PC-Compounds ::= { { id { id cid 9467986 }, 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 }, element { s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 19, 19, 19, 19, 20, 20, 21, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 21, 22, 15, 23, 25, 28, 24, 11, 15, 32, 18, 22, 22, 23, 40, 20, 24, 41, 11, 12, 13, 16, 15, 29, 30, 14, 31, 17, 18, 17, 33, 34, 21, 20, 23, 35, 36, 37, 38, 39, 25, 26, 27, 42, 28, 43, 44 }, order { single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 8485, 10, -4 }, { 84535, 10, -4 }, { -18237, 10, -4 }, { -49665, 10, -4 }, { -64672, 10, -4 }, { 61392, 10, -4 }, { 7945, 10, -4 }, { -12421, 10, -4 }, { -46886, 10, -4 }, { 5379, 10, -3 }, { 50061, 10, -4 }, { 68672, 10, -4 }, { 44255, 10, -4 }, { 30834, 10, -4 }, { 73007, 10, -4 }, { 369, 10, -2 }, { 27193, 10, -4 }, { 20618, 10, -4 }, { -34826, 10, -4 }, { -44583, 10, -4 }, { 22827, 10, -4 }, { 687, 10, -4 }, { -20993, 10, -4 }, { -57079, 10, -4 }, { -58379, 10, -4 }, { -67058, 10, -4 }, { -63517, 10, -4 }, { -52883, 10, -4 }, { 72983, 10, -4 }, { 7169, 10, -3 }, { 4741, 10, -3 }, { 61134, 10, -4 }, { 34131, 10, -4 }, { 16757, 10, -4 }, { -3364, 10, -3 }, { -38787, 10, -4 }, { -5411, 10, -3 }, { -40639, 10, -4 }, { 31702, 10, -4 }, { -16144, 10, -4 }, { -40855, 10, -4 }, { -74985, 10, -4 }, { -68135, 10, -4 }, { -46813, 10, -4 } }, y { { 34568, 10, -4 }, { -18523, 10, -4 }, { 7106, 10, -4 }, { -22464, 10, -4 }, { 9023, 10, -4 }, { -2256, 10, -3 }, { 12706, 10, -4 }, { 25557, 10, -4 }, { 28, 10, -2 }, { -1554, 10, -4 }, { -1481, 10, -3 }, { -354, 10, -4 }, { 8143, 10, -4 }, { 4213, 10, -4 }, { -14775, 10, -4 }, { -18955, 10, -4 }, { -922, 10, -3 }, { 14009, 10, -4 }, { 24006, 10, -4 }, { 15933, 10, -4 }, { 25194, 10, -4 }, { 22982, 10, -4 }, { 17671, 10, -4 }, { 166, 10, -4 }, { -13815, 10, -4 }, { -19438, 10, -4 }, { -3314, 10, -3 }, { -34468, 10, -4 }, { 2943, 10, -4 }, { 6091, 10, -4 }, { 18428, 10, -4 }, { -32537, 10, -4 }, { -29307, 10, -4 }, { -12287, 10, -4 }, { 33983, 10, -4 }, { 25242, 10, -4 }, { 21276, 10, -4 }, { 14573, 10, -4 }, { 28385, 10, -4 }, { 34133, 10, -4 }, { -479, 10, -3 }, { -14622, 10, -4 }, { -41056, 10, -4 }, { -4283, 10, -3 } }, z { { 14041, 10, -4 }, { -4836, 10, -4 }, { -12452, 10, -4 }, { -2833, 10, -4 }, { 2107, 10, -4 }, { -3877, 10, -4 }, { 257, 10, -4 }, { 1045, 10, -4 }, { -11041, 10, -4 }, { 394, 10, -4 }, { -168, 10, -3 }, { -477, 10, -4 }, { 2804, 10, -4 }, { 3086, 10, -4 }, { -3345, 10, -4 }, { -1455, 10, -4 }, { 975, 10, -4 }, { 5562, 10, -4 }, { -7978, 10, -4 }, { -16435, 10, -4 }, { 13299, 10, -4 }, { 4071, 10, -4 }, { -6871, 10, -4 }, { -1864, 10, -4 }, { 2476, 10, -4 }, { 11076, 10, -4 }, { 11286, 10, -4 }, { 2664, 10, -4 }, { 9009, 10, -4 }, { -8772, 10, -4 }, { 4222, 10, -4 }, { -5621, 10, -4 }, { -3073, 10, -4 }, { 1246, 10, -4 }, { -12362, 10, -4 }, { 2175, 10, -4 }, { -17236, 10, -4 }, { -26565, 10, -4 }, { 18585, 10, -4 }, { 5044, 10, -4 }, { -14085, 10, -4 }, { 16616, 10, -4 }, { 17007, 10, -4 }, { -489, 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 "0090785200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 50754, 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 { 55914, 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 { "10049733 31 17899152778276479555", "10391435 84 18336816563559820769", "10462674 296 17911506911836523919", "11393246 34 18411132580989534815", "11621639 307 13479675505197653575", "117089 54 18189904291445270427", "11756154 5 18412818084125769506", "11963148 33 18261948545272832370", "12342043 65 18337387262125081865", "12539747 164 18054519006487145608", "12643181 29 18334853897271656845", "12717326 120 18187355576320857482", "13402501 40 18409729577739266275", "1361 87 18335409176308206997", "13673619 4 18408041831780406645", "13690498 29 17894909612400875821", "13782708 43 18334007319777095073", "14178184 131 18201716292879950519", "14251751 18 18334296478808845157", "14251764 30 18409166632033216085", "14420673 8 18410013252371819403", "14556957 393 14273995725006370103", "14950920 106 17631739408564382107", "15019793 15 18052534658260345375", "15350500 55 9871749083668533914", "15351339 4 18114452371261984899", "15352257 5 18409166619190369231", "15361156 5 17968105248186556245", "15510800 12 18336816602821103375", "17627616 140 17895746284804633043", "18608769 82 18408321098790538078", "19246450 95 17131562631114859385", "19611394 137 18413393137629808078", "20621476 21 18408322202992518669", "21095086 4 18262243338937495939", "21196832 93 18335143107110336870", "21267235 1 18130505233154458092", "21307412 95 18261942030296970341", "21623969 137 18131352994535525734", "21796203 349 17561088050426600096", "22122407 14 12247096680781340398", "22149856 69 18201727245336160048", "23559900 14 18335690672755031461", "25269216 80 16153427269008274107", "2747138 104 18130783431113151424", "2748736 6 9439412302380243083", "2838139 119 9151165446270140145", "3089732 80 18336543906520103939", "3525247 94 18261110722614535402", "4073 2 18410007706736051729", "4107672 100 17822006463661199645", "437795 70 18040999604621744123", "439807 62 18407761425917892541", "4435113 14 18336275629862291171", "4461854 278 17346878953868908702", "46194498 28 18113610214565208308", "484989 97 18410014347351239634", "54039377 194 18343024380978387462", "54583773 228 18335146423663691028", "636775 8 18341903948913208718", "8863177 126 18411415159129041193", "999808 66 18342457027986966927" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53668, 10, -2 }, { 228, 10, -1 }, { 421, 10, -2 }, { 112, 10, -2 }, { 384, 10, -2 }, { 25, 10, -2 }, { -1, 10, -2 }, { 2285, 10, -2 }, { 74, 10, -2 }, { -374, 10, -2 }, { -113, 10, -2 }, { -114, 10, -2 }, { -51, 10, -2 }, { 37, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1166617, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2958, 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, 125, 107, 24, 140, 56, 161, 35, 77, 151, 27, 100, 149, 104, 141, 45, 102, 145, 123, 73, 122, 26, 165, 89, 153, 51, 42, 30, 115, 7, 69, 137, 103, 152, 63, 48, 101, 126, 46, 131, 79, 142, 99, 148, 3, 53, 158, 83, 65, 136, 20, 144, 95, 23, 135, 159, 86, 47, 40, 117, 96, 78, 76, 43, 146, 106, 49, 133, 91, 82, 41, 50, 5, 157, 54, 113, 155, 22, 62, 116, 16, 28, 163, 84, 6, 64, 139, 29, 127, 93, 129, 143, 57, 80, 4, 44, 8, 154, 68, 98, 21, 92, 71, 94, 124, 31, 150, 39, 130, 13, 67, 128, 120, 160, 2, 134, 58, 18, 32, 118, 59, 87, 97, 61, 12, 110, 38, 85, 36, 37, 119, 109, 17, 81, 33, 60, 164, 52, 25, 55, 34, 105, 19, 74, 14, 114, 147, 11, 10, 66, 121, 72, 88, 138, 156, 111, 15, 132, 112, 108, 162, 9, 75, 90, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 -0.14", "11 0.12", "12 0.2", "13 -0.15", "14 0.05", "15 0.57", "16 -0.15", "17 -0.15", "18 0.17", "19 0.06", "2 -0.57", "20 0.3", "21 -0.11", "22 0.44", "23 0.57", "24 0.71", "25 0.05", "26 -0.15", "27 -0.15", "28 -0.01", "3 -0.57", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "39 0.15", "4 -0.28", "40 0.37", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.55", "7 -0.57", "8 -0.49", "9 -0.73" } }, { 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 { 84, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "1 9 donor", "5 1 7 18 21 22 rings", "5 4 25 26 27 28 rings", "5 6 10 11 12 15 rings", "6 10 11 13 14 16 17 rings" } } }, count { heavy-atom 28, 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 18 } } }