PC-Compounds ::= { { id { id cid 8353447 }, 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 { s, o, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 29, 29, 29 }, aid2 { 24, 28, 20, 11, 12, 13, 18, 20, 42, 6, 21, 28, 8, 8, 28, 10, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 14, 15, 16, 38, 17, 39, 18, 40, 18, 41, 22, 23, 27, 24, 23, 25, 26, 29, 43, 46, 47, 26, 44, 45, 48, 49, 50, 51, 52, 53 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, 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 { { 42053, 10, -4 }, { 13172, 10, -4 }, { -45298, 10, -4 }, { 7638, 10, -4 }, { 3476, 10, -3 }, { 37741, 10, -4 }, { 50698, 10, -4 }, { 47492, 10, -4 }, { -67302, 10, -4 }, { -65642, 10, -4 }, { -52912, 10, -4 }, { -53295, 10, -4 }, { -32182, 10, -4 }, { -25355, 10, -4 }, { -25736, 10, -4 }, { -12082, 10, -4 }, { -12463, 10, -4 }, { -5637, 10, -4 }, { 3975, 10, -4 }, { 16057, 10, -4 }, { 24804, 10, -4 }, { 4857, 10, -4 }, { 13948, 10, -4 }, { 29872, 10, -4 }, { 25685, 10, -4 }, { 15712, 10, -4 }, { -7562, 10, -4 }, { 42697, 10, -4 }, { -5695, 10, -4 }, { -73362, 10, -4 }, { -7205, 10, -3 }, { -74432, 10, -4 }, { -63694, 10, -4 }, { -52308, 10, -4 }, { -495, 10, -2 }, { -48198, 10, -4 }, { -56099, 10, -4 }, { -29961, 10, -4 }, { -3069, 10, -3 }, { -7452, 10, -4 }, { -7562, 10, -4 }, { 11587, 10, -4 }, { 13081, 10, -4 }, { 34396, 10, -4 }, { 16689, 10, -4 }, { 31702, 10, -4 }, { 30787, 10, -4 }, { -6736, 10, -4 }, { -1697, 10, -3 }, { -8029, 10, -4 }, { -3513, 10, -4 }, { -6407, 10, -4 }, { -15412, 10, -4 } }, y { { 11334, 10, -4 }, { 13624, 10, -4 }, { 435, 10, -3 }, { 20496, 10, -4 }, { -3902, 10, -4 }, { -5729, 10, -4 }, { 10184, 10, -4 }, { 2917, 10, -4 }, { -2048, 10, -4 }, { -2195, 10, -4 }, { -2585, 10, -4 }, { 6511, 10, -4 }, { 8349, 10, -4 }, { 5833, 10, -4 }, { 14911, 10, -4 }, { 9879, 10, -4 }, { 18959, 10, -4 }, { 16443, 10, -4 }, { -23589, 10, -4 }, { 18867, 10, -4 }, { -11411, 10, -4 }, { -26478, 10, -4 }, { -16054, 10, -4 }, { 24624, 10, -4 }, { -14301, 10, -4 }, { -21834, 10, -4 }, { -28442, 10, -4 }, { 5806, 10, -4 }, { -34522, 10, -4 }, { -1036, 10, -3 }, { 733, 10, -3 }, { 1579, 10, -4 }, { -12428, 10, -4 }, { 2323, 10, -4 }, { -12961, 10, -4 }, { 334, 10, -3 }, { 17074, 10, -4 }, { 664, 10, -4 }, { 1714, 10, -3 }, { 7527, 10, -4 }, { 24075, 10, -4 }, { 25154, 10, -4 }, { -13768, 10, -4 }, { -1227, 10, -3 }, { -24241, 10, -4 }, { 32053, 10, -4 }, { 29719, 10, -4 }, { -25342, 10, -4 }, { -24355, 10, -4 }, { -39379, 10, -4 }, { -35841, 10, -4 }, { -44514, 10, -4 }, { -29524, 10, -4 } }, z { { 13175, 10, -4 }, { 24646, 10, -4 }, { -2828, 10, -4 }, { 2822, 10, -4 }, { -8823, 10, -4 }, { -21762, 10, -4 }, { -13048, 10, -4 }, { -24291, 10, -4 }, { 2455, 10, -4 }, { -12641, 10, -4 }, { 7533, 10, -4 }, { -1486, 10, -3 }, { -1427, 10, -4 }, { 10474, 10, -4 }, { -11914, 10, -4 }, { 11888, 10, -4 }, { -10497, 10, -4 }, { 1404, 10, -4 }, { -3895, 10, -4 }, { 13918, 10, -4 }, { -266, 10, -3 }, { 9723, 10, -4 }, { -10086, 10, -4 }, { 11654, 10, -4 }, { 10958, 10, -4 }, { 1715, 10, -3 }, { -12043, 10, -4 }, { -36, 10, -2 }, { 16577, 10, -4 }, { 6163, 10, -4 }, { 5588, 10, -4 }, { -1794, 10, -3 }, { -16074, 10, -4 }, { 17304, 10, -4 }, { 8424, 10, -4 }, { -24019, 10, -4 }, { -15692, 10, -4 }, { 18839, 10, -4 }, { -21314, 10, -4 }, { 21368, 10, -4 }, { -18742, 10, -4 }, { -5317, 10, -4 }, { -20686, 10, -4 }, { 17043, 10, -4 }, { 27704, 10, -4 }, { 19486, 10, -4 }, { 2018, 10, -4 }, { -22518, 10, -4 }, { -8211, 10, -4 }, { -11941, 10, -4 }, { 27233, 10, -4 }, { 12162, 10, -4 }, { 15874, 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 "007F76A700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 957159, 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 { 40597, 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 { "10316853 100 18262236733156124491", "10816530 23 16627126697394622416", "11961588 58 18114753728016061684", "12166972 35 17971184833989776898", "12596602 18 16917066690079817793", "13149001 5 18272379719422048640", "13402501 40 18410013264581598691", "1361 2 17346601893310956052", "13617811 41 18040710386225297429", "14114211 68 18189071857536191454", "144659 39 15647352835372070201", "14787075 74 18411424985987938375", "14840074 17 18412826881062778567", "15001296 14 17916850444257900669", "15721738 202 17203334416379994907", "173720 79 17968089837622040490", "17492 54 18337122214970445190", "19319366 153 18260258633827626330", "20511986 3 15285637754681103709", "20567600 347 18187075127102715338", "20691752 17 18117254021341122063", "20775438 99 17559936866068418358", "21197605 99 18124309678226412955", "21344244 181 17988937668780020622", "22393880 68 18269553840851560765", "23559900 14 17534610526418797939", "238 59 18412260597523768752", "3052486 1 18042402611296502050", "338550 245 18193551401357100853", "404807 78 17532387537594485923", "4340502 62 18129651019207972609", "437795 51 18200883971551890195", "469060 322 17604692504368165415", "484989 97 18261686934023759666", "508706 21 18118404179782987051", "53794403 172 18195528327069160324", "57359948 33 17314772033337335269", "59755656 215 18335693945683244809", "6669772 16 18341037606421801002" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5649, 10, -1 }, { 1205, 10, -2 }, { 321, 10, -2 }, { 204, 10, -2 }, { 1656, 10, -2 }, { 223, 10, -2 }, { -23, 10, -2 }, { -324, 10, -2 }, { -438, 10, -2 }, { -148, 10, -2 }, { 103, 10, -2 }, { -171, 10, -2 }, { 7, 10, -2 }, { 71, 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 { 1202522, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3176, 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 { 2, 24, 124, 20, 87, 89, 126, 118, 95, 146, 122, 121, 108, 44, 83, 32, 86, 29, 1, 47, 57, 73, 133, 17, 55, 4, 90, 67, 50, 143, 71, 72, 53, 46, 82, 60, 92, 54, 68, 33, 142, 136, 111, 74, 30, 114, 134, 79, 8, 13, 56, 94, 27, 63, 64, 127, 42, 70, 99, 48, 117, 120, 5, 25, 144, 35, 109, 61, 88, 145, 43, 28, 113, 147, 59, 130, 58, 10, 26, 131, 7, 16, 97, 45, 18, 129, 101, 76, 119, 38, 137, 40, 103, 36, 125, 91, 139, 9, 104, 93, 96, 21, 66, 78, 112, 6, 105, 39, 85, 34, 65, 106, 51, 3, 138, 19, 31, 128, 140, 12, 69, 135, 77, 75, 115, 98, 81, 14, 123, 15, 62, 22, 37, 110, 100, 23, 132, 116, 141, 52, 102, 80, 11, 41, 49, 84, 107 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.29", "11 0.37", "12 0.37", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.14", "2 -0.57", "20 0.57", "21 -0.02", "22 -0.14", "23 -0.15", "24 0.29", "25 -0.15", "26 -0.15", "27 0.14", "28 0.24", "29 0.14", "3 -0.84", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "5 0.59", "6 -0.42", "7 -0.34" } }, { 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 { 8, 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 { "8", "1 2 acceptor", "1 3 cation", "1 4 donor", "3 5 7 28 cation", "5 3 9 10 11 12 rings", "5 5 6 7 8 28 rings", "6 13 14 15 16 17 18 rings", "6 19 21 22 23 25 26 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 2 } } }