PC-Compounds ::= { { id { id cid 1523396 }, 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, 56, 57, 58 }, element { o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 17, 22, 16, 50, 21, 53, 25, 29, 25, 8, 9, 12, 10, 11, 14, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 13, 39, 40, 15, 16, 21, 41, 42, 17, 20, 18, 19, 19, 23, 24, 22, 25, 43, 44, 26, 27, 45, 28, 46, 47, 48, 49, 28, 51, 52, 30, 54, 55, 56, 57, 58 }, order { single, single, single, 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, double, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 33849, 10, -4 }, { 4667, 10, -4 }, { -68352, 10, -4 }, { -497, 10, -3 }, { 6469, 10, -4 }, { -15857, 10, -4 }, { -42175, 10, -4 }, { -27794, 10, -4 }, { -17809, 10, -4 }, { -4022, 10, -3 }, { -30244, 10, -4 }, { -4018, 10, -4 }, { 8489, 10, -4 }, { -54022, 10, -4 }, { 16228, 10, -4 }, { 1239, 10, -3 }, { 27665, 10, -4 }, { 23964, 10, -4 }, { 31933, 10, -4 }, { 15534, 10, -4 }, { -56681, 10, -4 }, { 26436, 10, -4 }, { 27997, 10, -4 }, { 43569, 10, -4 }, { 5705, 10, -4 }, { 31423, 10, -4 }, { 39565, 10, -4 }, { 47313, 10, -4 }, { -15166, 10, -4 }, { -25887, 10, -4 }, { -29396, 10, -4 }, { -26485, 10, -4 }, { -9591, 10, -4 }, { -18946, 10, -4 }, { -39271, 10, -4 }, { -48921, 10, -4 }, { -31059, 10, -4 }, { -28671, 10, -4 }, { -5223, 10, -4 }, { -2847, 10, -4 }, { -53058, 10, -4 }, { -62833, 10, -4 }, { -48724, 10, -4 }, { -58411, 10, -4 }, { 22505, 10, -4 }, { 49697, 10, -4 }, { 37344, 10, -4 }, { 23142, 10, -4 }, { 37748, 10, -4 }, { 5004, 10, -4 }, { 42564, 10, -4 }, { 56286, 10, -4 }, { -66631, 10, -4 }, { -10767, 10, -4 }, { -19511, 10, -4 }, { -30106, 10, -4 }, { -21655, 10, -4 }, { -33939, 10, -4 } }, y { { -124, 10, -2 }, { 25074, 10, -4 }, { 25533, 10, -4 }, { -3144, 10, -3 }, { -36431, 10, -4 }, { -423, 10, -4 }, { 9638, 10, -4 }, { -5154, 10, -4 }, { 13346, 10, -4 }, { -4138, 10, -4 }, { 14367, 10, -4 }, { -137, 10, -3 }, { 275, 10, -3 }, { 10599, 10, -4 }, { -6525, 10, -4 }, { 16187, 10, -4 }, { -1998, 10, -4 }, { 20629, 10, -4 }, { 11436, 10, -4 }, { -2047, 10, -3 }, { 25054, 10, -4 }, { -2351, 10, -3 }, { 34066, 10, -4 }, { 15605, 10, -4 }, { -2996, 10, -3 }, { -35989, 10, -4 }, { 38203, 10, -4 }, { 29016, 10, -4 }, { -40768, 10, -4 }, { -40927, 10, -4 }, { 605, 10, -4 }, { -15641, 10, -4 }, { 16667, 10, -4 }, { 20312, 10, -4 }, { -11043, 10, -4 }, { -734, 10, -3 }, { 24939, 10, -4 }, { 8676, 10, -4 }, { 4599, 10, -4 }, { -11621, 10, -4 }, { 4395, 10, -4 }, { 6809, 10, -4 }, { 29571, 10, -4 }, { 31304, 10, -4 }, { 41679, 10, -4 }, { 8558, 10, -4 }, { -41594, 10, -4 }, { -4234, 10, -3 }, { -33974, 10, -4 }, { 3381, 10, -3 }, { 48641, 10, -4 }, { 3233, 10, -3 }, { 20227, 10, -4 }, { -50751, 10, -4 }, { -37745, 10, -4 }, { -30928, 10, -4 }, { -43949, 10, -4 }, { -47839, 10, -4 } }, z { { 10239, 10, -4 }, { -17079, 10, -4 }, { 185, 10, -2 }, { 4264, 10, -4 }, { -14967, 10, -4 }, { -8471, 10, -4 }, { -1995, 10, -4 }, { -15588, 10, -4 }, { -377, 10, -3 }, { -6676, 10, -4 }, { 5132, 10, -4 }, { -1699, 10, -3 }, { -9691, 10, -4 }, { 6511, 10, -4 }, { -2592, 10, -4 }, { -10071, 10, -4 }, { 3914, 10, -4 }, { -3455, 10, -4 }, { 3778, 10, -4 }, { -1, 10, -4 }, { 10399, 10, -4 }, { 7805, 10, -4 }, { -3749, 10, -4 }, { 10496, 10, -4 }, { -4373, 10, -4 }, { 1378, 10, -3 }, { 2932, 10, -4 }, { 10019, 10, -4 }, { 506, 10, -4 }, { 11192, 10, -4 }, { -24804, 10, -4 }, { -18497, 10, -4 }, { 263, 10, -3 }, { -12174, 10, -4 }, { 1804, 10, -4 }, { -12535, 10, -4 }, { 7819, 10, -4 }, { 14396, 10, -4 }, { -26139, 10, -4 }, { -20649, 10, -4 }, { 15523, 10, -4 }, { 1169, 10, -4 }, { 1636, 10, -3 }, { 158, 10, -3 }, { -9216, 10, -4 }, { 16051, 10, -4 }, { 6483, 10, -4 }, { 17081, 10, -4 }, { 22484, 10, -4 }, { -12875, 10, -4 }, { 2569, 10, -4 }, { 15166, 10, -4 }, { 26466, 10, -4 }, { -489, 10, -4 }, { -908, 10, -3 }, { 12593, 10, -4 }, { 20829, 10, -4 }, { 8554, 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 "00173EC400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 752697, 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 { 55946, 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 { "10006869 2 17331124304661190669", "10674148 151 18201162140042989236", "1100329 8 18336535080531297690", "11513181 2 18129943511108549390", "12390115 104 17975132355869849228", "12422481 6 17971488535369516435", "12788726 201 17326907668820765428", "13140716 1 18190160464853367034", "13383661 66 10420723891591354202", "13583140 156 17975409115077788917", "14178342 30 18117839021561637092", "14400156 188 17974301923774869835", "14705955 166 17191760085150233016", "14790565 3 18190457345746913484", "14955137 171 18195815059491652814", "15324884 4 17242428561158597278", "15420108 30 18271516572201719126", "15475509 8 18059021558484848214", "20511986 3 17916000423128443653", "20739085 24 18261961734441716972", "21197605 99 18337679715233652835", "21421861 104 18270122288426508729", "21756936 100 18057597879515328132", "21796203 349 17903946386283452770", "23559900 14 16844177736270507997", "283562 15 17688013637239106750", "3178227 256 18334579006490705000", "3633792 109 18263901329647103493", "392239 28 17835242620558445801", "474 4 18338790212596136748", "5104073 3 18338808832165504337", "653340 110 18194406821277267267", "9896288 288 18122912194219544898" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57808, 10, -2 }, { 1047, 10, -2 }, { 592, 10, -2 }, { 145, 10, -2 }, { 1232, 10, -2 }, { 442, 10, -2 }, { -13, 10, -2 }, { -1177, 10, -2 }, { 604, 10, -2 }, { -96, 10, -2 }, { 159, 10, -2 }, { 7, 10, -1 }, { -8, 10, -2 }, { -161, 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 { 1251042, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3204, 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, 25, 11, 6, 18, 15, 24, 14, 19, 26, 16, 17, 21, 3, 12, 8, 4, 20, 7, 10, 22, 9, 13, 5, 2, 23 } } } } }, 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 -0.28", "10 0.27", "11 0.27", "12 0.41", "13 -0.14", "14 0.27", "16 0.08", "17 0.14", "2 -0.53", "20 -0.09", "21 0.28", "22 -0.04", "23 -0.15", "24 -0.15", "25 0.81", "26 0.18", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.68", "4 -0.43", "45 0.15", "46 0.15", "5 -0.57", "50 0.45", "51 0.15", "52 0.15", "53 0.4", "6 -0.81", "7 -0.81", "8 0.27", "9 0.27" } }, { 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 { 82, 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 { "11", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 cation", "1 7 cation", "5 1 15 17 20 22 rings", "6 13 15 16 17 18 19 rings", "6 18 19 23 24 27 28 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 30, 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 3 } } }