PC-Compounds ::= { { id { id cid 651883 }, 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 }, element { s, o, o, n, n, n, n, n, 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, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 16, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 15, 16, 18, 19, 9, 13, 32, 13, 14, 13, 15, 14, 17, 34, 14, 15, 10, 11, 12, 23, 24, 25, 26, 27, 28, 29, 30, 31, 18, 19, 33, 20, 35, 36, 21, 22, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, 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, 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 }, conformers { { x { { -13639, 10, -4 }, { -18618, 10, -4 }, { -43713, 10, -4 }, { 16384, 10, -4 }, { 25429, 10, -4 }, { 2753, 10, -4 }, { 33906, 10, -4 }, { 11716, 10, -4 }, { 5922, 10, -4 }, { 11124, 10, -4 }, { 1809, 10, -4 }, { -5948, 10, -4 }, { 14779, 10, -4 }, { 23163, 10, -4 }, { 2028, 10, -4 }, { -24832, 10, -4 }, { 3294, 10, -3 }, { -19721, 10, -4 }, { -38925, 10, -4 }, { 46062, 10, -4 }, { -15689, 10, -4 }, { -46931, 10, -4 }, { 19775, 10, -4 }, { 3425, 10, -4 }, { 14324, 10, -4 }, { -4197, 10, -4 }, { 10552, 10, -4 }, { -4383, 10, -4 }, { -273, 10, -3 }, { -13017, 10, -4 }, { -11809, 10, -4 }, { 25478, 10, -4 }, { -24714, 10, -4 }, { 42528, 10, -4 }, { 3015, 10, -3 }, { 25159, 10, -4 }, { 54065, 10, -4 }, { 49103, 10, -4 }, { 4515, 10, -3 }, { -23742, 10, -4 }, { -13948, 10, -4 }, { -6517, 10, -4 }, { -47964, 10, -4 }, { -41993, 10, -4 }, { -56909, 10, -4 } }, y { { 10528, 10, -4 }, { 25096, 10, -4 }, { 21162, 10, -4 }, { -26004, 10, -4 }, { -4389, 10, -4 }, { -8556, 10, -4 }, { 17441, 10, -4 }, { 1367, 10, -3 }, { -356, 10, -2 }, { -49359, 10, -4 }, { -35803, 10, -4 }, { -31525, 10, -4 }, { -12317, 10, -4 }, { 847, 10, -3 }, { 4545, 10, -4 }, { 6166, 10, -4 }, { 31401, 10, -4 }, { 12877, 10, -4 }, { 10093, 10, -4 }, { 38523, 10, -4 }, { 3797, 10, -4 }, { -214, 10, -4 }, { -5236, 10, -3 }, { -57074, 10, -4 }, { -49316, 10, -4 }, { -27262, 10, -4 }, { -36424, 10, -4 }, { -44628, 10, -4 }, { -28941, 10, -4 }, { -39869, 10, -4 }, { -2319, 10, -3 }, { -28798, 10, -4 }, { -4669, 10, -4 }, { 13507, 10, -4 }, { 32894, 10, -4 }, { 36015, 10, -4 }, { 34362, 10, -4 }, { 37512, 10, -4 }, { 49187, 10, -4 }, { -3292, 10, -4 }, { 9763, 10, -4 }, { -1538, 10, -4 }, { -9237, 10, -4 }, { -258, 10, -3 }, { 3724, 10, -4 } }, z { { 1396, 10, -3 }, { -13337, 10, -4 }, { 1924, 10, -4 }, { -2666, 10, -4 }, { -1598, 10, -4 }, { 5051, 10, -4 }, { -322, 10, -4 }, { 6249, 10, -4 }, { -101, 10, -3 }, { -5263, 10, -4 }, { 1373, 10, -3 }, { -9785, 10, -4 }, { 411, 10, -4 }, { 1534, 10, -4 }, { 7723, 10, -4 }, { 336, 10, -4 }, { 259, 10, -3 }, { -12291, 10, -4 }, { 4401, 10, -4 }, { 32, 10, -4 }, { -23642, 10, -4 }, { 11974, 10, -4 }, { 767, 10, -4 }, { -4141, 10, -4 }, { -1575, 10, -3 }, { 1695, 10, -3 }, { 20323, 10, -4 }, { 15778, 10, -4 }, { -19944, 10, -4 }, { -10674, 10, -4 }, { -5898, 10, -4 }, { -6165, 10, -4 }, { -1167, 10, -4 }, { -3912, 10, -4 }, { 13087, 10, -4 }, { -3604, 10, -4 }, { 6245, 10, -4 }, { -10441, 10, -4 }, { 2316, 10, -4 }, { -25727, 10, -4 }, { -32643, 10, -4 }, { -21115, 10, -4 }, { 5893, 10, -4 }, { 21427, 10, -4 }, { 14102, 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 "0009F26B00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 590986, 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 { 45714, 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 { "10871710 139 16961843433121532972", "11101153 10 16820804721931319924", "11582403 64 16160117757522156356", "12156800 1 17617132486045583495", "12173636 292 18339922735432383085", "12553582 1 17041486012307676115", "12633257 1 17621891890273551683", "12788726 201 17760352693373923994", "138480 1 17979641138878875322", "13911987 19 17976573566632419974", "14787075 74 17986958638344510057", "14955137 171 18193555571865940402", "17539 30 17550104105558743318", "18785283 64 18337111168251477362", "20600515 1 16539912499230044850", "20645477 70 18194679268570039307", "21202864 24 17977675525526066152", "2255824 54 18270120093650234522", "23557571 272 17313679131405978317", "23559900 14 18193274079635065729", "238 59 17975662075402598655", "283562 15 17399787693862461752", "31174 14 18120940508136309399", "4409770 3 17908139133420993874", "458136 41 18412833477452101801", "59755656 520 18267304412313665748", "621550 34 18333453119126034893", "6287921 2 18261686903985057189", "6442390 28 18338807834830666661", "68521 5 17403741537449149104", "7399639 24 18260828198436546973", "81228 2 17688011433545948154", "8272917 22 18127137381588036257", "9925002 15 17254574105943559405" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41996, 10, -2 }, { 681, 10, -2 }, { 589, 10, -2 }, { 141, 10, -2 }, { 281, 10, -2 }, { 821, 10, -2 }, { 51, 10, -2 }, { -1042, 10, -2 }, { -121, 10, -2 }, { 14, 10, -1 }, { 53, 10, -2 }, { -112, 10, -2 }, { -2, 10, -1 }, { 13, 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 { 829668, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2533, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 238, 197, 56, 111, 236, 253, 167, 202, 250, 209, 145, 233, 93, 176, 240, 255, 105, 228, 164, 17, 249, 244, 66, 103, 223, 211, 226, 123, 3, 152, 181, 71, 140, 199, 194, 35, 239, 132, 172, 186, 208, 204, 67, 130, 198, 242, 157, 34, 201, 192, 75, 115, 65, 120, 222, 178, 13, 248, 147, 69, 234, 112, 153, 189, 38, 33, 175, 101, 241, 47, 191, 40, 91, 8, 215, 151, 196, 29, 46, 163, 188, 256, 7, 100, 195, 237, 63, 183, 133, 146, 216, 49, 252, 113, 23, 203, 159, 166, 139, 245, 27, 36, 126, 19, 155, 224, 214, 148, 106, 122, 210, 98, 15, 104, 39, 150, 246, 251, 58, 156, 54, 254, 72, 107, 218, 212, 182, 193, 162, 79, 42, 10, 158, 229, 12, 135, 160, 1, 131, 55, 108, 125, 25, 68, 207, 20, 184, 144, 213, 62, 200, 2, 85, 84, 221, 128, 161, 173, 97, 149, 73, 78, 77, 51, 142, 83, 165, 169, 26, 24, 99, 116, 86, 134, 127, 247, 43, 37, 143, 168, 82, 230, 52, 28, 21, 92, 50, 102, 121, 48, 220, 80, 90, 185, 171, 57, 64, 109, 94, 225, 141, 174, 110, 187, 180, 18, 45, 235, 177, 61, 9, 96, 205, 119, 74, 206, 60, 6, 232, 117, 95, 124, 76, 30, 114, 227, 31, 70, 217, 88, 89, 137, 154, 87, 231, 136, 32, 219, 179, 129, 170, 5, 44, 11, 59, 16, 190, 14, 53, 41, 22, 243, 81, 138, 118 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.33", "13 0.72", "14 0.72", "15 0.72", "16 0.35", "17 0.37", "18 0.45", "19 0.45", "2 -0.57", "21 0.06", "22 0.06", "3 -0.57", "32 0.4", "34 0.4", "4 -0.87", "5 -0.62", "6 -0.62", "7 -0.87", "8 -0.62", "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 { 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 { "9", "1 16 anion", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 7 donor", "4 4 5 6 13 cation", "4 5 7 8 14 cation", "4 9 10 11 12 hydrophobe", "6 5 6 8 13 14 15 rings" } } }, count { heavy-atom 22, 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 45 } } }