PC-Compounds ::= { { id { id cid 40572477 }, 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 }, element { 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, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 7, 5, 8, 27, 7, 12, 32, 11, 24, 6, 7, 26, 9, 10, 11, 28, 29, 13, 30, 14, 31, 18, 16, 17, 15, 33, 15, 34, 37, 20, 35, 21, 36, 22, 38, 20, 21, 23, 39, 40, 25, 41, 42, 43, 44, 25, 45, 46 }, order { double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 7, bottom 6, below 26, 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 }, conformers { { x { { 10492, 10, -4 }, { -14212, 10, -4 }, { 19043, 10, -4 }, { -36107, 10, -4 }, { -3962, 10, -4 }, { -7764, 10, -4 }, { 9174, 10, -4 }, { -2513, 10, -3 }, { -3367, 10, -4 }, { -15667, 10, -4 }, { -35819, 10, -4 }, { 32155, 10, -4 }, { -6872, 10, -4 }, { -1917, 10, -3 }, { -14774, 10, -4 }, { 40565, 10, -4 }, { 36855, 10, -4 }, { -44654, 10, -4 }, { 58373, 10, -4 }, { 53674, 10, -4 }, { 49963, 10, -4 }, { -54415, 10, -4 }, { 72383, 10, -4 }, { -45732, 10, -4 }, { -55033, 10, -4 }, { -2629, 10, -4 }, { -10066, 10, -4 }, { -29822, 10, -4 }, { -21397, 10, -4 }, { 2811, 10, -4 }, { -19119, 10, -4 }, { 16472, 10, -4 }, { -3443, 10, -4 }, { -2529, 10, -3 }, { 37036, 10, -4 }, { 30966, 10, -4 }, { -17494, 10, -4 }, { -44094, 10, -4 }, { 60124, 10, -4 }, { 53515, 10, -4 }, { -61528, 10, -4 }, { 7276, 10, -3 }, { 7634, 10, -3 }, { 79031, 10, -4 }, { -45785, 10, -4 }, { -62557, 10, -4 } }, y { { -4367, 10, -4 }, { 3185, 10, -4 }, { 1739, 10, -4 }, { 26133, 10, -4 }, { -598, 10, -3 }, { -20516, 10, -4 }, { -2794, 10, -4 }, { 443, 10, -3 }, { -30145, 10, -4 }, { -2427, 10, -3 }, { 13817, 10, -4 }, { 5562, 10, -4 }, { -43529, 10, -4 }, { -37654, 10, -4 }, { -47283, 10, -4 }, { 9826, 10, -4 }, { 5123, 10, -4 }, { 9508, 10, -4 }, { 13209, 10, -4 }, { 13648, 10, -4 }, { 8945, 10, -4 }, { 18413, 10, -4 }, { 17311, 10, -4 }, { 34515, 10, -4 }, { 31175, 10, -4 }, { -4163, 10, -4 }, { 12428, 10, -4 }, { -5267, 10, -4 }, { 8228, 10, -4 }, { -2735, 10, -3 }, { -17054, 10, -4 }, { 2411, 10, -4 }, { -51028, 10, -4 }, { -40586, 10, -4 }, { 10223, 10, -4 }, { 1964, 10, -4 }, { -57705, 10, -4 }, { -472, 10, -4 }, { 1697, 10, -3 }, { 8586, 10, -4 }, { 15415, 10, -4 }, { 28018, 10, -4 }, { 11784, 10, -4 }, { 15261, 10, -4 }, { 44343, 10, -4 }, { 38281, 10, -4 } }, z { { 1488, 10, -3 }, { 692, 10, -4 }, { -6152, 10, -4 }, { -9451, 10, -4 }, { -4396, 10, -4 }, { -2466, 10, -4 }, { 2768, 10, -4 }, { -8818, 10, -4 }, { -1155, 10, -3 }, { 8397, 10, -4 }, { -3886, 10, -4 }, { -3306, 10, -4 }, { -977, 10, -3 }, { 10178, 10, -4 }, { 1094, 10, -4 }, { -13587, 10, -4 }, { 982, 10, -3 }, { 5879, 10, -4 }, { 2386, 10, -4 }, { -10741, 10, -4 }, { 12665, 10, -4 }, { 10209, 10, -4 }, { 5431, 10, -4 }, { -4992, 10, -4 }, { 4719, 10, -4 }, { -15144, 10, -4 }, { 1966, 10, -4 }, { -10904, 10, -4 }, { -1842, 10, -3 }, { -20042, 10, -4 }, { 15749, 10, -4 }, { -15973, 10, -4 }, { -16838, 10, -4 }, { 18658, 10, -4 }, { -23861, 10, -4 }, { 18313, 10, -4 }, { 2486, 10, -4 }, { 10093, 10, -4 }, { -18832, 10, -4 }, { 22932, 10, -4 }, { 17846, 10, -4 }, { 7672, 10, -4 }, { 14021, 10, -4 }, { -3029, 10, -4 }, { -9588, 10, -4 }, { 7942, 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 "026B163D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 714186, 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 { 40596, 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 { "10074138 170 18189052161053347699", "10369192 42 18411422787202488285", "10411042 1 17689716784956328435", "105312 117 18412546517696574620", "10692045 39 18266732477309572122", "11135609 201 18342460305670162417", "11823591 26 18410284779624296781", "12107183 9 18261943047919713946", "12293681 160 17775284919771506017", "12390115 104 18342183258545685849", "12788726 201 17900274296503561838", "13540713 4 18200614565476174774", "13583140 156 17916582193622793654", "13955234 65 17905616501960360715", "15183329 4 14692569884015324105", "15230672 131 18409172078980701726", "15439362 3 18268710503022706894", "15927050 60 18412543189156020910", "17913733 40 18268444451294382723", "18785283 64 18046907078539265411", "19784866 34 18270396080033637841", "21033648 29 18411146805029980788", "21120745 212 17830465229661536679", "21304303 172 18122908891886079503", "21424621 283 18272937081090722960", "21756936 100 18411694404759320893", "22224240 67 18411424995226829825", "23522609 53 17604444002514911996", "23559900 14 17542506034119885213", "23598288 3 18118695537030643398", "249999 5 18122628254179617019", "283562 15 18339915009556402991", "3004659 81 11959721660288627556", "3610482 184 17677630811878509700", "3759504 43 18412545422527451767", "4058900 60 18196381324953916745", "4409770 3 18339922748528294359", "5104073 3 18042953450291605008", "5219985 13 18337107865363903509", "59755656 520 18411132524379188110", "6700243 42 17622204503393764286", "77188 2 17330271083643999575", "7808743 9 18408322211245161560", "9981440 41 18335707092319461257" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49368, 10, -2 }, { 1419, 10, -2 }, { 55, 10, -1 }, { 126, 10, -2 }, { 1607, 10, -2 }, { 708, 10, -2 }, { -3, 10, -2 }, { -1995, 10, -2 }, { -225, 10, -2 }, { -87, 10, -1 }, { 44, 10, -2 }, { 48, 10, -2 }, { 1, 10, -1 }, { 31, 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 { 1057849, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2712, 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 { 1, 53, 117, 91, 5, 73, 99, 26, 76, 59, 34, 16, 97, 118, 60, 51, 90, 35, 85, 98, 41, 112, 61, 36, 104, 116, 94, 30, 82, 114, 93, 49, 86, 24, 101, 58, 65, 32, 27, 48, 9, 109, 37, 96, 44, 43, 106, 67, 92, 52, 66, 6, 113, 71, 108, 7, 56, 105, 22, 50, 28, 102, 57, 47, 19, 100, 110, 88, 10, 70, 77, 42, 84, 68, 62, 21, 72, 79, 39, 107, 80, 29, 103, 12, 3, 25, 23, 54, 74, 31, 115, 20, 78, 8, 87, 63, 2, 11, 55, 40, 17, 38, 95, 14, 89, 45, 33, 83, 46, 13, 69, 75, 64, 18, 81, 111, 15, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 -0.15", "11 0.17", "12 0.12", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.9", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.14", "24 0.16", "25 -0.15", "27 0.36", "3 -0.55", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "5 0.47", "6 -0.14", "7 0.57", "8 0.41", "9 -0.15" } }, { 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 { 7, 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 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 12 16 17 19 20 21 rings", "6 4 11 18 22 24 25 rings", "6 6 9 10 13 14 15 rings" } } }, count { heavy-atom 25, 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 2 } } }