PC-Compounds ::= { { id { id cid 644890 }, 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 }, element { o, n, n, n, 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, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 31 }, aid2 { 21, 31, 9, 10, 11, 12, 13, 17, 6, 14, 15, 7, 14, 7, 29, 30, 14, 16, 32, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 18, 19, 20, 21, 23, 22, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 24, 26, 27, 25, 52, 28, 53, 28, 54, 29, 55, 30, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, 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, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 14, bottom 16, below 32, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -2762, 10, -3 }, { -1142, 10, -4 }, { 26319, 10, -4 }, { -21553, 10, -4 }, { -7374, 10, -4 }, { -19353, 10, -4 }, { -10671, 10, -4 }, { 70443, 10, -4 }, { -14315, 10, -4 }, { 9153, 10, -4 }, { 2198, 10, -4 }, { 22971, 10, -4 }, { 1602, 10, -3 }, { -14214, 10, -4 }, { -30571, 10, -4 }, { -25385, 10, -4 }, { 39486, 10, -4 }, { -22948, 10, -4 }, { -42093, 10, -4 }, { -37099, 10, -4 }, { -31347, 10, -4 }, { 5033, 10, -3 }, { -29116, 10, -4 }, { -41467, 10, -4 }, { -39237, 10, -4 }, { 50587, 10, -4 }, { 60003, 10, -4 }, { -45412, 10, -4 }, { 60796, 10, -4 }, { 69791, 10, -4 }, { -1718, 10, -3 }, { -16221, 10, -4 }, { 9951, 10, -4 }, { 6906, 10, -4 }, { -4737, 10, -4 }, { 2288, 10, -4 }, { 30082, 10, -4 }, { 23103, 10, -4 }, { 18298, 10, -4 }, { 15795, 10, -4 }, { 39496, 10, -4 }, { 4191, 10, -3 }, { -27212, 10, -4 }, { -23574, 10, -4 }, { -12384, 10, -4 }, { -45185, 10, -4 }, { -50973, 10, -4 }, { -39805, 10, -4 }, { -42927, 10, -4 }, { -29514, 10, -4 }, { -43891, 10, -4 }, { -24499, 10, -4 }, { -46326, 10, -4 }, { -42282, 10, -4 }, { 43264, 10, -4 }, { 60055, 10, -4 }, { -53286, 10, -4 }, { 61521, 10, -4 }, { 77623, 10, -4 }, { -10681, 10, -4 }, { -21606, 10, -4 }, { -11161, 10, -4 } }, y { { 19159, 10, -4 }, { 7142, 10, -4 }, { 9503, 10, -4 }, { -2271, 10, -3 }, { -14639, 10, -4 }, { -32612, 10, -4 }, { -2762, 10, -3 }, { -11508, 10, -4 }, { 813, 10, -4 }, { -2256, 10, -4 }, { 12266, 10, -4 }, { 4372, 10, -4 }, { 18889, 10, -4 }, { -12245, 10, -4 }, { -24468, 10, -4 }, { 10148, 10, -4 }, { 15847, 10, -4 }, { -22476, 10, -4 }, { -14221, 10, -4 }, { -38499, 10, -4 }, { 18752, 10, -4 }, { 6265, 10, -4 }, { 9675, 10, -4 }, { 27244, 10, -4 }, { 18166, 10, -4 }, { -648, 10, -3 }, { 10235, 10, -4 }, { 26951, 10, -4 }, { -14942, 10, -4 }, { 1025, 10, -4 }, { 28225, 10, -4 }, { -1303, 10, -4 }, { -11348, 10, -4 }, { -5408, 10, -4 }, { 20201, 10, -4 }, { 4845, 10, -4 }, { -3212, 10, -4 }, { 12479, 10, -4 }, { 22176, 10, -4 }, { 2787, 10, -3 }, { 24607, 10, -4 }, { 19487, 10, -4 }, { -28772, 10, -4 }, { -12353, 10, -4 }, { -25287, 10, -4 }, { -1243, 10, -3 }, { -17884, 10, -4 }, { -4784, 10, -4 }, { -40567, 10, -4 }, { -46364, 10, -4 }, { -39453, 10, -4 }, { 3175, 10, -4 }, { 34109, 10, -4 }, { 17975, 10, -4 }, { -9896, 10, -4 }, { 20146, 10, -4 }, { 3357, 10, -3 }, { -25029, 10, -4 }, { 3577, 10, -4 }, { 23364, 10, -4 }, { 37122, 10, -4 }, { 31246, 10, -4 } }, z { { -20008, 10, -4 }, { -2635, 10, -4 }, { 6092, 10, -4 }, { 1514, 10, -4 }, { 158, 10, -2 }, { 10274, 10, -4 }, { 18986, 10, -4 }, { -5368, 10, -4 }, { -2617, 10, -4 }, { -7237, 10, -4 }, { 1071, 10, -3 }, { -7249, 10, -4 }, { 1071, 10, -3 }, { 5219, 10, -4 }, { -957, 10, -3 }, { 2085, 10, -4 }, { 606, 10, -3 }, { -22858, 10, -4 }, { -8602, 10, -4 }, { -10199, 10, -4 }, { -6908, 10, -4 }, { 2059, 10, -4 }, { 1537, 10, -3 }, { -2434, 10, -4 }, { 19845, 10, -4 }, { 7478, 10, -4 }, { -7028, 10, -4 }, { 10942, 10, -4 }, { 3461, 10, -4 }, { -10396, 10, -4 }, { -23495, 10, -4 }, { -13064, 10, -4 }, { -1179, 10, -4 }, { -17506, 10, -4 }, { 13693, 10, -4 }, { 18707, 10, -4 }, { -1069, 10, -3 }, { -1467, 10, -3 }, { 20926, 10, -4 }, { 4384, 10, -4 }, { -568, 10, -4 }, { 16131, 10, -4 }, { -30777, 10, -4 }, { -26926, 10, -4 }, { -22026, 10, -4 }, { 1752, 10, -4 }, { -13915, 10, -4 }, { -13478, 10, -4 }, { -1143, 10, -4 }, { -11132, 10, -4 }, { -18753, 10, -4 }, { 22711, 10, -4 }, { -9314, 10, -4 }, { 30269, 10, -4 }, { 14709, 10, -4 }, { -11423, 10, -4 }, { 14427, 10, -4 }, { 7395, 10, -4 }, { -17459, 10, -4 }, { -30824, 10, -4 }, { -28067, 10, -4 }, { -14859, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009D71A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1155699, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50751, 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 { "10165383 225 18337957766884077617", "10190108 129 18188218688764710803", "10906281 52 17844545330975583936", "11405975 8 18341896312060572520", "11545043 162 17775283889722821690", "11796584 16 18201162075269319710", "12616971 3 17530961368255129256", "12643181 29 18201721696707866046", "12655364 131 16341745959552193686", "12954195 1 18343577452359106995", "131258 38 14397266654504600854", "14251740 79 18410285943560284635", "14347332 77 18270392922789492286", "14713325 29 18202565098860599655", "14910302 57 18338221778243713528", "15064986 266 18187941607249016058", "15183329 4 17967247594962510690", "15230672 131 18043532716815565178", "15250474 111 18186790388784822714", "15799311 1 18334583417295523990", "15927050 60 18340206276457278539", "17844677 252 18130229380216078272", "19958102 18 18337941359607243062", "21033648 144 18342446054953128676", "21236236 1 18412545426753912158", "21703447 108 17984127438747340776", "23559900 14 18194672885705519960", "3027735 51 18341608261056700523", "3610482 184 18114761386090541460", "4015057 19 17703497861861472568", "4073 2 18336549417448389792", "44062 13 18343020008400778306", "469060 322 17894629284385914357", "484985 159 17846503651025434239", "497634 4 18339358668681807748", "5080951 261 18198599130343741868", "508706 21 18335145302018317510", "5104073 3 18131062762864115408", "5265222 85 18115043960831937550", "559249 180 18342738486158503874", "59755656 520 18342174423924941637", "6669772 16 18197221347637762615", "70251023 43 17840014475132221307", "7226269 152 18200880561068880264", "81228 2 18191303978273442929", "9896288 288 18271254824943742193", "9981440 41 16702026318610826117" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59723, 10, -2 }, { 1382, 10, -2 }, { 393, 10, -2 }, { 185, 10, -2 }, { 3084, 10, -2 }, { 235, 10, -2 }, { 35, 10, -2 }, { -18, 10, -2 }, { 164, 10, -2 }, { -67, 10, -1 }, { 35, 10, -2 }, { -172, 10, -2 }, { -22, 10, -2 }, { -82, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1278733, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3324, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 90, 60, 51, 63, 77, 15, 89, 45, 83, 16, 24, 84, 61, 28, 85, 92, 82, 74, 5, 39, 46, 65, 26, 70, 81, 87, 41, 55, 25, 93, 69, 75, 73, 86, 37, 48, 14, 35, 71, 67, 22, 80, 17, 88, 40, 12, 50, 43, 2, 94, 53, 78, 27, 72, 18, 21, 91, 68, 4, 57, 31, 66, 29, 32, 44, 52, 23, 47, 11, 3, 76, 62, 58, 64, 79, 20, 49, 13, 42, 9, 54, 8, 33, 6, 56, 59, 10, 7, 38, 19, 36, 30, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 0.27", "11 0.27", "12 0.27", "13 0.27", "14 0.01", "15 0.26", "16 -0.14", "17 0.41", "2 -0.81", "21 0.08", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.81", "30 0.16", "31 0.28", "4 0.31", "5 -0.34", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.42", "8 -0.62", "9 0.59" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 8 acceptor", "3 4 5 14 cation", "4 15 18 19 20 hydrophobe", "5 4 5 6 7 14 rings", "6 16 21 23 24 25 28 rings", "6 2 3 10 11 12 13 rings", "6 8 22 26 27 29 30 rings" } } }, count { heavy-atom 31, 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 1 } } }