PC-Compounds ::= { { id { id cid 60242899 }, 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, 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, c, 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, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 25, 25, 26, 26, 26, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 24, 27, 20, 22, 23, 28, 29, 28, 9, 11, 13, 23, 24, 45, 24, 25, 10, 14, 31, 12, 32, 33, 12, 15, 16, 17, 34, 35, 36, 37, 38, 18, 39, 19, 40, 20, 21, 19, 41, 42, 23, 22, 43, 44, 26, 27, 28, 46, 47, 48, 30, 49, 50, 51, 52, 53 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 14, below 31, 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 }, conformers { { x { { 23848, 10, -4 }, { -25075, 10, -4 }, { -7168, 10, -4 }, { 58321, 10, -4 }, { 44581, 10, -4 }, { -30534, 10, -4 }, { 59, 10, -3 }, { 21464, 10, -4 }, { -31785, 10, -4 }, { -22698, 10, -4 }, { -25078, 10, -4 }, { -20509, 10, -4 }, { -37172, 10, -4 }, { -46342, 10, -4 }, { -23697, 10, -4 }, { -14539, 10, -4 }, { -35054, 10, -4 }, { -17767, 10, -4 }, { -13223, 10, -4 }, { -23048, 10, -4 }, { -45102, 10, -4 }, { -3852, 10, -3 }, { -9606, 10, -4 }, { 14661, 10, -4 }, { 34954, 10, -4 }, { 44572, 10, -4 }, { 38195, 10, -4 }, { 48935, 10, -4 }, { 63281, 10, -4 }, { 73515, 10, -4 }, { -28275, 10, -4 }, { -27367, 10, -4 }, { -13107, 10, -4 }, { -47875, 10, -4 }, { -33296, 10, -4 }, { -50425, 10, -4 }, { -52707, 10, -4 }, { -47168, 10, -4 }, { -27117, 10, -4 }, { -10946, 10, -4 }, { -16646, 10, -4 }, { -8605, 10, -4 }, { -55809, 10, -4 }, { -41783, 10, -4 }, { -2342, 10, -4 }, { 40092, 10, -4 }, { 53562, 10, -4 }, { 47968, 10, -4 }, { 67946, 10, -4 }, { 54985, 10, -4 }, { 77523, 10, -4 }, { 8179, 10, -3 }, { 69043, 10, -4 } }, y { { -3881, 10, -3 }, { -33921, 10, -4 }, { -5422, 10, -4 }, { 1105, 10, -3 }, { 1267, 10, -4 }, { 8646, 10, -4 }, { -26435, 10, -4 }, { -14436, 10, -4 }, { 8816, 10, -4 }, { 20406, 10, -4 }, { 20701, 10, -4 }, { 28156, 10, -4 }, { -789, 10, -4 }, { 11037, 10, -4 }, { 25767, 10, -4 }, { 40558, 10, -4 }, { -14832, 10, -4 }, { 38318, 10, -4 }, { 45665, 10, -4 }, { -21292, 10, -4 }, { -24088, 10, -4 }, { -35543, 10, -4 }, { -1707, 10, -3 }, { -25027, 10, -4 }, { -17325, 10, -4 }, { -6803, 10, -4 }, { -30034, 10, -4 }, { 211, 10, -3 }, { 20077, 10, -4 }, { 29255, 10, -4 }, { -561, 10, -4 }, { 26438, 10, -4 }, { 16496, 10, -4 }, { 1515, 10, -4 }, { -356, 10, -4 }, { 20228, 10, -4 }, { 2745, 10, -4 }, { 11775, 10, -4 }, { 20289, 10, -4 }, { 46159, 10, -4 }, { 42421, 10, -4 }, { 55379, 10, -4 }, { -22629, 10, -4 }, { -45198, 10, -4 }, { -3562, 10, -3 }, { -364, 10, -4 }, { -11401, 10, -4 }, { -3447, 10, -3 }, { 14373, 10, -4 }, { 25999, 10, -4 }, { 36305, 10, -4 }, { 23463, 10, -4 }, { 34896, 10, -4 } }, z { { -2543, 10, -4 }, { -2581, 10, -4 }, { 8104, 10, -4 }, { 169, 10, -3 }, { -14043, 10, -4 }, { 171, 10, -4 }, { 1113, 10, -4 }, { 5732, 10, -4 }, { -14437, 10, -4 }, { -19362, 10, -4 }, { 4187, 10, -4 }, { -6747, 10, -4 }, { 8783, 10, -4 }, { -18584, 10, -4 }, { 17016, 10, -4 }, { -5223, 10, -4 }, { 3843, 10, -4 }, { 18729, 10, -4 }, { 7682, 10, -4 }, { 2009, 10, -4 }, { 145, 10, -4 }, { -3689, 10, -4 }, { 4061, 10, -4 }, { 1942, 10, -4 }, { 5077, 10, -4 }, { 8907, 10, -4 }, { 812, 10, -4 }, { -2639, 10, -4 }, { -8248, 10, -4 }, { -1907, 10, -4 }, { -189, 10, -2 }, { -27204, 10, -4 }, { -22934, 10, -4 }, { 935, 10, -3 }, { 19032, 10, -4 }, { -14236, 10, -4 }, { -15341, 10, -4 }, { -29478, 10, -4 }, { 25732, 10, -4 }, { -13785, 10, -4 }, { 2873, 10, -3 }, { 9212, 10, -4 }, { 239, 10, -4 }, { -7269, 10, -4 }, { -2142, 10, -4 }, { 16567, 10, -4 }, { 13185, 10, -4 }, { -471, 10, -4 }, { -16358, 10, -4 }, { -12268, 10, -4 }, { -9243, 10, -4 }, { 2321, 10, -4 }, { 6344, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03973BD300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 617142, 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 { 45761, 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 { "10670039 82 18335995237638981798", "10951579 204 18266763384728119820", "11059048 146 18053674568518441956", "12788726 201 18334568049438724827", "13627167 48 18263664930251852892", "14251764 38 18194962946559180118", "14363568 33 17904771320794218635", "14394314 77 18338525235063544401", "14674994 50 14529807326730130177", "14790565 3 17907581329123619657", "15347590 135 17751085914701690354", "15575132 122 18335138752113615342", "15961568 22 18338802337589370550", "16992787 43 18410005512952100373", "16994733 274 15794538779595198621", "17899979 19 18118684550651785479", "19611394 137 17609787756983879002", "20764821 26 18339635771671980576", "21049683 271 17975133450965398007", "21623110 236 18335423405028677101", "21716022 299 16262051574127524407", "21795232 40 18042390477850725228", "22907989 373 18341601569708182203", "22956985 138 16745103324303467819", "23559900 14 18127403446085945770", "4487111 67 18411135849137835024", "469060 322 18337123365715732617", "4756261 7 18125754252038060865", "50150288 127 16915961585740511184", "6036956 94 18335141981360096005", "6371009 1 17905586835919770195", "6608658 132 18269832193687955142" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58282, 10, -2 }, { 1313, 10, -2 }, { 664, 10, -2 }, { 14, 10, -1 }, { 263, 10, -1 }, { 193, 10, -2 }, { -19, 10, -2 }, { 481, 10, -2 }, { -274, 10, -2 }, { -165, 10, -2 }, { 8, 10, -1 }, { -122, 10, -2 }, { 129, 10, -2 }, { -93, 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 { 124442, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3272, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 87, 137, 151, 76, 130, 69, 97, 68, 138, 119, 61, 162, 46, 8, 148, 110, 56, 146, 41, 99, 73, 98, 80, 4, 26, 53, 104, 44, 120, 55, 161, 39, 121, 163, 156, 63, 92, 164, 142, 113, 10, 35, 37, 165, 25, 62, 154, 116, 166, 168, 27, 21, 90, 82, 36, 43, 86, 101, 18, 7, 152, 45, 109, 128, 52, 159, 67, 118, 147, 89, 158, 71, 153, 117, 114, 50, 145, 129, 70, 123, 54, 2, 31, 59, 48, 58, 66, 40, 88, 34, 103, 136, 144, 111, 122, 131, 83, 6, 127, 51, 141, 107, 30, 74, 160, 155, 115, 157, 13, 15, 49, 132, 139, 85, 65, 33, 57, 94, 93, 38, 11, 167, 126, 124, 84, 95, 19, 125, 106, 79, 64, 23, 91, 81, 133, 140, 17, 100, 112, 29, 96, 28, 42, 9, 134, 143, 5, 47, 135, 60, 3, 72, 16, 24, 20, 75, 22, 32, 149, 150, 108, 78, 102, 105, 14, 77, 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 -0.08", "10 0.14", "11 0.1", "12 -0.14", "13 0.55", "15 -0.15", "16 -0.15", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.28", "20 0.05", "21 -0.15", "22 -0.01", "23 0.71", "24 0.44", "25 0.05", "26 0.24", "27 -0.11", "28 0.66", "29 0.28", "3 -0.57", "39 0.15", "4 -0.43", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "48 0.15", "5 -0.57", "6 -0.84", "7 -0.49", "8 -0.57", "9 0.37" } }, { 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 { 96, 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 5 acceptor", "1 6 cation", "1 7 donor", "5 1 8 24 25 27 rings", "5 2 17 20 21 22 rings", "5 6 9 10 11 12 rings", "6 11 12 15 16 18 19 rings" } } }, count { heavy-atom 30, 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 3 } } }