PC-Compounds ::= { { id { id cid 1208505 }, 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 }, element { s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 13, 12, 18, 21, 24, 29, 23, 9, 11, 12, 10, 11, 22, 23, 41, 10, 30, 31, 32, 33, 13, 14, 15, 34, 16, 17, 19, 35, 20, 36, 19, 20, 37, 38, 23, 39, 40, 24, 25, 26, 27, 42, 28, 43, 28, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 13, ltop 1, lbottom 12, right 14, rtop 15, rbottom 34, parity same, type planar } }, 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 }, conformers { { x { { 50445, 10, -4 }, { 65172, 10, -4 }, { -13107, 10, -4 }, { -64836, 10, -4 }, { -37668, 10, -4 }, { 71961, 10, -4 }, { 76065, 10, -4 }, { -46644, 10, -4 }, { 86079, 10, -4 }, { 89061, 10, -4 }, { 67478, 10, -4 }, { 62969, 10, -4 }, { 49502, 10, -4 }, { 38348, 10, -4 }, { 2481, 10, -3 }, { 20302, 10, -4 }, { 1689, 10, -3 }, { -614, 10, -4 }, { 7495, 10, -4 }, { 4085, 10, -4 }, { -22977, 10, -4 }, { -60513, 10, -4 }, { -36566, 10, -4 }, { -69253, 10, -4 }, { -65061, 10, -4 }, { -82896, 10, -4 }, { -78705, 10, -4 }, { -87623, 10, -4 }, { -64201, 10, -4 }, { 8848, 10, -3 }, { 91109, 10, -4 }, { 96029, 10, -4 }, { 93435, 10, -4 }, { 38747, 10, -4 }, { 26523, 10, -4 }, { 20462, 10, -4 }, { 3887, 10, -4 }, { -1804, 10, -4 }, { -21395, 10, -4 }, { -22977, 10, -4 }, { -43901, 10, -4 }, { -5885, 10, -3 }, { -89905, 10, -4 }, { -824, 10, -2 }, { -98247, 10, -4 }, { -60098, 10, -4 }, { -5766, 10, -3 }, { -74218, 10, -4 } }, y { { 483, 10, -4 }, { -3679, 10, -4 }, { 9775, 10, -4 }, { -23422, 10, -4 }, { 18571, 10, -4 }, { -3465, 10, -4 }, { -2815, 10, -4 }, { -2715, 10, -4 }, { -5559, 10, -4 }, { -5143, 10, -4 }, { -2079, 10, -4 }, { -2691, 10, -4 }, { -338, 10, -4 }, { 941, 10, -4 }, { 3268, 10, -4 }, { 16262, 10, -4 }, { -7593, 10, -4 }, { 763, 10, -3 }, { 18458, 10, -4 }, { -5396, 10, -4 }, { -154, 10, -4 }, { -186, 10, -4 }, { 6484, 10, -4 }, { -10609, 10, -4 }, { 12821, 10, -4 }, { -7958, 10, -4 }, { 15471, 10, -4 }, { 5081, 10, -4 }, { -31442, 10, -4 }, { -152, 10, -2 }, { 2385, 10, -4 }, { 2954, 10, -4 }, { -14585, 10, -4 }, { 295, 10, -4 }, { 24778, 10, -4 }, { -17786, 10, -4 }, { 28627, 10, -4 }, { -14088, 10, -4 }, { -4927, 10, -4 }, { -7632, 10, -4 }, { -12436, 10, -4 }, { 21409, 10, -4 }, { -16, 10, -1 }, { 2562, 10, -3 }, { 7143, 10, -4 }, { -41205, 10, -4 }, { -26874, 10, -4 }, { -32901, 10, -4 } }, z { { -11293, 10, -4 }, { 2405, 10, -3 }, { -7159, 10, -4 }, { 4063, 10, -4 }, { -5681, 10, -4 }, { 1759, 10, -4 }, { -20601, 10, -4 }, { -1268, 10, -4 }, { 1499, 10, -4 }, { -13505, 10, -4 }, { -10996, 10, -4 }, { 12083, 10, -4 }, { 604, 10, -3 }, { 13236, 10, -4 }, { 7863, 10, -4 }, { 6263, 10, -4 }, { 4539, 10, -4 }, { -2211, 10, -4 }, { 1189, 10, -4 }, { -536, 10, -4 }, { -4408, 10, -4 }, { -55, 10, -4 }, { -3867, 10, -4 }, { 2588, 10, -4 }, { -1553, 10, -4 }, { 3765, 10, -4 }, { -378, 10, -4 }, { 228, 10, -3 }, { -7707, 10, -4 }, { 6081, 10, -4 }, { 7093, 10, -4 }, { -15914, 10, -4 }, { -16916, 10, -4 }, { 24088, 10, -4 }, { 8882, 10, -4 }, { 5754, 10, -4 }, { -91, 10, -4 }, { -3309, 10, -4 }, { 535, 10, -3 }, { -12415, 10, -4 }, { -17, 10, -4 }, { -361, 10, -3 }, { 5841, 10, -4 }, { -1529, 10, -4 }, { 3197, 10, -4 }, { -4981, 10, -4 }, { -152, 10, -2 }, { -11872, 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 "001270B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1004042, 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 { 45914, 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 { "10299344 5 17749389256563656337", "10674148 151 18409164433263077666", "11315181 36 16008752399423027721", "11963148 33 18336254695907386474", "12089408 11 17748826297783059920", "12144603 126 17458345196393287509", "13617811 41 18411424986716146644", "13673619 4 18410289220251741736", "14251764 18 17821727230198130249", "14251764 46 17632295666130729997", "14344974 204 17772184465150411231", "14429380 56 15357700816755952646", "15301273 46 17918274238031357960", "15328684 2 17823687573416026689", "15419008 47 17846211133604027664", "15419008 91 18130205117239572273", "15510794 2 17704351086762439958", "15849732 13 17846778507293992325", "15980000 95 17530967973161548821", "16989713 51 18335692872015138327", "1754911 235 16877947139809972742", "18365409 1 15213597735581046690", "18608769 82 18413106173721452679", "19315958 150 16917062296665702018", "20105231 36 18273217495173458207", "21150785 3 17167582687358176956", "21267235 1 18412826884561692977", "21360443 120 16950279594791663235", "21591340 7 12679457578168742509", "21781051 124 18342464768156805462", "21792961 116 17703508792167780640", "23522609 53 17896059688341524461", "246663 6 18343867714575213180", "2747138 104 18131068238356931288", "28498 318 16486975072859510804", "335507 130 17967819340708137741", "397830 11 17630592630368060387", "4017518 198 18059855065846199263", "4325135 7 16877946031507800612", "44802255 64 13407067129502605771", "4625314 4 18410293627093357277", "5028188 123 18410577318109383439", "5219985 9 17821444660226896645", "5470011 282 16153422835673791986", "5969126 39 16009020671295400287", "6201320 215 14835577834660823307", "67123 10 15936413338285965897", "9937071 3 17561366146298134574" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56224, 10, -2 }, { 3308, 10, -2 }, { 177, 10, -2 }, { 128, 10, -2 }, { 417, 10, -2 }, { 81, 10, -2 }, { 14, 10, -2 }, { 856, 10, -2 }, { -253, 10, -2 }, { 467, 10, -2 }, { -18, 10, -2 }, { -341, 10, -2 }, { 13, 10, -2 }, { 68, 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 { 1212183, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3119, 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, 96, 104, 12, 38, 106, 31, 58, 126, 30, 11, 114, 64, 43, 42, 33, 107, 74, 55, 99, 39, 16, 116, 89, 32, 65, 121, 37, 123, 48, 109, 113, 59, 92, 23, 27, 67, 49, 73, 128, 76, 29, 81, 47, 75, 50, 34, 127, 78, 9, 41, 46, 3, 56, 52, 13, 122, 7, 118, 54, 19, 112, 69, 90, 71, 80, 68, 18, 100, 124, 85, 103, 88, 97, 98, 6, 8, 4, 84, 40, 57, 93, 62, 28, 91, 83, 95, 21, 44, 82, 2, 63, 26, 110, 22, 5, 111, 125, 60, 15, 79, 101, 86, 53, 51, 24, 119, 87, 70, 10, 66, 35, 94, 45, 120, 77, 105, 61, 102, 36, 115, 108, 72, 25, 17, 117, 20, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.24", "10 0.25", "11 0.65", "12 0.62", "13 0.12", "14 -0.18", "15 0.03", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.34", "22 0.12", "23 0.57", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.42", "7 -0.7", "8 -0.55", "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 { 74, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 6 11 12 13 rings", "5 6 7 9 10 11 rings", "6 15 16 17 18 19 20 rings", "6 22 24 25 26 27 28 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }