PC-Compounds ::= { { id { id cid 60194067 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { o, o, o, o, n, n, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 19, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 20, 25, 60, 26, 30, 33, 14, 15, 20, 12, 17, 26, 16, 21, 47, 26, 31, 59, 10, 11, 12, 13, 14, 35, 36, 15, 37, 38, 39, 40, 16, 18, 41, 42, 43, 44, 17, 25, 45, 21, 27, 20, 22, 23, 46, 28, 24, 48, 49, 24, 50, 51, 52, 53, 54, 55, 29, 56, 30, 57, 30, 58, 32, 61, 62, 34, 63, 64, 65, 66, 67, 68, 69, 70 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 6, top 25, bottom 16, below 45, parity counterclockwise, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 51062, 10, -4 }, { -46995, 10, -4 }, { 1158, 10, -4 }, { -26867, 10, -4 }, { 3275, 10, -3 }, { -11778, 10, -4 }, { -3077, 10, -3 }, { -19865, 10, -4 }, { 3368, 10, -4 }, { 1215, 10, -3 }, { 11698, 10, -4 }, { -1163, 10, -4 }, { -9155, 10, -4 }, { 2588, 10, -3 }, { 25299, 10, -4 }, { -21463, 10, -4 }, { -246, 10, -2 }, { -11099, 10, -4 }, { 52942, 10, -4 }, { 45627, 10, -4 }, { -24737, 10, -4 }, { 67817, 10, -4 }, { 57487, 10, -4 }, { 6989, 10, -3 }, { -33682, 10, -4 }, { -9407, 10, -4 }, { -2685, 10, -4 }, { -30341, 10, -4 }, { -8142, 10, -4 }, { -21786, 10, -4 }, { -1903, 10, -3 }, { -24014, 10, -4 }, { -4093, 10, -3 }, { -3862, 10, -3 }, { 13765, 10, -4 }, { 6947, 10, -4 }, { 6095, 10, -4 }, { 13586, 10, -4 }, { -5375, 10, -4 }, { 7325, 10, -4 }, { 2505, 10, -3 }, { 31534, 10, -4 }, { 30926, 10, -4 }, { 24213, 10, -4 }, { -2967, 10, -3 }, { 47395, 10, -4 }, { -40595, 10, -4 }, { 69898, 10, -4 }, { 73285, 10, -4 }, { 59832, 10, -4 }, { 51169, 10, -4 }, { 68499, 10, -4 }, { 79272, 10, -4 }, { -30893, 10, -4 }, { -33394, 10, -4 }, { 803, 10, -3 }, { -41011, 10, -4 }, { -1563, 10, -4 }, { -28807, 10, -4 }, { -5261, 10, -3 }, { -8656, 10, -4 }, { -25044, 10, -4 }, { -22804, 10, -4 }, { -1791, 10, -3 }, { -43968, 10, -4 }, { -46603, 10, -4 }, { -43245, 10, -4 }, { -40148, 10, -4 }, { -45026, 10, -4 }, { -41907, 10, -4 } }, y { { 10725, 10, -4 }, { -12731, 10, -4 }, { -39048, 10, -4 }, { 59514, 10, -4 }, { -584, 10, -4 }, { -20199, 10, -4 }, { 11446, 10, -4 }, { -3793, 10, -3 }, { 25, 10, -4 }, { -1319, 10, -4 }, { 6734, 10, -4 }, { -14099, 10, -4 }, { 8025, 10, -4 }, { -7523, 10, -4 }, { 82, 10, -4 }, { 1891, 10, -4 }, { -12706, 10, -4 }, { 21952, 10, -4 }, { 3517, 10, -4 }, { 4926, 10, -4 }, { 2376, 10, -3 }, { 7595, 10, -4 }, { -10626, 10, -4 }, { -3951, 10, -4 }, { -15991, 10, -4 }, { -32831, 10, -4 }, { 33263, 10, -4 }, { 36218, 10, -4 }, { 45783, 10, -4 }, { 47227, 10, -4 }, { -50769, 10, -4 }, { -62154, 10, -4 }, { 60336, 10, -4 }, { -60557, 10, -4 }, { 8646, 10, -4 }, { -7157, 10, -4 }, { 6754, 10, -4 }, { 17241, 10, -4 }, { -13268, 10, -4 }, { -20928, 10, -4 }, { -18079, 10, -4 }, { -7104, 10, -4 }, { 567, 10, -3 }, { -10142, 10, -4 }, { -15181, 10, -4 }, { 8667, 10, -4 }, { 9694, 10, -4 }, { 17601, 10, -4 }, { 6221, 10, -4 }, { -17281, 10, -4 }, { -15999, 10, -4 }, { -102, 10, -3 }, { -9471, 10, -4 }, { -10469, 10, -4 }, { -26705, 10, -4 }, { 32451, 10, -4 }, { 36654, 10, -4 }, { 54417, 10, -4 }, { -33246, 10, -4 }, { -1495, 10, -3 }, { -52655, 10, -4 }, { -50104, 10, -4 }, { -71621, 10, -4 }, { -62807, 10, -4 }, { 54518, 10, -4 }, { 57619, 10, -4 }, { 70815, 10, -4 }, { -51656, 10, -4 }, { -59765, 10, -4 }, { -69242, 10, -4 } }, z { { 1633, 10, -3 }, { 11121, 10, -4 }, { -566, 10, -4 }, { -8582, 10, -4 }, { 769, 10, -3 }, { 3709, 10, -4 }, { -923, 10, -4 }, { -971, 10, -3 }, { 6866, 10, -4 }, { -5879, 10, -4 }, { 18136, 10, -4 }, { 11986, 10, -4 }, { 3566, 10, -4 }, { -3231, 10, -4 }, { 20262, 10, -4 }, { 2019, 10, -4 }, { 2811, 10, -4 }, { 686, 10, -4 }, { -6634, 10, -4 }, { 6807, 10, -4 }, { -1872, 10, -4 }, { -7075, 10, -4 }, { -10801, 10, -4 }, { -17099, 10, -4 }, { 14645, 10, -4 }, { -2089, 10, -4 }, { -229, 10, -4 }, { -4953, 10, -4 }, { -3312, 10, -4 }, { -5591, 10, -4 }, { -16297, 10, -4 }, { -7475, 10, -4 }, { -10809, 10, -4 }, { -3504, 10, -4 }, { -10215, 10, -4 }, { -13577, 10, -4 }, { 27571, 10, -4 }, { 15747, 10, -4 }, { 22098, 10, -4 }, { 12845, 10, -4 }, { -45, 10, -3 }, { -12527, 10, -4 }, { 27808, 10, -4 }, { 24037, 10, -4 }, { -6562, 10, -4 }, { -14632, 10, -4 }, { -2529, 10, -4 }, { -10958, 10, -4 }, { 2326, 10, -4 }, { -2409, 10, -4 }, { -17913, 10, -4 }, { -27569, 10, -4 }, { -16141, 10, -4 }, { 23687, 10, -4 }, { 16908, 10, -4 }, { 131, 10, -3 }, { -6758, 10, -4 }, { -3954, 10, -4 }, { -10191, 10, -4 }, { 18743, 10, -4 }, { -19265, 10, -4 }, { -25426, 10, -4 }, { -12864, 10, -4 }, { 1609, 10, -4 }, { -19578, 10, -4 }, { -1842, 10, -4 }, { -12985, 10, -4 }, { 2678, 10, -4 }, { -12345, 10, -4 }, { 2293, 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 "03967D1300000001" }, { 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 { 803266, 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 { 71223, 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 { "10290309 65 18195817258071224888", "10411042 1 18191034593487122603", "11049842 53 17762321536563037746", "11062273 23 18411135818545602504", "11069576 57 16831206092833127391", "11477941 20 18195536024473137276", "11488393 25 16894831536423919562", "11763715 3 18119541083284720254", "12788726 201 18186802491326793136", "13540713 4 17395879570045261433", "13617811 41 18335431200172559239", "13690498 29 18199195160521087454", "13692115 46 18337405880607616903", "13757389 114 18411146852395485701", "13761468 95 17823412696267821836", "14114211 68 17836647418299240921", "14117953 113 18340481275377525183", "14675019 173 18050289460170064027", "14910302 57 18201438121244123842", "14955137 171 18045799032848220675", "15198563 99 18267585882657513958", "15230672 131 18120663431903293358", "15297060 5 18124883352597387704", "15439362 3 17544197073833578964", "15775530 1 17832722175131210739", "15878777 1 7841006249897967786", "15950262 2 15577218158210951357", "15968369 26 17471284063917211559", "19304144 158 18270965761108504988", "21033650 10 18260277343764808688", "21133410 127 17103977907304589612", "21796203 349 17612352862029405091", "21927370 108 17976250563094593890", "22122407 14 15068633655898728644", "23559900 14 17988365979227151274", "23576562 1 18046902968988656831", "24771750 20 17760937242485449830", "255183 451 17765719405018081166", "4461854 278 18341067263619788803", "53794403 172 17471291756209498149", "6058803 2 18041827451573971946", "6700243 42 17840346425144487060", "70251023 43 17618508022189105043", "7808743 9 18116997689451868784", "9981440 41 18194105322904501769" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6563, 10, -1 }, { 1121, 10, -2 }, { 967, 10, -2 }, { 146, 10, -2 }, { 258, 10, -1 }, { 217, 10, -2 }, { -36, 10, -2 }, { -77, 10, -2 }, { 338, 10, -2 }, { -2116, 10, -2 }, { 553, 10, -2 }, { 95, 10, -2 }, { 33, 10, -2 }, { 13, 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 { 1401359, 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 { 3625, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 20, 29, 16, 27, 13, 28, 10, 3, 18, 26, 9, 21, 22, 8, 4, 5, 24, 14, 11, 23, 15, 30, 7, 6, 19, 25, 12, 17, 2 } } } } }, 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 { "32", "1 -0.57", "12 0.3", "13 -0.18", "14 0.3", "15 0.3", "16 -0.33", "17 0.48", "19 0.05", "2 -0.68", "20 0.58", "21 -0.15", "25 0.28", "26 0.69", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.3", "33 0.28", "4 -0.36", "47 0.27", "5 -0.66", "56 0.15", "57 0.15", "58 0.15", "59 0.37", "6 -0.66", "60 0.4", "7 0.03", "8 -0.73", "9 0.18" } }, { 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 { 104, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 34 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "4 19 22 23 24 rings", "5 7 13 16 18 21 rings", "6 18 21 27 28 29 30 rings", "6 5 9 10 11 14 15 rings", "6 6 9 12 13 16 17 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }