PC-Compounds ::= { { id { id cid 51361492 }, 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, 63 }, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 34, 35, 36, 36, 37, 37, 38, 39, 39, 39 }, aid2 { 10, 12, 33, 39, 8, 11, 12, 10, 14, 41, 9, 15, 25, 35, 9, 10, 40, 13, 18, 19, 16, 20, 21, 15, 22, 23, 17, 24, 25, 30, 28, 42, 29, 43, 26, 44, 27, 45, 31, 46, 32, 47, 35, 48, 36, 33, 49, 33, 50, 34, 51, 34, 52, 37, 53, 32, 54, 55, 56, 57, 38, 58, 38, 59, 60, 61, 62, 63 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, double, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 10, below 40, 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, 63 }, conformers { { x { { -6349, 10, -4 }, { 19722, 10, -4 }, { -68723, 10, -4 }, { 2196, 10, -4 }, { 602, 10, -4 }, { -17629, 10, -4 }, { 40875, 10, -4 }, { -9365, 10, -4 }, { -19434, 10, -4 }, { -5116, 10, -4 }, { 623, 10, -4 }, { 15152, 10, -4 }, { -32456, 10, -4 }, { 2036, 10, -4 }, { -5913, 10, -4 }, { 24362, 10, -4 }, { 36764, 10, -4 }, { 7738, 10, -4 }, { -7984, 10, -4 }, { -37812, 10, -4 }, { -39288, 10, -4 }, { 12229, 10, -4 }, { -2939, 10, -4 }, { 20278, 10, -4 }, { 44812, 10, -4 }, { -49999, 10, -4 }, { -51475, 10, -4 }, { 6247, 10, -4 }, { -9474, 10, -4 }, { 41188, 10, -4 }, { 14988, 10, -4 }, { 7452, 10, -4 }, { -5683, 10, -3 }, { -2359, 10, -4 }, { 28834, 10, -4 }, { 57131, 10, -4 }, { 53553, 10, -4 }, { 61532, 10, -4 }, { -75171, 10, -4 }, { -13059, 10, -4 }, { 5017, 10, -4 }, { 14574, 10, -4 }, { -13446, 10, -4 }, { -33079, 10, -4 }, { -35261, 10, -4 }, { 18346, 10, -4 }, { -9009, 10, -4 }, { 10805, 10, -4 }, { -54175, 10, -4 }, { -56236, 10, -4 }, { 11809, 10, -4 }, { -16145, 10, -4 }, { 35183, 10, -4 }, { 23009, 10, -4 }, { 9482, 10, -4 }, { -351, 10, -3 }, { 26187, 10, -4 }, { 63567, 10, -4 }, { 56921, 10, -4 }, { 71189, 10, -4 }, { -77932, 10, -4 }, { -6916, 10, -3 }, { -84483, 10, -4 } }, y { { 15343, 10, -4 }, { 8114, 10, -4 }, { -18658, 10, -4 }, { -927, 10, -4 }, { 27411, 10, -4 }, { 17965, 10, -4 }, { -33343, 10, -4 }, { 4926, 10, -4 }, { 876, 10, -3 }, { 16322, 10, -4 }, { -7546, 10, -4 }, { -521, 10, -4 }, { 1529, 10, -4 }, { 30634, 10, -4 }, { 25555, 10, -4 }, { -11611, 10, -4 }, { -9611, 10, -4 }, { -2935, 10, -4 }, { -18447, 10, -4 }, { -3411, 10, -4 }, { -312, 10, -4 }, { 39891, 10, -4 }, { 29533, 10, -4 }, { -24408, 10, -4 }, { -20912, 10, -4 }, { -10194, 10, -4 }, { -7097, 10, -4 }, { -9225, 10, -4 }, { -24739, 10, -4 }, { 3219, 10, -4 }, { 43667, 10, -4 }, { 38383, 10, -4 }, { -12037, 10, -4 }, { -20126, 10, -4 }, { -34843, 10, -4 }, { -1892, 10, -3 }, { 4922, 10, -4 }, { -6164, 10, -4 }, { -20186, 10, -4 }, { -2986, 10, -4 }, { 33835, 10, -4 }, { 5461, 10, -4 }, { -22286, 10, -4 }, { -1814, 10, -4 }, { 3367, 10, -4 }, { 44069, 10, -4 }, { 25835, 10, -4 }, { -26326, 10, -4 }, { -13936, 10, -4 }, { -8197, 10, -4 }, { -5649, 10, -4 }, { -33251, 10, -4 }, { 1212, 10, -3 }, { 5068, 10, -3 }, { 41271, 10, -4 }, { -25032, 10, -4 }, { -45063, 10, -4 }, { -27443, 10, -4 }, { 14845, 10, -4 }, { -493, 10, -3 }, { -10501, 10, -4 }, { -26228, 10, -4 }, { -25669, 10, -4 } }, z { { 34932, 10, -4 }, { 20987, 10, -4 }, { 2708, 10, -4 }, { 7511, 10, -4 }, { 1698, 10, -3 }, { -5689, 10, -4 }, { 4963, 10, -4 }, { 1376, 10, -3 }, { 3217, 10, -4 }, { 22682, 10, -4 }, { -5478, 10, -4 }, { 13508, 10, -4 }, { 3082, 10, -4 }, { 3343, 10, -4 }, { -7055, 10, -4 }, { 1037, 10, -3 }, { 4157, 10, -4 }, { -16555, 10, -4 }, { -6764, 10, -4 }, { 14977, 10, -4 }, { -8938, 10, -4 }, { 4, 10, -2 }, { -20238, 10, -4 }, { 1384, 10, -3 }, { 1605, 10, -4 }, { 1485, 10, -3 }, { -9065, 10, -4 }, { -28916, 10, -4 }, { -19124, 10, -4 }, { 518, 10, -4 }, { -12722, 10, -4 }, { -23091, 10, -4 }, { 2829, 10, -4 }, { -302, 10, -2 }, { 10942, 10, -4 }, { -4567, 10, -4 }, { -5642, 10, -4 }, { -8187, 10, -4 }, { -9929, 10, -4 }, { 20333, 10, -4 }, { 23518, 10, -4 }, { -15728, 10, -4 }, { 181, 10, -3 }, { 24612, 10, -4 }, { -1834, 10, -3 }, { 8377, 10, -4 }, { -2849, 10, -3 }, { 18763, 10, -4 }, { 24158, 10, -4 }, { -18748, 10, -4 }, { -37531, 10, -4 }, { -20112, 10, -4 }, { 2163, 10, -4 }, { -14806, 10, -4 }, { -33358, 10, -4 }, { -3982, 10, -3 }, { 13447, 10, -4 }, { -6672, 10, -4 }, { -8482, 10, -4 }, { -13001, 10, -4 }, { -14235, 10, -4 }, { -16808, 10, -4 }, { -8163, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB6D400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1958821, 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 { 60945, 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 { "10076449 9 17989209252831870826", "11115154 58 17894630310846408813", "11421498 54 18260824852593551114", "11578080 2 15288125898108615141", "11763715 3 17826821164712096958", "12156800 1 15980090432856472450", "12166972 35 18341331171610233971", "12522641 126 18119810467918151087", "131258 38 17628611327310269119", "133893 2 17972914541800275609", "1361 2 18261115239817220464", "13636023 20 16009016268537611771", "13911987 19 17823442507688355870", "14068700 675 18343023289407971129", "14955137 171 17775005743061155947", "15324884 4 17980719884698991025", "15439362 3 18045504372390859453", "1813 80 18342187639348959309", "19319366 153 18413100680849346778", "21583282 1 18045227291175807829", "22121540 332 16445002393316510807", "22907989 373 17980184302355995788", "23559900 14 17822291353410943803", "25019877 29 17060342916160192502", "46194498 28 17895749737931379605", "469060 322 18261119522094956240", "57527293 21 18124330314884387146", "6669772 16 17975143341863501156" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76507, 10, -2 }, { 1177, 10, -2 }, { 465, 10, -2 }, { 256, 10, -2 }, { 1077, 10, -2 }, { 433, 10, -2 }, { 21, 10, -2 }, { -1186, 10, -2 }, { 7, 10, -1 }, { -287, 10, -2 }, { 127, 10, -2 }, { 44, 10, -2 }, { 43, 10, -2 }, { -114, 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 { 1724026, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3933, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 38, 35, 17, 9, 24, 16, 31, 27, 30, 44, 39, 40, 43, 32, 22, 36, 7, 42, 28, 37, 26, 34, 3, 20, 18, 29, 1, 11, 10, 14, 21, 25, 13, 45, 15, 8, 23, 33, 19, 4, 41, 12, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "58", "1 -0.57", "10 0.57", "11 0.12", "12 0.54", "13 0.09", "14 0.12", "15 0.18", "16 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.31", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 -0.15", "35 0.16", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.28", "4 -0.48", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "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 -0.63", "60 0.15", "7 -0.62", "8 0.42", "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 { 64, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "6 11 18 19 28 29 34 rings", "6 13 20 21 26 27 33 rings", "6 14 15 22 23 31 32 rings", "6 17 25 30 36 37 38 rings", "6 7 16 17 24 25 35 rings", "7 5 6 8 9 10 14 15 rings" } } }, count { heavy-atom 39, 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 5 } } }