, -4 }, { -12385, 10, -4 }, { 7105, 10, -4 }, { -2378, 10, -4 }, { 11314, 10, -4 }, { -5962, 10, -4 }, { -514, 10, -4 }, { 20952, 10, -4 }, { 10858, 10, -4 }, { 12857, 10, -4 }, { -887, 10, -4 }, { -3025, 10, -4 }, { -16654, 10, -4 }, { -6467, 10, -4 }, { 18239, 10, -4 }, { -1281, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0441273D00000001" }, { 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 { 308025, 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 { "10465860 71 17532103716968953886", "10922523 26 18260266326440230503", "11806522 49 18341334388456537562", "13296908 3 18272368637942097297", "14350558 41 18410016528529792687", "14863182 85 18338523040002868774", "15375462 189 17418083351983006859", "15775835 57 18059571438156351231", "15852999 172 18335137648032662026", "16945 1 18265350562612152769", "17980427 23 17534892280405242660", "1813 80 13480235109587542728", "18186145 218 17822571617006221787", "20201158 50 18410008879388302161", "20279233 1 18410856607253688809", "204376 136 18057033825813236912", "20645477 70 18131067108769826631", "20671657 53 18198911301335905946", "212847 35 14418125210870104727", "21730867 7 18341895207810423880", "22485316 2 18131064965997584733", "23402539 116 17750496529281758153", "23557571 272 18187918478581530333", "23559900 14 18339072705859690520", "33824 294 18271803557700942402", "5262128 65 17749971993299535365", "7364860 26 18343582923973531386", "9709674 26 18408040714988656987" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30893, 10, -2 }, { 74, 10, -1 }, { 199, 10, -2 }, { 137, 10, -2 }, { 575, 10, -2 }, { 144, 10, -2 }, { -54, 10, -2 }, { 173, 10, -2 }, { -18, 10, -2 }, { -202, 10, -2 }, { -29, 10, -2 }, { -61, 10, -2 }, { -45, 10, -2 }, { 73, 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 { 626032, 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 { 1806, 10, -1 } } } } }, 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, 84, 82, 34, 63, 25, 9, 66, 50, 33, 80, 26, 86, 36, 47, 10, 64, 87, 43, 31, 57, 37, 89, 74, 90, 54, 21, 60, 24, 16, 49, 79, 30, 23, 48, 46, 56, 78, 58, 81, 42, 59, 51, 52, 22, 38, 44, 39, 76, 15, 62, 65, 35, 61, 13, 40, 55, 18, 73, 14, 45, 88, 53, 8, 69, 41, 17, 20, 32, 75, 91, 4, 85, 7, 6, 83, 72, 19, 5, 3, 28, 70, 11, 29, 71, 27, 67, 12, 77, 2, 68 } } } } }, 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 { "18", "1 -0.18", "10 0.34", "11 0.36", "12 0.36", "13 -0.15", "14 0.16", "15 -0.15", "16 0.49", "2 -0.34", "23 0.15", "24 0.15", "25 0.15", "3 -0.62", "4 -0.56", "5 -0.56", "6 0.4", "7 0.14", "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 { 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 { "4", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 3 9 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 } } }