PC-Compounds ::= { { id { id cid 24532541 }, 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 { o, o, o, o, n, n, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 12, 12, 12, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 13, 19, 9, 9, 10, 13, 17, 11, 14, 30, 11, 19, 16, 27, 39, 22, 11, 28, 29, 13, 16, 18, 15, 20, 19, 23, 21, 31, 32, 33, 22, 34, 25, 35, 24, 36, 24, 26, 37, 38, 26, 40, 41, 42, 43, 44 }, order { double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -16557, 10, -4 }, { 46057, 10, -4 }, { -59538, 10, -4 }, { -56111, 10, -4 }, { -378, 10, -3 }, { 15797, 10, -4 }, { 23439, 10, -4 }, { -6411, 10, -4 }, { -52803, 10, -4 }, { -279, 10, -4 }, { 13987, 10, -4 }, { -21908, 10, -4 }, { -14112, 10, -4 }, { 28783, 10, -4 }, { 39582, 10, -4 }, { -18041, 10, -4 }, { 4208, 10, -4 }, { -33426, 10, -4 }, { 36641, 10, -4 }, { 31274, 10, -4 }, { -25693, 10, -4 }, { -41078, 10, -4 }, { 52735, 10, -4 }, { -37211, 10, -4 }, { 44402, 10, -4 }, { 55097, 10, -4 }, { -5054, 10, -4 }, { -6641, 10, -4 }, { -959, 10, -4 }, { 8027, 10, -4 }, { 13501, 10, -4 }, { -12, 10, -2 }, { 6294, 10, -4 }, { -36239, 10, -4 }, { 23041, 10, -4 }, { -22915, 10, -4 }, { 61198, 10, -4 }, { -42915, 10, -4 }, { -278, 10, -4 }, { 46296, 10, -4 }, { 65294, 10, -4 }, { -13603, 10, -4 }, { 3926, 10, -4 }, { -3889, 10, -4 } }, y { { 14637, 10, -4 }, { 23609, 10, -4 }, { -8015, 10, -4 }, { 12722, 10, -4 }, { 18588, 10, -4 }, { -2524, 10, -4 }, { 19933, 10, -4 }, { -15644, 10, -4 }, { 62, 10, -3 }, { 15933, 10, -4 }, { 11042, 10, -4 }, { 2002, 10, -4 }, { 12109, 10, -4 }, { -7636, 10, -4 }, { 1246, 10, -4 }, { -114, 10, -2 }, { 28772, 10, -4 }, { 5986, 10, -4 }, { 15787, 10, -4 }, { -21318, 10, -4 }, { -20817, 10, -4 }, { -3431, 10, -4 }, { -346, 10, -3 }, { -16834, 10, -4 }, { -26047, 10, -4 }, { -17142, 10, -4 }, { -28716, 10, -4 }, { 8481, 10, -4 }, { 25223, 10, -4 }, { -8987, 10, -4 }, { 24233, 10, -4 }, { 3263, 10, -3 }, { 3714, 10, -3 }, { 16494, 10, -4 }, { -28372, 10, -4 }, { -31311, 10, -4 }, { 3306, 10, -4 }, { -24439, 10, -4 }, { -84, 10, -2 }, { -36692, 10, -4 }, { -20876, 10, -4 }, { -31288, 10, -4 }, { -29114, 10, -4 }, { -36329, 10, -4 } }, z { { 26683, 10, -4 }, { -7301, 10, -4 }, { -18948, 10, -4 }, { -12609, 10, -4 }, { 7405, 10, -4 }, { -4418, 10, -4 }, { -6738, 10, -4 }, { 14454, 10, -4 }, { -12822, 10, -4 }, { -6158, 10, -4 }, { -5748, 10, -4 }, { 7752, 10, -4 }, { 14868, 10, -4 }, { -4027, 10, -4 }, { -5005, 10, -4 }, { 7655, 10, -4 }, { 14439, 10, -4 }, { 968, 10, -4 }, { -6434, 10, -4 }, { -2674, 10, -4 }, { 775, 10, -4 }, { -5911, 10, -4 }, { -4649, 10, -4 }, { -6008, 10, -4 }, { -2316, 10, -4 }, { -3302, 10, -4 }, { 20067, 10, -4 }, { -10961, 10, -4 }, { -11918, 10, -4 }, { -382, 10, -3 }, { 1799, 10, -3 }, { 23128, 10, -4 }, { 7711, 10, -4 }, { 1184, 10, -4 }, { -1886, 10, -4 }, { 414, 10, -4 }, { -5398, 10, -4 }, { -1128, 10, -3 }, { 18027, 10, -4 }, { -1263, 10, -4 }, { -3017, 10, -4 }, { 26408, 10, -4 }, { 26318, 10, -4 }, { 1229, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0176563D00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1038111, 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 { 61038, 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 { "10366900 7 18272662259645646352", "10447042 23 18273493498604141132", "10764073 3 17755061654817207755", "107951 10 16008753502538351867", "11135926 11 18265350558792250996", "11578080 2 12830643794642775334", "12035759 4 18264483993125853491", "12553582 1 18119839978732971070", "12633257 1 18197519345685476632", "12788726 201 18337107843999531616", "13533116 47 18343865524136753832", "14251757 17 18041828515881569661", "14931854 50 18261680268598337830", "15163728 17 14563360719832762607", "151778 21 11025789916660850848", "15183329 4 18335132064896872021", "15238133 3 14201391699068902804", "15420108 30 17116359464061272936", "16992727 255 18056477241329175073", "17349148 13 18201165377197174724", "1813 80 14476962306801982515", "18222031 100 16917354765830834332", "192875 21 18272653432786037954", "200 152 18273216395582117756", "20511986 3 18271231772867677540", "20626108 58 15984252080315106989", "20775438 99 16978951778505582887", "21033648 29 17240489129868193198", "22393880 68 18040427802640407091", "23559900 14 18338233872908639872", "255183 313 17698744514265554177", "3004659 81 18334572430394432854", "3187 122 13542474128507565339", "339767 52 18411413999678106562", "3633792 109 18408881806713041309", "3729539 64 18334010558552013107", "4015057 19 18410293644152244985", "4098825 35 18187651348963860853", "439807 62 18200304555090125695", "46194498 28 17460881941073738205", "463206 1 17987793145953101999", "5283173 99 18335133138127512749", "57527295 17 18058444473588093053", "57527585 103 17973482920281272571", "6669772 16 17699549644259286673", "9709674 26 18189344626703597106" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50727, 10, -2 }, { 1187, 10, -2 }, { 313, 10, -2 }, { 16, 10, -1 }, { 94, 10, -2 }, { 12, 10, -2 }, { 76, 10, -2 }, { 312, 10, -2 }, { -701, 10, -2 }, { -193, 10, -2 }, { 95, 10, -2 }, { 189, 10, -2 }, { -16, 10, -2 }, { -47, 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 { 1102371, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2764, 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 { 4, 122, 44, 173, 183, 198, 179, 195, 148, 49, 36, 120, 159, 180, 133, 164, 124, 41, 87, 202, 37, 77, 99, 20, 150, 96, 135, 52, 39, 165, 103, 45, 134, 155, 33, 149, 17, 18, 174, 85, 197, 170, 63, 185, 191, 163, 177, 111, 186, 71, 74, 157, 168, 104, 154, 106, 113, 153, 56, 54, 166, 203, 131, 143, 152, 121, 171, 105, 102, 67, 181, 130, 97, 187, 138, 2, 75, 188, 108, 176, 109, 160, 161, 1, 184, 3, 81, 59, 199, 132, 73, 90, 144, 128, 193, 101, 25, 35, 30, 169, 62, 80, 9, 43, 21, 95, 139, 53, 172, 182, 57, 196, 89, 115, 146, 175, 141, 93, 98, 64, 70, 8, 126, 110, 68, 162, 125, 91, 27, 7, 94, 60, 69, 100, 194, 48, 147, 190, 112, 23, 136, 114, 51, 123, 140, 117, 151, 34, 72, 83, 118, 26, 200, 14, 167, 84, 145, 28, 46, 31, 40, 42, 10, 189, 158, 32, 19, 24, 201, 16, 192, 88, 65, 55, 29, 5, 92, 47, 78, 142, 76, 178, 127, 82, 13, 86, 6, 137, 116, 50, 156, 129, 119, 38, 61, 66, 79, 107, 15, 22, 11, 58, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.57", "10 0.36", "11 0.44", "12 0.09", "13 0.54", "14 0.1", "15 0.09", "16 0.1", "17 0.3", "18 -0.15", "19 0.69", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.13", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.37", "3 -0.52", "30 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.52", "40 0.15", "41 0.15", "5 -0.66", "6 -0.55", "7 -0.66", "8 -0.87", "9 0.91" } }, { 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 { 6, 10, 0 } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 6 donor", "1 7 donor", "1 8 cation", "1 8 donor", "6 12 16 18 21 22 24 rings", "6 14 15 20 23 25 26 rings", "6 6 7 11 14 15 19 rings" } } }, count { heavy-atom 27, 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 6 } } }