PC-Compounds ::= { { id { id cid 24979277 }, 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, 59, 60, 61, 62 }, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 30, 31, 31 }, aid2 { 10, 15, 22, 32, 29, 31, 32, 8, 9, 15, 10, 13, 39, 10, 11, 12, 13, 16, 33, 34, 35, 36, 37, 38, 18, 17, 19, 20, 21, 22, 23, 40, 25, 26, 24, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 24, 53, 54, 27, 55, 28, 56, 29, 57, 29, 58, 31, 32, 59, 60, 61, 62 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -5533, 10, -4 }, { -2399, 10, -3 }, { -8479, 10, -4 }, { 23217, 10, -4 }, { -8901, 10, -4 }, { -22593, 10, -4 }, { -18952, 10, -4 }, { -17478, 10, -4 }, { -29686, 10, -4 }, { -13001, 10, -4 }, { -2853, 10, -3 }, { -5047, 10, -4 }, { -27607, 10, -4 }, { 41891, 10, -4 }, { -22696, 10, -4 }, { -3913, 10, -3 }, { 36965, 10, -4 }, { -34032, 10, -4 }, { 52325, 10, -4 }, { 30197, 10, -4 }, { 48965, 10, -4 }, { -19716, 10, -4 }, { -45686, 10, -4 }, { -43041, 10, -4 }, { 30501, 10, -4 }, { 38819, 10, -4 }, { 25893, 10, -4 }, { 34213, 10, -4 }, { 27749, 10, -4 }, { 7993, 10, -4 }, { 19309, 10, -4 }, { -3942, 10, -4 }, { -31751, 10, -4 }, { -25099, 10, -4 }, { -3738, 10, -3 }, { -732, 10, -3 }, { 2762, 10, -4 }, { -705, 10, -4 }, { -17002, 10, -4 }, { -419, 10, -2 }, { -32177, 10, -4 }, { 56166, 10, -4 }, { 48005, 10, -4 }, { 60854, 10, -4 }, { 33762, 10, -4 }, { 22556, 10, -4 }, { 25291, 10, -4 }, { 52285, 10, -4 }, { 57861, 10, -4 }, { 42204, 10, -4 }, { -28339, 10, -4 }, { -17316, 10, -4 }, { -52908, 10, -4 }, { -48101, 10, -4 }, { 28917, 10, -4 }, { 4383, 10, -3 }, { 20851, 10, -4 }, { 36141, 10, -4 }, { 11274, 10, -4 }, { 4862, 10, -4 }, { 27894, 10, -4 }, { 15845, 10, -4 } }, y { { -33259, 10, -4 }, { 15684, 10, -4 }, { 29221, 10, -4 }, { 30265, 10, -4 }, { 42111, 10, -4 }, { -1675, 10, -4 }, { -27875, 10, -4 }, { -12143, 10, -4 }, { -6206, 10, -4 }, { -25043, 10, -4 }, { -16091, 10, -4 }, { -7223, 10, -4 }, { -19167, 10, -4 }, { -22969, 10, -4 }, { 11808, 10, -4 }, { 1736, 10, -4 }, { -8923, 10, -4 }, { -23799, 10, -4 }, { -26015, 10, -4 }, { -3318, 10, -3 }, { -26781, 10, -4 }, { 22006, 10, -4 }, { -2889, 10, -4 }, { -15619, 10, -4 }, { -4499, 10, -4 }, { -206, 10, -4 }, { 8641, 10, -4 }, { 12935, 10, -4 }, { 17358, 10, -4 }, { 46199, 10, -4 }, { 36449, 10, -4 }, { 39152, 10, -4 }, { -7559, 10, -4 }, { -2394, 10, -3 }, { -19959, 10, -4 }, { 1011, 10, -4 }, { -3808, 10, -4 }, { -15155, 10, -4 }, { -36867, 10, -4 }, { 1159, 10, -3 }, { -33838, 10, -4 }, { -3625, 10, -3 }, { -24965, 10, -4 }, { -19156, 10, -4 }, { -43505, 10, -4 }, { -3155, 10, -3 }, { -32318, 10, -4 }, { -37234, 10, -4 }, { -20618, 10, -4 }, { -25666, 10, -4 }, { 28674, 10, -4 }, { 17262, 10, -4 }, { 3472, 10, -4 }, { -19221, 10, -4 }, { -11074, 10, -4 }, { -31, 10, -2 }, { 12033, 10, -4 }, { 19484, 10, -4 }, { 53763, 10, -4 }, { 51368, 10, -4 }, { 41878, 10, -4 }, { 29158, 10, -4 } }, z { { 15571, 10, -4 }, { 23631, 10, -4 }, { 5567, 10, -4 }, { -6311, 10, -4 }, { -13591, 10, -4 }, { 8009, 10, -4 }, { -1825, 10, -4 }, { 17371, 10, -4 }, { -3659, 10, -4 }, { 10179, 10, -4 }, { 27346, 10, -4 }, { 25197, 10, -4 }, { -8427, 10, -4 }, { -3012, 10, -4 }, { 11995, 10, -4 }, { -10377, 10, -4 }, { -3888, 10, -4 }, { -19993, 10, -4 }, { -14207, 10, -4 }, { -4582, 10, -4 }, { 10417, 10, -4 }, { 1197, 10, -4 }, { -21832, 10, -4 }, { -2672, 10, -3 }, { -1543, 10, -3 }, { 6842, 10, -4 }, { -16243, 10, -4 }, { 603, 10, -3 }, { -5512, 10, -4 }, { 317, 10, -3 }, { 5883, 10, -4 }, { -2796, 10, -4 }, { 33405, 10, -4 }, { 34188, 10, -4 }, { 22164, 10, -4 }, { 32023, 10, -4 }, { 18296, 10, -4 }, { 31396, 10, -4 }, { -6139, 10, -4 }, { -6766, 10, -4 }, { -23735, 10, -4 }, { -13401, 10, -4 }, { -2422, 10, -3 }, { -13548, 10, -4 }, { -3655, 10, -4 }, { 311, 10, -3 }, { -14339, 10, -4 }, { 10301, 10, -4 }, { 12164, 10, -4 }, { 18974, 10, -4 }, { 163, 10, -4 }, { -8355, 10, -4 }, { -26868, 10, -4 }, { -35624, 10, -4 }, { -23929, 10, -4 }, { 16013, 10, -4 }, { -25251, 10, -4 }, { 14477, 10, -4 }, { -4054, 10, -4 }, { 12295, 10, -4 }, { 1, 10, 0 }, { 13319, 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 "017D274D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1211329, 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 { 50773, 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 { "10483366 6 18051111615868795005", "10764073 3 17972352618960528729", "11135926 11 18119258500175506428", "11285246 1 18412543189029140791", "11513181 2 16541285148633500294", "12156800 1 17615645628502212920", "12539773 59 17342977950304565891", "12553582 1 18338252547378749096", "12712778 12 17900817155353736432", "12788726 201 18191304875700081182", "13122387 1 16895122314462680208", "14114206 34 17968386624109766668", "14251757 17 17973991049745964965", "14279260 333 17391376017784097618", "14659021 117 18338508622229971360", "17809404 112 18265042729415637938", "19315092 285 16915643994282904899", "19930381 70 18122344854735836851", "20764821 26 18337963302890368782", "20775438 99 17908110498979832327", "20775530 9 18342183254319413872", "21315764 21 17312816048626339886", "21987440 362 15946469385471250196", "238 59 17833827549019898176", "3027735 51 17825378592576879693", "354706 35 17899686057798221404", "44880168 125 17485953851393138958", "463206 1 18411136896455448039", "469060 322 14116643507189450757", "508706 21 18046643208707328062", "613672 6 18335697265334015592" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61924, 10, -2 }, { 948, 10, -2 }, { 581, 10, -2 }, { 244, 10, -2 }, { 518, 10, -2 }, { 571, 10, -2 }, { 52, 10, -2 }, { -775, 10, -2 }, { -425, 10, -2 }, { 247, 10, -2 }, { -23, 10, -2 }, { -272, 10, -2 }, { -131, 10, -2 }, { -45, 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 { 1313504, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3451, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 56, 28, 47, 10, 35, 57, 21, 53, 58, 33, 1, 25, 4, 22, 46, 49, 23, 7, 12, 19, 44, 20, 16, 34, 43, 48, 17, 11, 27, 37, 9, 14, 32, 51, 40, 42, 39, 5, 36, 18, 41, 6, 3, 38, 52, 29, 50, 8, 26, 15, 31, 45, 54, 13, 30, 55, 24 } } } } }, 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 -0.57", "10 0.57", "13 0.12", "14 0.14", "15 0.57", "16 -0.15", "17 -0.14", "18 -0.15", "2 -0.57", "22 0.34", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.43", "30 0.06", "31 0.28", "32 0.66", "39 0.37", "4 -0.36", "40 0.15", "41 0.15", "5 -0.57", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.48", "7 -0.55", "8 0.36", "9 0.12" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 8 11 12 hydrophobe", "4 14 19 20 21 hydrophobe", "6 17 25 26 27 28 29 rings", "6 6 7 8 9 10 13 rings", "6 9 13 16 18 23 24 rings" } } }, count { heavy-atom 32, 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 2 } } }