PC-Compounds ::= { { id { id cid 1068266 }, 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, s, o, 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, 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, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 18, 20, 9, 15, 19, 21, 19, 23, 18, 20, 42, 20, 23, 45, 10, 12, 14, 11, 30, 31, 13, 16, 17, 32, 33, 15, 34, 35, 36, 37, 38, 18, 19, 39, 40, 41, 22, 43, 44, 46, 47, 48, 24, 25, 26, 27, 49, 28, 50, 29, 51, 29, 52, 53 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 12, bottom 10, below 14, 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 }, conformers { { x { { -15063, 10, -4 }, { 11607, 10, -4 }, { -54077, 10, -4 }, { -1415, 10, -4 }, { -19527, 10, -4 }, { 28663, 10, -4 }, { 6046, 10, -4 }, { 28672, 10, -4 }, { -55155, 10, -4 }, { -42824, 10, -4 }, { -30205, 10, -4 }, { -67765, 10, -4 }, { -30552, 10, -4 }, { -57009, 10, -4 }, { -43019, 10, -4 }, { -16856, 10, -4 }, { -69791, 10, -4 }, { -7619, 10, -4 }, { -13051, 10, -4 }, { 15066, 10, -4 }, { 2949, 10, -4 }, { 15788, 10, -4 }, { 34628, 10, -4 }, { 49473, 10, -4 }, { 56282, 10, -4 }, { 56611, 10, -4 }, { 70226, 10, -4 }, { 70556, 10, -4 }, { 77363, 10, -4 }, { -42232, 10, -4 }, { -43557, 10, -4 }, { -67051, 10, -4 }, { -76576, 10, -4 }, { -48752, 10, -4 }, { -57494, 10, -4 }, { -66088, 10, -4 }, { -42281, 10, -4 }, { -45139, 10, -4 }, { -71771, 10, -4 }, { -78629, 10, -4 }, { -61463, 10, -4 }, { 10072, 10, -4 }, { 4687, 10, -4 }, { -4777, 10, -4 }, { 34804, 10, -4 }, { 19369, 10, -4 }, { 14263, 10, -4 }, { 23584, 10, -4 }, { 50894, 10, -4 }, { 51755, 10, -4 }, { 75528, 10, -4 }, { 76123, 10, -4 }, { 88221, 10, -4 } }, y { { 2265, 10, -3 }, { 28772, 10, -4 }, { 1546, 10, -3 }, { -19432, 10, -4 }, { -25933, 10, -4 }, { -6911, 10, -4 }, { 7029, 10, -4 }, { 12216, 10, -4 }, { 2763, 10, -4 }, { -6033, 10, -4 }, { 1912, 10, -4 }, { -3942, 10, -4 }, { 15689, 10, -4 }, { 4672, 10, -4 }, { 2382, 10, -3 }, { -3011, 10, -4 }, { -17676, 10, -4 }, { 7215, 10, -4 }, { -16913, 10, -4 }, { 15585, 10, -4 }, { -33059, 10, -4 }, { -33784, 10, -4 }, { 1664, 10, -4 }, { 1429, 10, -4 }, { -10656, 10, -4 }, { 13293, 10, -4 }, { -10878, 10, -4 }, { 13071, 10, -4 }, { 985, 10, -4 }, { -14648, 10, -4 }, { -9805, 10, -4 }, { -4753, 10, -4 }, { 2324, 10, -4 }, { 10308, 10, -4 }, { -4789, 10, -4 }, { 10439, 10, -4 }, { 31801, 10, -4 }, { 28454, 10, -4 }, { -17378, 10, -4 }, { -22273, 10, -4 }, { -24489, 10, -4 }, { -1879, 10, -4 }, { -36762, 10, -4 }, { -39142, 10, -4 }, { 18344, 10, -4 }, { -44091, 10, -4 }, { -29856, 10, -4 }, { -2766, 10, -3 }, { -20008, 10, -4 }, { 22973, 10, -4 }, { -20288, 10, -4 }, { 22316, 10, -4 }, { 815, 10, -4 } }, z { { -1907, 10, -4 }, { 15694, 10, -4 }, { -6993, 10, -4 }, { 5192, 10, -4 }, { -7269, 10, -4 }, { -9193, 10, -4 }, { -745, 10, -4 }, { 4348, 10, -4 }, { -187, 10, -4 }, { -3509, 10, -4 }, { -2666, 10, -4 }, { -5808, 10, -4 }, { -2771, 10, -4 }, { 14952, 10, -4 }, { -3141, 10, -4 }, { -1943, 10, -4 }, { 226, 10, -4 }, { -1471, 10, -4 }, { -1752, 10, -4 }, { 5879, 10, -4 }, { 5782, 10, -4 }, { 1377, 10, -3 }, { -2748, 10, -4 }, { -251, 10, -3 }, { -3985, 10, -4 }, { -816, 10, -4 }, { -3765, 10, -4 }, { -596, 10, -4 }, { -207, 10, -3 }, { 3237, 10, -4 }, { -13795, 10, -4 }, { -16731, 10, -4 }, { -3921, 10, -4 }, { 19414, 10, -4 }, { 20415, 10, -4 }, { 17055, 10, -4 }, { -106, 10, -2 }, { 6546, 10, -4 }, { 10968, 10, -4 }, { -4357, 10, -4 }, { -1687, 10, -4 }, { -3537, 10, -4 }, { -438, 10, -3 }, { 10611, 10, -4 }, { 9638, 10, -4 }, { 14485, 10, -4 }, { 23877, 10, -4 }, { 9133, 10, -4 }, { -5267, 10, -4 }, { -8, 10, -4 }, { -4905, 10, -4 }, { 636, 10, -4 }, { -1916, 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 "00104CEA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 925041, 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 { 50843, 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 { "10050765 1 18047468933528603719", "10299344 5 18273500078425576796", "10906281 52 17987819478613533252", "11007060 377 18341617035447702185", "11524674 6 16487254395746169463", "11578080 2 17170096055470957431", "11646440 116 18131918156518358952", "12516196 113 17846497037250734112", "12788726 201 17916584216120146848", "12838862 33 18336809957905277252", "13402501 40 18343019991194756436", "13685833 64 18272370880078809332", "14028597 1 17987811708674382185", "14251764 18 18130791178347955700", "14394314 77 18339084783012899401", "14790565 3 18410014303732127736", "14931854 50 18340486673533627260", "15183329 4 18412542102728722026", "15351339 4 18337667499903038682", "15849732 13 17822010925694045308", "15927050 60 18408600370576445194", "16067689 302 18410578383842566863", "18608769 82 18410013281904249867", "18681886 176 18260824933923850377", "20465049 17 18409447003118819082", "20721686 56 18261960656389400210", "21267235 1 18410294744380855597", "21360443 120 18113339679149489138", "21521721 280 18410017649954477624", "23522609 53 18056509289504823529", "23559900 14 18129090289874170568", "27425 322 16878793845826667844", "3004659 81 18408323264413845796", "3178227 256 18336560373292913473", "335352 9 18341894120904266261", "3383291 50 18411980286341283754", "350125 39 18410854365449863845", "4073 2 18188492497403612810", "4258327 124 17677915576942892652", "5265222 85 18262806284564073844", "57527306 92 16298382478950403140", "5776283 40 18265337386169934112", "59755656 215 18335419045499650175", "59755656 520 18335134310679951790", "6138700 20 18411700971822221775", "7226269 152 18273216374218492896", "999808 66 18261684743937864425" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57107, 10, -2 }, { 1943, 10, -2 }, { 324, 10, -2 }, { 99, 10, -2 }, { 1282, 10, -2 }, { 154, 10, -2 }, { -34, 10, -2 }, { -8, 10, -2 }, { 285, 10, -2 }, { -5, 10, -1 }, { -105, 10, -2 }, { -27, 10, -2 }, { -4, 10, -2 }, { 23, 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 { 1187644, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3271, 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 { 1, 52, 35, 5, 43, 37, 7, 49, 27, 38, 57, 4, 23, 45, 60, 51, 9, 59, 28, 44, 46, 30, 33, 47, 34, 55, 24, 48, 18, 16, 8, 42, 15, 53, 19, 6, 13, 32, 14, 26, 50, 25, 3, 31, 40, 58, 54, 20, 12, 22, 56, 21, 11, 29, 17, 36, 39, 2, 10, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 0.18", "11 -0.18", "13 -0.14", "15 0.46", "16 -0.09", "18 0.1", "19 0.81", "2 -0.38", "20 0.5", "21 0.28", "23 0.54", "24 0.09", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "4 -0.43", "42 0.37", "45 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.49", "8 -0.49", "9 0.28" } }, { 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 { 98, 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 { "10", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 11 13 16 18 rings", "6 24 25 26 27 28 29 rings", "6 3 9 10 11 13 15 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }