PC-Compounds ::= { { id { id cid 52269649 }, 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 }, element { o, o, o, 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, h, h, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 14, 23, 11, 15, 6, 11, 34, 8, 15, 42, 7, 12, 30, 9, 31, 32, 10, 11, 33, 14, 35, 36, 13, 37, 38, 39, 40, 41, 16, 17, 18, 19, 20, 43, 21, 44, 22, 45, 25, 26, 24, 46, 24, 47, 23, 48, 49, 50, 27, 51, 28, 52, 29, 53, 29, 54, 55 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 12, bottom 7, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 11, bottom 10, below 33, parity counterclockwise, 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 }, conformers { { x { { 37336, 10, -4 }, { 11846, 10, -4 }, { -1618, 10, -4 }, { 11526, 10, -4 }, { -9884, 10, -4 }, { 24692, 10, -4 }, { 33636, 10, -4 }, { -8082, 10, -4 }, { 35248, 10, -4 }, { -18167, 10, -4 }, { 6156, 10, -4 }, { 23521, 10, -4 }, { -31748, 10, -4 }, { 41711, 10, -4 }, { -6445, 10, -4 }, { -41385, 10, -4 }, { -34663, 10, -4 }, { 51471, 10, -4 }, { -8677, 10, -4 }, { -53938, 10, -4 }, { -47215, 10, -4 }, { 53201, 10, -4 }, { 44376, 10, -4 }, { -56853, 10, -4 }, { -911, 10, -4 }, { -18553, 10, -4 }, { -302, 10, -3 }, { -20664, 10, -4 }, { -12897, 10, -4 }, { 29289, 10, -4 }, { 4352, 10, -3 }, { 29401, 10, -4 }, { -9086, 10, -4 }, { 5966, 10, -4 }, { 41491, 10, -4 }, { 2551, 10, -3 }, { -19177, 10, -4 }, { -14477, 10, -4 }, { 17352, 10, -4 }, { 33371, 10, -4 }, { 18838, 10, -4 }, { -12691, 10, -4 }, { -3924, 10, -3 }, { -27229, 10, -4 }, { 56724, 10, -4 }, { -61441, 10, -4 }, { -49484, 10, -4 }, { 60024, 10, -4 }, { 42013, 10, -4 }, { -66625, 10, -4 }, { 6865, 10, -4 }, { -25019, 10, -4 }, { 3031, 10, -4 }, { -28401, 10, -4 }, { -1455, 10, -3 } }, y { { 8857, 10, -4 }, { -6854, 10, -4 }, { 10507, 10, -4 }, { -23473, 10, -4 }, { 4602, 10, -4 }, { -28866, 10, -4 }, { -27851, 10, -4 }, { -9626, 10, -4 }, { -13613, 10, -4 }, { -17605, 10, -4 }, { -12833, 10, -4 }, { -43361, 10, -4 }, { -18475, 10, -4 }, { -4001, 10, -4 }, { 13605, 10, -4 }, { -8738, 10, -4 }, { -29019, 10, -4 }, { -5437, 10, -4 }, { 27956, 10, -4 }, { -9545, 10, -4 }, { -29827, 10, -4 }, { 736, 10, -3 }, { 15704, 10, -4 }, { -2009, 10, -3 }, { 37739, 10, -4 }, { 31646, 10, -4 }, { 51214, 10, -4 }, { 45121, 10, -4 }, { 54904, 10, -4 }, { -23233, 10, -4 }, { -32042, 10, -4 }, { -3407, 10, -3 }, { -12134, 10, -4 }, { -27889, 10, -4 }, { -14026, 10, -4 }, { -9662, 10, -4 }, { -13307, 10, -4 }, { -27823, 10, -4 }, { -44068, 10, -4 }, { -47554, 10, -4 }, { -49621, 10, -4 }, { 7988, 10, -4 }, { -474, 10, -4 }, { -36652, 10, -4 }, { -14533, 10, -4 }, { -1962, 10, -4 }, { -38034, 10, -4 }, { 10153, 10, -4 }, { 26208, 10, -4 }, { -20718, 10, -4 }, { 3506, 10, -3 }, { 24371, 10, -4 }, { 58832, 10, -4 }, { 48005, 10, -4 }, { 65397, 10, -4 } }, z { { -6268, 10, -4 }, { 16243, 10, -4 }, { -16695, 10, -4 }, { 25, 10, -4 }, { 4154, 10, -4 }, { 255, 10, -3 }, { -9916, 10, -4 }, { 2728, 10, -4 }, { -15451, 10, -4 }, { 11074, 10, -4 }, { 7137, 10, -4 }, { 7169, 10, -4 }, { 4549, 10, -4 }, { -5797, 10, -4 }, { -5835, 10, -4 }, { 7172, 10, -4 }, { -4103, 10, -4 }, { 379, 10, -3 }, { -2712, 10, -4 }, { 1143, 10, -4 }, { -10132, 10, -4 }, { 9584, 10, -4 }, { 3123, 10, -4 }, { -7509, 10, -4 }, { -892, 10, -3 }, { 6419, 10, -4 }, { -5997, 10, -4 }, { 9343, 10, -4 }, { 3135, 10, -4 }, { 10743, 10, -4 }, { -7635, 10, -4 }, { -17915, 10, -4 }, { -7911, 10, -4 }, { -7242, 10, -4 }, { -24461, 10, -4 }, { -18579, 10, -4 }, { 21133, 10, -4 }, { 12711, 10, -4 }, { 16197, 10, -4 }, { 9463, 10, -4 }, { -509, 10, -4 }, { 13298, 10, -4 }, { 13896, 10, -4 }, { -6245, 10, -4 }, { 6325, 10, -4 }, { 3184, 10, -4 }, { -16875, 10, -4 }, { 17481, 10, -4 }, { 3994, 10, -4 }, { -12206, 10, -4 }, { -16026, 10, -4 }, { 11236, 10, -4 }, { -10823, 10, -4 }, { 16399, 10, -4 }, { 5401, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031D925100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 577495, 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 { "10930396 42 17980731026329220792", "11646440 116 18261967344027591267", "12788726 201 18261948553466400731", "13004483 165 18337951182566986635", "1361 2 18122905605882059704", "13692114 37 17762327025584417525", "13911987 19 18044388338076279822", "14178342 30 18263081029474536260", "144659 178 18053383489804946945", "14725015 67 18340475764702012320", "14955137 171 18191883412105904379", "15439362 3 17689147238090941317", "15664445 248 18267022932735395906", "15961568 22 18339927116614899468", "22223350 30 17617919354298674122", "23558518 356 18117845391056393090", "23559900 14 18052245483055768787", "24771293 8 18128535066635174816", "24771750 20 17685504538924732453", "4353968 344 18340772555785646054", "463206 1 18265055923524250383", "469060 322 18410580595365096608", "5265222 85 16240417630204638452", "532947 4 17906456880324554361", "6004065 56 18051406563534959015", "6443956 14 18264773340339988589", "653340 110 18339641123184906786", "6913067 236 18271236210007283450", "7399639 24 18201144547302296984", "9777508 108 18123191199516350092" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56924, 10, -2 }, { 1065, 10, -2 }, { 743, 10, -2 }, { 122, 10, -2 }, { 74, 10, -2 }, { 1049, 10, -2 }, { -12, 10, -2 }, { -893, 10, -2 }, { -61, 10, -2 }, { -379, 10, -2 }, { -7, 10, -2 }, { 27, 10, -2 }, { -14, 10, -2 }, { -66, 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 { 1203387, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3177, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 103, 136, 75, 12, 109, 110, 54, 55, 143, 107, 130, 33, 63, 86, 62, 40, 91, 60, 93, 134, 104, 69, 15, 98, 141, 37, 21, 13, 31, 78, 95, 24, 32, 80, 125, 11, 67, 3, 20, 126, 74, 28, 52, 58, 66, 115, 9, 46, 123, 16, 45, 128, 117, 48, 43, 87, 77, 108, 94, 39, 47, 70, 113, 53, 41, 137, 44, 106, 57, 50, 133, 97, 83, 14, 10, 38, 61, 6, 56, 36, 124, 131, 129, 81, 42, 138, 65, 85, 102, 17, 18, 5, 30, 8, 105, 96, 135, 116, 73, 23, 99, 120, 140, 26, 90, 71, 122, 72, 19, 79, 88, 22, 119, 121, 112, 2, 89, 84, 127, 51, 132, 142, 35, 59, 111, 144, 92, 27, 34, 25, 101, 139, 4, 82, 100, 7, 68, 118, 76, 114, 49, 29, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.28", "10 0.14", "11 0.57", "13 -0.14", "14 -0.04", "15 0.54", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.01", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "34 0.37", "4 -0.73", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 0.3", "8 0.36", "9 0.18" } }, { 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 { 11, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 1 14 18 22 23 rings", "6 13 16 17 20 21 24 rings", "6 19 25 26 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }