PC-Compounds ::= { { id { id cid 46367593 }, 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, 63 }, element { o, o, o, n, n, 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, 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, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 14, 15, 15, 16, 16, 16, 16, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 34, 35, 35, 35 }, aid2 { 11, 17, 20, 8, 10, 11, 9, 13, 14, 20, 42, 17, 24, 46, 13, 15, 11, 12, 17, 36, 37, 14, 19, 18, 21, 22, 38, 20, 27, 28, 39, 23, 40, 25, 41, 26, 43, 23, 44, 45, 30, 31, 26, 47, 48, 49, 50, 51, 52, 53, 54, 32, 33, 34, 33, 55, 34, 56, 35, 57, 58, 59, 60, 61, 62, 63 }, order { double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, 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, 63 }, conformers { { x { { 8176, 10, -4 }, { -24949, 10, -4 }, { 70554, 10, -4 }, { -1889, 10, -4 }, { 20803, 10, -4 }, { 4741, 10, -3 }, { -37328, 10, -4 }, { -496, 10, -4 }, { 19595, 10, -4 }, { -13599, 10, -4 }, { 7991, 10, -4 }, { 3001, 10, -3 }, { 10962, 10, -4 }, { 43377, 10, -4 }, { -10073, 10, -4 }, { 60526, 10, -4 }, { -25782, 10, -4 }, { 12714, 10, -4 }, { 26211, 10, -4 }, { 60314, 10, -4 }, { 52948, 10, -4 }, { -8229, 10, -4 }, { 3175, 10, -4 }, { -50641, 10, -4 }, { 3578, 10, -3 }, { 49149, 10, -4 }, { 71397, 10, -4 }, { 62601, 10, -4 }, { -76886, 10, -4 }, { -53304, 10, -4 }, { -61101, 10, -4 }, { -90916, 10, -4 }, { -66428, 10, -4 }, { -74222, 10, -4 }, { -9785, 10, -3 }, { -12065, 10, -4 }, { -15005, 10, -4 }, { -19112, 10, -4 }, { 50872, 10, -4 }, { 21585, 10, -4 }, { 15846, 10, -4 }, { 40025, 10, -4 }, { 63482, 10, -4 }, { -15702, 10, -4 }, { 4638, 10, -4 }, { -36309, 10, -4 }, { 32826, 10, -4 }, { 5659, 10, -3 }, { 70092, 10, -4 }, { 7104, 10, -3 }, { 81394, 10, -4 }, { 72123, 10, -4 }, { 5464, 10, -3 }, { 62565, 10, -4 }, { -45753, 10, -4 }, { -59163, 10, -4 }, { -96689, 10, -4 }, { -91049, 10, -4 }, { -68388, 10, -4 }, { -82284, 10, -4 }, { -92571, 10, -4 }, { -108097, 10, -4 }, { -98285, 10, -4 } }, y { { -17855, 10, -4 }, { -9715, 10, -4 }, { -3393, 10, -4 }, { 1897, 10, -4 }, { 4995, 10, -4 }, { -911, 10, -4 }, { 1785, 10, -4 }, { 136, 10, -2 }, { -5786, 10, -4 }, { 327, 10, -4 }, { -7915, 10, -4 }, { -16239, 10, -4 }, { 14906, 10, -4 }, { -13577, 10, -4 }, { 23871, 10, -4 }, { 18093, 10, -4 }, { -3251, 10, -4 }, { 26408, 10, -4 }, { -28964, 10, -4 }, { 3376, 10, -4 }, { -23641, 10, -4 }, { 35277, 10, -4 }, { 36557, 10, -4 }, { 585, 10, -4 }, { -39029, 10, -4 }, { -36367, 10, -4 }, { 20684, 10, -4 }, { 27043, 10, -4 }, { -1784, 10, -4 }, { -6309, 10, -4 }, { 6292, 10, -4 }, { -305, 10, -3 }, { -7492, 10, -4 }, { 5108, 10, -4 }, { -15529, 10, -4 }, { -7907, 10, -4 }, { 938, 10, -3 }, { 2343, 10, -3 }, { 20574, 10, -4 }, { 27488, 10, -4 }, { -31181, 10, -4 }, { 6043, 10, -4 }, { -22452, 10, -4 }, { 43159, 10, -4 }, { 45418, 10, -4 }, { 6925, 10, -4 }, { -48934, 10, -4 }, { -44214, 10, -4 }, { 14119, 10, -4 }, { 31051, 10, -4 }, { 18826, 10, -4 }, { 24845, 10, -4 }, { 25488, 10, -4 }, { 37616, 10, -4 }, { -10991, 10, -4 }, { 11687, 10, -4 }, { 5838, 10, -4 }, { -3278, 10, -4 }, { -129, 10, -2 }, { 9585, 10, -4 }, { -24627, 10, -4 }, { -16103, 10, -4 }, { -15391, 10, -4 } }, z { { -13281, 10, -4 }, { 4109, 10, -4 }, { -5826, 10, -4 }, { -6047, 10, -4 }, { 10444, 10, -4 }, { -2615, 10, -4 }, { -12213, 10, -4 }, { 1904, 10, -4 }, { 3381, 10, -4 }, { -14599, 10, -4 }, { -6117, 10, -4 }, { 4663, 10, -4 }, { 983, 10, -3 }, { 1704, 10, -4 }, { 1968, 10, -4 }, { -10311, 10, -4 }, { -6283, 10, -4 }, { 17655, 10, -4 }, { 8927, 10, -4 }, { -6063, 10, -4 }, { 3009, 10, -4 }, { 9804, 10, -4 }, { 17644, 10, -4 }, { -7566, 10, -4 }, { 10232, 10, -4 }, { 7273, 10, -4 }, { -2072, 10, -3 }, { 1894, 10, -4 }, { 1589, 10, -4 }, { 4266, 10, -4 }, { -14819, 10, -4 }, { 6484, 10, -4 }, { 8843, 10, -4 }, { -10241, 10, -4 }, { 1078, 10, -4 }, { -21669, 10, -4 }, { -206, 10, -2 }, { -4015, 10, -4 }, { -14898, 10, -4 }, { 23857, 10, -4 }, { 11339, 10, -4 }, { -3314, 10, -4 }, { 947, 10, -4 }, { 9751, 10, -4 }, { 23746, 10, -4 }, { -20936, 10, -4 }, { 13567, 10, -4 }, { 8299, 10, -4 }, { -29391, 10, -4 }, { -24228, 10, -4 }, { -16641, 10, -4 }, { 6849, 10, -4 }, { 9256, 10, -4 }, { -946, 10, -4 }, { 1042, 10, -3 }, { -24055, 10, -4 }, { 3644, 10, -4 }, { 17453, 10, -4 }, { 18066, 10, -4 }, { -15991, 10, -4 }, { 4126, 10, -4 }, { 4883, 10, -4 }, { -9865, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C3836900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1116381, 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 { 60926, 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 { "10258939 38 17240756255317197853", "10391435 84 17313107492908122227", "10673678 19 17968950819846609156", "11135609 187 18188776175451412548", "11456790 92 18272378543370857907", "117089 54 17622443844500227150", "12788726 201 18129942269893700056", "13540713 5 18124885564737121280", "13560911 43 18059861667115435153", "13617811 41 18410008871247682784", "13692114 37 13407083638339260337", "13782708 43 18187917362607341343", "13899415 154 18201999927960680241", "14114211 68 18261967323238102350", "14400156 413 18261379036413681613", "14849402 71 18341896329382950761", "15419008 91 16950831549591539367", "15475509 8 17060349534625933268", "15721738 202 18260545594004393044", "15781502 461 18339631232181407685", "15927050 60 17912068757908372654", "16992787 43 18341617078772336688", "16994733 274 16660639652632344292", "17492 89 17910109114977608942", "18608769 82 18041281062919770931", "19301679 30 17985830328803336983", "19319366 153 18408876344232442246", "20642791 35 17987792038204609816", "21049683 271 18409731789716378957", "21521721 280 18333453148689529370", "21781055 127 15769234825035316019", "23522609 53 18200613405175686569", "23559900 14 18114177562849151773", "24771293 8 17416380234521233824", "3044373 193 16370445558146455206", "3178227 256 18343582945649022631", "4073 2 17894917360115949299", "4149490 64 17894627042033568042", "437795 51 18335138730079382240", "6086070 43 17917150632264974291" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68275, 10, -2 }, { 241, 10, -1 }, { 4, 10, 0 }, { 147, 10, -2 }, { 4313, 10, -2 }, { 15, 10, -2 }, { -16, 10, -2 }, { 539, 10, -2 }, { -491, 10, -2 }, { -779, 10, -2 }, { 215, 10, -2 }, { -52, 10, -2 }, { -8, 10, -1 }, { -148, 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 { 1475977, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 371, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 24, 44, 61, 46, 9, 35, 73, 22, 74, 14, 75, 51, 17, 57, 77, 71, 21, 6, 52, 36, 48, 32, 64, 59, 66, 56, 27, 69, 4, 18, 38, 23, 5, 50, 76, 62, 34, 30, 26, 63, 19, 49, 78, 72, 43, 68, 37, 33, 3, 60, 20, 70, 67, 13, 45, 15, 41, 25, 2, 65, 39, 47, 7, 58, 54, 42, 29, 31, 16, 53, 28, 10, 12, 55, 8, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 0.36", "11 0.63", "12 0.09", "13 0.18", "14 0.12", "15 -0.15", "16 0.06", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 -0.15", "29 -0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.14", "33 -0.15", "34 -0.15", "38 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "5 -0.63", "55 0.15", "56 0.15", "59 0.15", "6 -0.55", "60 0.15", "7 -0.55", "8 0.12", "9 0.36" } }, { 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 { 9, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 35 hydrophobe", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 16 27 28 hydrophobe", "6 12 14 19 21 25 26 rings", "6 24 29 30 31 33 34 rings", "6 4 5 8 9 11 13 rings", "6 8 13 15 18 22 23 rings" } } }, count { heavy-atom 35, 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 10 } } }