PC-Compounds ::= { { id { id cid 2174323 }, 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 }, element { 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 12, 22, 29, 23, 8, 9, 12, 10, 11, 13, 7, 15, 23, 28, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 16, 17, 15, 38, 39, 18, 20, 40, 21, 41, 19, 24, 23, 25, 22, 42, 22, 43, 26, 44, 27, 45, 27, 46, 47, 48, 49, 50, 51, 52, 53 }, order { double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, double, 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, 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 }, conformers { { x { { 16182, 10, -4 }, { -87469, 10, -4 }, { 72803, 10, -4 }, { -3356, 10, -4 }, { -32131, 10, -4 }, { 395, 10, -2 }, { 52859, 10, -4 }, { -11993, 10, -4 }, { -10085, 10, -4 }, { -24954, 10, -4 }, { -24444, 10, -4 }, { 10502, 10, -4 }, { -45937, 10, -4 }, { 18708, 10, -4 }, { 3351, 10, -3 }, { -52651, 10, -4 }, { -53827, 10, -4 }, { 40381, 10, -4 }, { 53999, 10, -4 }, { -66476, 10, -4 }, { -67653, 10, -4 }, { -73978, 10, -4 }, { 60758, 10, -4 }, { 33816, 10, -4 }, { 61173, 10, -4 }, { 40972, 10, -4 }, { 54624, 10, -4 }, { 58459, 10, -4 }, { -93292, 10, -4 }, { -14153, 10, -4 }, { -666, 10, -3 }, { -9996, 10, -4 }, { -4462, 10, -4 }, { -22718, 10, -4 }, { -3107, 10, -3 }, { -24441, 10, -4 }, { -28919, 10, -4 }, { 15775, 10, -4 }, { 16669, 10, -4 }, { -47099, 10, -4 }, { -49261, 10, -4 }, { -70743, 10, -4 }, { -7345, 10, -3 }, { 23187, 10, -4 }, { 71818, 10, -4 }, { 35883, 10, -4 }, { 60163, 10, -4 }, { 56884, 10, -4 }, { 69164, 10, -4 }, { 53322, 10, -4 }, { -89678, 10, -4 }, { -104077, 10, -4 }, { -91886, 10, -4 } }, y { { -5485, 10, -4 }, { 2289, 10, -4 }, { -6043, 10, -4 }, { -5665, 10, -4 }, { -3452, 10, -4 }, { -17027, 10, -4 }, { -17287, 10, -4 }, { -5465, 10, -4 }, { -5767, 10, -4 }, { 2196, 10, -4 }, { -10953, 10, -4 }, { -5655, 10, -4 }, { -2018, 10, -4 }, { -593, 10, -3 }, { -5647, 10, -4 }, { 9226, 10, -4 }, { -11746, 10, -4 }, { 7336, 10, -4 }, { 707, 10, -3 }, { 10664, 10, -4 }, { -10309, 10, -4 }, { 896, 10, -4 }, { -5911, 10, -4 }, { 19563, 10, -4 }, { 19032, 10, -4 }, { 31493, 10, -4 }, { 31232, 10, -4 }, { -30619, 10, -4 }, { 1398, 10, -3 }, { -15919, 10, -4 }, { -1089, 10, -4 }, { 4576, 10, -4 }, { -11834, 10, -4 }, { 12749, 10, -4 }, { 164, 10, -3 }, { -21583, 10, -4 }, { -9989, 10, -4 }, { 2089, 10, -4 }, { -15396, 10, -4 }, { 17096, 10, -4 }, { -2068, 10, -3 }, { 1962, 10, -3 }, { -17965, 10, -4 }, { 20264, 10, -4 }, { 19064, 10, -4 }, { 41006, 10, -4 }, { 40532, 10, -4 }, { -3616, 10, -3 }, { -30238, 10, -4 }, { -35699, 10, -4 }, { 23092, 10, -4 }, { 13444, 10, -4 }, { 14254, 10, -4 } }, z { { -15926, 10, -4 }, { 353, 10, -3 }, { -3331, 10, -4 }, { -3347, 10, -4 }, { -1105, 10, -4 }, { 3154, 10, -4 }, { 431, 10, -4 }, { -15125, 10, -4 }, { 9662, 10, -4 }, { -12568, 10, -4 }, { 8858, 10, -4 }, { -4981, 10, -4 }, { 47, 10, -4 }, { 768, 10, -3 }, { 4679, 10, -4 }, { -5307, 10, -4 }, { 663, 10, -3 }, { 3638, 10, -4 }, { 853, 10, -4 }, { -4142, 10, -4 }, { 7794, 10, -4 }, { 2407, 10, -4 }, { -879, 10, -4 }, { 5318, 10, -4 }, { -28, 10, -3 }, { 419, 10, -3 }, { 1397, 10, -4 }, { -1058, 10, -4 }, { -2217, 10, -4 }, { -1765, 10, -3 }, { -23632, 10, -4 }, { 13312, 10, -4 }, { 16809, 10, -4 }, { -1059, 10, -3 }, { -21657, 10, -4 }, { 6156, 10, -4 }, { 18825, 10, -4 }, { 14481, 10, -4 }, { 12846, 10, -4 }, { -10365, 10, -4 }, { 10829, 10, -4 }, { -8527, 10, -4 }, { 12877, 10, -4 }, { 7346, 10, -4 }, { -2452, 10, -4 }, { 5455, 10, -4 }, { 516, 10, -4 }, { 8243, 10, -4 }, { -3224, 10, -4 }, { -9273, 10, -4 }, { 2668, 10, -4 }, { -403, 10, -4 }, { -13076, 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 "00212D7300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 103695, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45698, 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 { "10 15 17821726165120314569", "10165383 225 17821451275362339718", "10411042 1 18123189001638215986", "11135609 127 18058440062720653192", "11181472 205 18058741187098389633", "11315181 36 18412829076249885537", "11719270 70 17346599651328127655", "11991303 11 17489300940939640951", "12236239 1 17775002431593657542", "125118 31 18412265026173601633", "12596602 18 18408886252615804379", "12616971 3 17988915691426461790", "12664476 115 18186516605672285988", "12730499 353 18259701216651295322", "12741549 16 17894624843690852900", "13533116 47 18408604751721804354", "13617811 41 15770062734792945297", "14341114 176 18407760347986791092", "14933364 13 18407760339607710121", "15082195 135 12103559857612978258", "15131766 46 18055626471972503220", "15183329 4 14692577632515451989", "15301273 46 17822008697085981767", "15419008 47 17967526861709529181", "15461852 350 18201995552618120943", "15475509 35 16805866409252733282", "1577012 14 17917141801179048957", "15840311 113 18334576850243081661", "16120349 18 18412541016323548813", "18335252 114 18131063840352799429", "19301679 30 18052251792684967138", "19377110 9 13118274841908976916", "20157964 124 18342177773919902066", "20771845 140 14779536908009112976", "20812841 46 18408886217960802889", "21033648 29 18115018740462371832", "21130935 74 18334861632323900979", "21150785 3 8142079858576481447", "22122407 14 18201168731556571304", "221357 26 18409165485783259216", "22224240 67 17894347792065934323", "22956985 138 14203611505982690768", "23081809 10 17775275097582005423", "23559900 14 17894353293417802430", "23576562 1 16772658001214300585", "24771293 8 17677330661608730716", "249057 3 18202002140607582574", "255183 451 17700988647952778734", "2747138 104 17167870764158758913", "3178227 256 18335413553170369786", "397830 11 18189060952977892435", "4073 2 18041846232585359482", "4098825 35 18411135844642180473", "4144715 1 18334866017273733923", "44317340 157 18342171202387856736", "44555599 121 18201165377614491385", "45377200 153 14563112307140043497", "4625314 4 18412822487432716167", "5758199 1 17240483598625536683", "58902169 19 17917984005679933853", "68570916 9 18341610486192242311" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55927, 10, -2 }, { 2589, 10, -2 }, { 252, 10, -2 }, { 1, 10, 0 }, { 3736, 10, -2 }, { 106, 10, -2 }, { 2, 10, -1 }, { 563, 10, -2 }, { -138, 10, -2 }, { -608, 10, -2 }, { -26, 10, -2 }, { 43, 10, -2 }, { -13, 10, -2 }, { 123, 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 { 1207512, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3065, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 113, 114, 74, 59, 140, 33, 123, 57, 76, 95, 117, 133, 44, 105, 4, 55, 72, 127, 103, 43, 81, 41, 115, 51, 27, 31, 130, 9, 137, 53, 21, 132, 118, 39, 67, 30, 104, 85, 108, 49, 50, 87, 116, 80, 102, 17, 98, 121, 124, 73, 138, 40, 125, 37, 3, 134, 97, 19, 89, 61, 88, 84, 60, 79, 139, 2, 64, 63, 135, 141, 111, 46, 20, 77, 71, 122, 54, 129, 92, 126, 128, 58, 120, 48, 70, 90, 16, 83, 26, 35, 23, 109, 101, 66, 6, 52, 65, 62, 119, 131, 107, 13, 25, 14, 47, 112, 86, 8, 78, 106, 93, 24, 99, 29, 42, 18, 136, 56, 91, 82, 38, 32, 75, 96, 100, 94, 11, 15, 7, 12, 68, 5, 22, 36, 69, 10, 110, 34, 45, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.57", "10 0.37", "11 0.37", "12 0.57", "13 0.1", "14 0.12", "15 0.3", "16 -0.15", "17 -0.15", "18 0.09", "19 0.09", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 0.54", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.3", "29 0.28", "3 -0.57", "4 -0.66", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.84", "6 -0.51", "7 -0.3", "8 0.3", "9 0.3" } }, { 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 { 62, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 6 acceptor", "6 13 16 17 20 21 22 rings", "6 18 19 24 25 26 27 rings", "6 4 5 8 9 10 11 rings", "6 6 7 15 18 19 23 rings" } } }, count { heavy-atom 29, 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 } } }