PC-Compound ::= { id { id cid 1676996 }, 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 { cl, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31 }, aid2 { 32, 13, 24, 31, 11, 12, 13, 20, 24, 31, 18, 21, 46, 9, 10, 33, 34, 11, 35, 36, 12, 37, 38, 39, 40, 41, 42, 14, 15, 16, 18, 43, 22, 45, 19, 29, 30, 44, 23, 25, 26, 27, 28, 24, 32, 23, 47, 48, 27, 49, 28, 50, 51, 52, 53, 54, 55, 56, 57, 58, 32 }, order { single, double, double, double, single, single, single, single, 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, single, double, double, single, double, single, single, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { -5194, 10, -4 }, { -41808, 10, -4 }, { -3532, 10, -4 }, { 21814, 10, -4 }, { -27568, 10, -4 }, { 13095, 10, -4 }, { -21056, 10, -4 }, { -2814, 10, -4 }, { -9925, 10, -4 }, { -6189, 10, -4 }, { -24944, 10, -4 }, { -21286, 10, -4 }, { -35678, 10, -4 }, { -37255, 10, -4 }, { -28442, 10, -4 }, { -47568, 10, -4 }, { 5832, 10, -3 }, { -29953, 10, -4 }, { 4653, 10, -3 }, { 24427, 10, -4 }, { -8076, 10, -4 }, { -49079, 10, -4 }, { -40272, 10, -4 }, { 557, 10, -4 }, { 45198, 10, -4 }, { 36827, 10, -4 }, { 34166, 10, -4 }, { 25793, 10, -4 }, { 67043, 10, -4 }, { 54326, 10, -4 }, { 13086, 10, -4 }, { -541, 10, -4 }, { 8021, 10, -4 }, { -5829, 10, -4 }, { -8055, 10, -4 }, { -5773, 10, -4 }, { -1775, 10, -4 }, { -1696, 10, -4 }, { -29537, 10, -4 }, { -2978, 10, -3 }, { -2313, 10, -3 }, { -25657, 10, -4 }, { -20735, 10, -4 }, { 6473, 10, -3 }, { -54481, 10, -4 }, { -25403, 10, -4 }, { -57112, 10, -4 }, { -41543, 10, -4 }, { 52631, 10, -4 }, { 37693, 10, -4 }, { 33323, 10, -4 }, { 18616, 10, -4 }, { 6173, 10, -3 }, { 76085, 10, -4 }, { 70154, 10, -4 }, { 48288, 10, -4 }, { 63238, 10, -4 }, { 48501, 10, -4 } }, y { { 51847, 10, -4 }, { -16781, 10, -4 }, { 6252, 10, -4 }, { 37485, 10, -4 }, { -27317, 10, -4 }, { 18802, 10, -4 }, { 27745, 10, -4 }, { -41351, 10, -4 }, { -42145, 10, -4 }, { -28317, 10, -4 }, { -39908, 10, -4 }, { -2631, 10, -3 }, { -1692, 10, -3 }, { -5082, 10, -4 }, { 5623, 10, -4 }, { -4611, 10, -4 }, { -16092, 10, -4 }, { 16873, 10, -4 }, { -6988, 10, -4 }, { 10061, 10, -4 }, { 27625, 10, -4 }, { 664, 10, -3 }, { 17382, 10, -4 }, { 15939, 10, -4 }, { 1927, 10, -4 }, { -7391, 10, -4 }, { 10437, 10, -4 }, { 112, 10, -3 }, { -13516, 10, -4 }, { -3096, 10, -3 }, { 31342, 10, -4 }, { 36588, 10, -4 }, { -42096, 10, -4 }, { -49869, 10, -4 }, { -51887, 10, -4 }, { -34497, 10, -4 }, { -19944, 10, -4 }, { -28346, 10, -4 }, { -48004, 10, -4 }, { -39609, 10, -4 }, { -1695, 10, -3 }, { -34236, 10, -4 }, { 5151, 10, -4 }, { -14249, 10, -4 }, { -12929, 10, -4 }, { 36892, 10, -4 }, { 7034, 10, -4 }, { 26096, 10, -4 }, { 2321, 10, -4 }, { -14214, 10, -4 }, { 17012, 10, -4 }, { 72, 10, -3 }, { -15853, 10, -4 }, { -19692, 10, -4 }, { -3021, 10, -4 }, { -33017, 10, -4 }, { -37314, 10, -4 }, { -33985, 10, -4 } }, z { { 10971, 10, -4 }, { 19954, 10, -4 }, { -10121, 10, -4 }, { 12918, 10, -4 }, { 469, 10, -3 }, { 1194, 10, -4 }, { -4769, 10, -4 }, { -175, 10, -4 }, { 13337, 10, -4 }, { -7418, 10, -4 }, { 11789, 10, -4 }, { -8485, 10, -4 }, { 9291, 10, -4 }, { 755, 10, -4 }, { 2048, 10, -4 }, { -8591, 10, -4 }, { -1403, 10, -4 }, { -6058, 10, -4 }, { -724, 10, -4 }, { 544, 10, -4 }, { -996, 10, -4 }, { -16695, 10, -4 }, { -15429, 10, -4 }, { -391, 10, -3 }, { 9921, 10, -4 }, { -10737, 10, -4 }, { 10554, 10, -4 }, { -10105, 10, -4 }, { -13837, 10, -4 }, { -817, 10, -4 }, { 7007, 10, -4 }, { 5297, 10, -4 }, { 1275, 10, -4 }, { -6393, 10, -4 }, { 17982, 10, -4 }, { 2002, 10, -3 }, { -1879, 10, -4 }, { -17409, 10, -4 }, { 6005, 10, -4 }, { 21605, 10, -4 }, { -13746, 10, -4 }, { -14689, 10, -4 }, { 9706, 10, -4 }, { 7326, 10, -4 }, { -9657, 10, -4 }, { -546, 10, -3 }, { -23994, 10, -4 }, { -21802, 10, -4 }, { 17839, 10, -4 }, { -19147, 10, -4 }, { 19149, 10, -4 }, { -18238, 10, -4 }, { -23125, 10, -4 }, { -13526, 10, -4 }, { -143, 10, -2 }, { 8093, 10, -4 }, { -38, 10, -3 }, { -9586, 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 "001996C400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 100077, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50747, 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 { "10305334 12 17191501205647786190", "10462674 296 17624127601188083222", "10675989 125 17038374398585560101", "11204353 107 18267588091061689110", "11409948 41 17262991959168624655", "11756154 5 18409446973576371642", "12202916 173 18200295641977620102", "12422481 6 18048056335253808955", "12633257 1 18199482128322437371", "12645989 146 18271526502093346102", "12712778 12 18262223465885933714", "12788726 201 18339081472056993354", "13402501 40 18413105039507325287", "14251757 5 18334867134097599814", "14725015 67 18409727374816454911", "14866123 147 18054791685165157697", "15351339 4 18118672236975656331", "15361156 5 18130228164613857068", "16067689 391 17267805169654543302", "16112460 7 18271538571130165673", "16719943 64 18335136436799662586", "17627616 140 17901943050148758707", "19311894 1 18411140225192948043", "19611394 137 18342446042679299944", "20775438 99 17335297973760512079", "23559900 14 18335133224058708372", "25019877 29 15106286131371598173", "25025965 108 17485058840380938806", "3027735 51 18196087729679723281", "3298306 158 18263065653349120607", "3383291 50 18408877456639372187", "4015057 19 18127390436719105445", "437795 96 18196360640633726322", "4403749 210 16900996472494169417", "45266715 3 18049967204209164479", "474144 1 17460858606395548434", "508706 21 18334570291448602023", "5265222 85 18187649072246767821", "563151 74 16342556527254384170", "56633871 153 18120949553533361107", "57307002 85 17987533519848955790", "613672 6 18339626919744188816", "6371380 46 18339081493648199297", "70634741 139 18260842501136098468", "9709674 26 18194108853853090597" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62786, 10, -2 }, { 1163, 10, -2 }, { 656, 10, -2 }, { 143, 10, -2 }, { 1374, 10, -2 }, { 83, 10, -2 }, { 5, 10, -2 }, { -662, 10, -2 }, { -324, 10, -2 }, { -233, 10, -2 }, { 304, 10, -2 }, { -69, 10, -2 }, { -19, 10, -2 }, { 242, 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 { 135263, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3449, 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, 17, 71, 48, 42, 29, 66, 88, 49, 39, 37, 21, 5, 57, 12, 20, 43, 26, 25, 40, 86, 87, 62, 70, 96, 64, 100, 16, 10, 60, 30, 34, 54, 6, 18, 73, 90, 93, 102, 83, 31, 24, 33, 69, 44, 74, 89, 50, 101, 23, 41, 97, 38, 45, 75, 13, 98, 55, 82, 7, 14, 80, 65, 76, 84, 95, 79, 92, 47, 28, 99, 9, 53, 56, 2, 68, 19, 58, 3, 61, 35, 78, 59, 15, 8, 91, 63, 81, 4, 72, 94, 11, 51, 36, 32, 77, 22, 46, 27, 52, 85, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "36", "1 -0.14", "11 0.3", "12 0.3", "13 0.54", "14 0.09", "15 -0.15", "16 -0.15", "17 0.14", "18 0.1", "19 -0.14", "2 -0.57", "20 0.12", "21 0.11", "22 -0.15", "23 -0.15", "24 0.62", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "31 0.62", "32 0.15", "4 -0.57", "43 0.15", "45 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "6 -0.24", "7 -0.6" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 74, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 7 donor", "3 17 29 30 hydrophobe", "5 6 21 24 31 32 rings", "6 14 15 16 18 22 23 rings", "6 19 20 25 26 27 28 rings", "6 5 8 9 10 11 12 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 3 } }