PC-Compounds ::= { { id { id cid 56846672 }, 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 }, element { f, o, n, n, n, 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, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24 }, aid2 { 22, 12, 11, 16, 5, 16, 36, 18, 37, 7, 8, 14, 15, 11, 25, 26, 12, 27, 28, 10, 11, 12, 13, 17, 29, 16, 18, 30, 31, 32, 33, 34, 35, 19, 20, 21, 22, 38, 23, 39, 40, 41, 42, 24, 24, 43, 44 }, order { 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, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 9, top 13, bottom 17, below 29, parity any, type tetrahedral } }, 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 }, conformers { { x { { 19745, 10, -4 }, { -12229, 10, -4 }, { -9758, 10, -4 }, { 10538, 10, -4 }, { 22373, 10, -4 }, { -36424, 10, -4 }, { -30586, 10, -4 }, { -32417, 10, -4 }, { -9567, 10, -4 }, { 536, 10, -3 }, { -1585, 10, -3 }, { -17546, 10, -4 }, { 11057, 10, -4 }, { -51776, 10, -4 }, { -31427, 10, -4 }, { 2695, 10, -4 }, { 12811, 10, -4 }, { 22833, 10, -4 }, { 12876, 10, -4 }, { 1956, 10, -3 }, { 35229, 10, -4 }, { 19691, 10, -4 }, { 26372, 10, -4 }, { 2644, 10, -3 }, { -3591, 10, -3 }, { -32317, 10, -4 }, { -35353, 10, -4 }, { -37462, 10, -4 }, { 6426, 10, -4 }, { -56283, 10, -4 }, { -54985, 10, -4 }, { -55915, 10, -4 }, { -35726, 10, -4 }, { -2054, 10, -3 }, { -34331, 10, -4 }, { 7622, 10, -4 }, { 30642, 10, -4 }, { 7685, 10, -4 }, { 19602, 10, -4 }, { 38459, 10, -4 }, { 3377, 10, -3 }, { 43295, 10, -4 }, { 31627, 10, -4 }, { 31744, 10, -4 } }, y { { -26132, 10, -4 }, { -15424, 10, -4 }, { 22116, 10, -4 }, { 34821, 10, -4 }, { 33773, 10, -4 }, { -3814, 10, -4 }, { 10309, 10, -4 }, { -8999, 10, -4 }, { 2657, 10, -4 }, { 3378, 10, -4 }, { 11391, 10, -4 }, { -7971, 10, -4 }, { 15871, 10, -4 }, { -3101, 10, -4 }, { -13369, 10, -4 }, { 24422, 10, -4 }, { -8927, 10, -4 }, { 22456, 10, -4 }, { -11956, 10, -4 }, { -17165, 10, -4 }, { 18776, 10, -4 }, { -23222, 10, -4 }, { -28432, 10, -4 }, { -31459, 10, -4 }, { 17496, 10, -4 }, { 13512, 10, -4 }, { -19514, 10, -4 }, { -3308, 10, -4 }, { 4065, 10, -4 }, { -12991, 10, -4 }, { 69, 10, -3 }, { 3546, 10, -4 }, { -23374, 10, -4 }, { -14477, 10, -4 }, { -9743, 10, -4 }, { 42859, 10, -4 }, { 38918, 10, -4 }, { -5686, 10, -4 }, { -14933, 10, -4 }, { 27028, 10, -4 }, { 1001, 10, -3 }, { 16538, 10, -4 }, { -34846, 10, -4 }, { -4023, 10, -3 } }, z { { -26796, 10, -4 }, { 21729, 10, -4 }, { -7964, 10, -4 }, { -9852, 10, -4 }, { -3715, 10, -4 }, { -3001, 10, -4 }, { -488, 10, -3 }, { 10853, 10, -4 }, { 6532, 10, -4 }, { 9538, 10, -4 }, { -1679, 10, -4 }, { 13493, 10, -4 }, { 3861, 10, -4 }, { -391, 10, -3 }, { -14035, 10, -4 }, { -5285, 10, -4 }, { 4504, 10, -4 }, { 4218, 10, -4 }, { -9112, 10, -4 }, { 13514, 10, -4 }, { 11513, 10, -4 }, { -1372, 10, -3 }, { 8906, 10, -4 }, { -471, 10, -3 }, { 1499, 10, -4 }, { -15246, 10, -4 }, { 11919, 10, -4 }, { 18762, 10, -4 }, { 20456, 10, -4 }, { -2507, 10, -4 }, { -13678, 10, -4 }, { 3756, 10, -4 }, { -12789, 10, -4 }, { -14015, 10, -4 }, { -23962, 10, -4 }, { -15252, 10, -4 }, { -6407, 10, -4 }, { -16311, 10, -4 }, { 24148, 10, -4 }, { 17942, 10, -4 }, { 1789, 10, -3 }, { 4461, 10, -4 }, { 1592, 10, -3 }, { -83, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0363695000000001" }, { 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 { 769457, 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 { 47501, 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 { "10906281 52 18187089493826907433", "11477941 20 17621641274758436582", "11582403 64 15026313230212786202", "12160290 23 17112998274447686018", "12363563 72 18266178318737610255", "12422481 6 18053065555140933744", "12553582 1 18120386354007170915", "12592029 89 18268710695958403965", "12788726 201 17614580137294706718", "13083527 12 18267560495084727578", "13140716 1 17974004252069868473", "13149001 5 17831559999450765388", "133893 2 18268734799040582417", "13681431 1 18341343197080650586", "14790565 3 17185033869780304828", "15475509 8 17695069899497930685", "16752209 62 17179689156230085104", "16945 1 18115301318697246081", "17138139 8 16837666750306772455", "17492 54 18267606717965632526", "17921350 177 15883682864824640940", "1813 80 18198352758019060287", "20197701 30 17984129633396325368", "20645477 70 18411974789394541719", "20691752 17 17604148121463275457", "20905425 154 18264199224009713072", "21033648 29 15070552394047196453", "22182313 1 17822583819214227035", "22907989 373 17189004236200295014", "23419403 2 17825074092348839782", "23557571 272 17623002401128092426", "23559900 14 18261103101796309832", "23566358 2 18189317023149473453", "238 59 18265624349365230007", "2748010 2 18189044318163509257", "3060560 45 18266735968906947836", "352729 6 17901390309390330161", "376196 1 17826773022719640073", "4280585 95 18341332180764590334", "469060 322 17266891561301016270", "5262128 65 18339641144591301523", "57527293 21 17912332395944653346", "59554788 248 17833286584845601938", "6138700 20 18409733967934061268", "7364860 26 18412542128171595192", "81228 2 17692260638054963176", "84936 31 18059859475790336092", "9709674 26 18334008419868997523" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46582, 10, -2 }, { 632, 10, -2 }, { 41, 10, -1 }, { 165, 10, -2 }, { 659, 10, -2 }, { 135, 10, -2 }, { 24, 10, -2 }, { -185, 10, -2 }, { 25, 10, -2 }, { -493, 10, -2 }, { 123, 10, -2 }, { -37, 10, -2 }, { -115, 10, -2 }, { 83, 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 { 1029403, 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 { 2533, 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, 7, 4, 9, 11, 3, 5, 8, 12, 10, 2, 6 } } } } }, 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 { "27", "1 -0.19", "10 0.42", "11 0.03", "12 0.49", "13 -0.12", "16 0.49", "17 -0.14", "18 -0.04", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.14", "22 0.19", "23 -0.15", "24 -0.15", "3 -0.62", "36 0.4", "37 0.4", "38 0.15", "39 0.15", "4 -0.45", "43 0.15", "44 0.15", "5 -0.5", "7 0.14", "8 0.06", "9 -0.12" } }, { 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 { 22, 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 { "9", "1 2 acceptor", "1 4 donor", "1 5 donor", "3 3 4 16 cation", "3 6 14 15 hydrophobe", "5 4 5 13 16 18 rings", "6 17 19 20 22 23 24 rings", "6 3 9 10 11 13 16 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 34 } } }