PC-Compounds ::= { { id { id cid 46266386 }, 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, 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, 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, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 34, 34, 34 }, aid2 { 12, 20, 30, 34, 27, 9, 12, 13, 10, 14, 15, 27, 44, 20, 26, 45, 14, 16, 11, 12, 15, 17, 20, 35, 36, 18, 21, 22, 37, 19, 38, 24, 39, 23, 25, 23, 40, 24, 41, 42, 43, 46, 47, 48, 28, 29, 32, 30, 49, 31, 50, 33, 33, 51, 53, 54, 55, 52, 56, 57, 58 }, order { double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 12133, 10, -4 }, { -20414, 10, -4 }, { -83631, 10, -4 }, { 72272, 10, -4 }, { -74, 10, -4 }, { 23119, 10, -4 }, { 49237, 10, -4 }, { -35497, 10, -4 }, { 23, 10, -3 }, { 22933, 10, -4 }, { 34799, 10, -4 }, { 11071, 10, -4 }, { -12049, 10, -4 }, { 11947, 10, -4 }, { 47391, 10, -4 }, { -10681, 10, -4 }, { 33194, 10, -4 }, { 12624, 10, -4 }, { 44182, 10, -4 }, { -22938, 10, -4 }, { 5838, 10, -3 }, { -9899, 10, -4 }, { 56775, 10, -4 }, { 1762, 10, -4 }, { 4248, 10, -3 }, { -48116, 10, -4 }, { 61112, 10, -4 }, { -59792, 10, -4 }, { -4888, 10, -3 }, { -72232, 10, -4 }, { -61321, 10, -4 }, { 58883, 10, -4 }, { -72998, 10, -4 }, { -96006, 10, -4 }, { -15178, 10, -4 }, { -9892, 10, -4 }, { -19989, 10, -4 }, { 23408, 10, -4 }, { 21689, 10, -4 }, { 68446, 10, -4 }, { -18402, 10, -4 }, { 6541, 10, -3 }, { 2401, 10, -4 }, { 40905, 10, -4 }, { -35878, 10, -4 }, { 43682, 10, -4 }, { 3257, 10, -3 }, { 49837, 10, -4 }, { -59275, 10, -4 }, { -403, 10, -2 }, { -61919, 10, -4 }, { -8232, 10, -3 }, { 68408, 10, -4 }, { 52085, 10, -4 }, { 5458, 10, -3 }, { -97408, 10, -4 }, { -97023, 10, -4 }, { -104011, 10, -4 } }, y { { 14445, 10, -4 }, { 10929, 10, -4 }, { -623, 10, -4 }, { -9036, 10, -4 }, { -3745, 10, -4 }, { -10201, 10, -4 }, { -8041, 10, -4 }, { 1468, 10, -4 }, { -15604, 10, -4 }, { 711, 10, -4 }, { 9563, 10, -4 }, { 4563, 10, -4 }, { -442, 10, -4 }, { -18604, 10, -4 }, { 504, 10, -3 }, { -24408, 10, -4 }, { 22659, 10, -4 }, { -30315, 10, -4 }, { 31231, 10, -4 }, { 4752, 10, -4 }, { 13613, 10, -4 }, { -36037, 10, -4 }, { 26708, 10, -4 }, { -39004, 10, -4 }, { 45231, 10, -4 }, { 4504, 10, -4 }, { -1409, 10, -3 }, { 397, 10, -4 }, { 11588, 10, -4 }, { 3374, 10, -4 }, { 14565, 10, -4 }, { -28416, 10, -4 }, { 10456, 10, -4 }, { 2768, 10, -4 }, { -9143, 10, -4 }, { 756, 10, -3 }, { -22627, 10, -4 }, { 26195, 10, -4 }, { -32705, 10, -4 }, { 10917, 10, -4 }, { -42775, 10, -4 }, { 33296, 10, -4 }, { -48042, 10, -4 }, { -1387, 10, -3 }, { -3681, 10, -4 }, { 45613, 10, -4 }, { 49118, 10, -4 }, { 51933, 10, -4 }, { -5131, 10, -4 }, { 15096, 10, -4 }, { 20082, 10, -4 }, { 13104, 10, -4 }, { -3298, 10, -3 }, { -28755, 10, -4 }, { -34075, 10, -4 }, { 13618, 10, -4 }, { -2033, 10, -4 }, { -1183, 10, -4 } }, z { { 14017, 10, -4 }, { -584, 10, -3 }, { 10992, 10, -4 }, { 11177, 10, -4 }, { 6021, 10, -4 }, { -8706, 10, -4 }, { 6278, 10, -4 }, { 9485, 10, -4 }, { -1813, 10, -4 }, { -1744, 10, -4 }, { -2223, 10, -4 }, { 685, 10, -3 }, { 13664, 10, -4 }, { -8849, 10, -4 }, { 1719, 10, -4 }, { -2613, 10, -4 }, { -6748, 10, -4 }, { -16531, 10, -4 }, { -7335, 10, -4 }, { 4452, 10, -4 }, { 1134, 10, -4 }, { -10297, 10, -4 }, { -3392, 10, -4 }, { -17252, 10, -4 }, { -12183, 10, -4 }, { 3845, 10, -4 }, { 10561, 10, -4 }, { 10276, 10, -4 }, { -8147, 10, -4 }, { 4716, 10, -4 }, { -13706, 10, -4 }, { 14717, 10, -4 }, { -7276, 10, -4 }, { 4751, 10, -4 }, { 19532, 10, -4 }, { 20838, 10, -4 }, { 2669, 10, -4 }, { -9918, 10, -4 }, { -22047, 10, -4 }, { 3981, 10, -4 }, { -10819, 10, -4 }, { -3827, 10, -4 }, { -23235, 10, -4 }, { 6511, 10, -4 }, { 18254, 10, -4 }, { -23055, 10, -4 }, { -9601, 10, -4 }, { -7607, 10, -4 }, { 19627, 10, -4 }, { -13707, 10, -4 }, { -23046, 10, -4 }, { -12147, 10, -4 }, { 17548, 10, -4 }, { 23277, 10, -4 }, { 6405, 10, -4 }, { 4224, 10, -4 }, { -5041, 10, -4 }, { 11092, 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 "02C1F81200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1228524, 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 { 55853, 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 { "11135926 11 18131343078310601055", "11719270 70 18272931596427872579", "11991303 11 18340768260043045607", "12107183 9 18410567371799088538", "12128747 34 16951118444431744306", "12422481 6 18113336439888975893", "13150687 139 18272384082860752710", "13540713 5 18195517324222199910", "13583140 156 18041573537180535106", "13911987 19 18200890576895554473", "14117953 113 18343304739374195558", "14767858 380 17775006795475856097", "15131766 46 17607255539208741772", "15183329 4 16272214102462638509", "16728300 4 17754155515386123330", "19301679 30 17899683567820269122", "19302320 297 18410014346923952389", "19319366 153 18060134306722153047", "20157964 124 18409451388391126240", "20511986 3 18270674411505640832", "20715895 44 18413671318466348884", "20721686 124 18335978662854543919", "21781055 127 17489044673389363618", "22149856 69 17560537105597692907", "23569917 315 18131356275923156518", "249057 3 18411700998425442772", "27425 322 17968939832950461200", "2838139 119 18261104184486868493", "3044373 193 18259990370412209624", "3178227 256 18411698759940607139", "4017518 198 17703793605537413518", "4340502 62 18130787841242873311", "4625314 4 18259982683296326057", "6058803 2 18050272972196413758", "6371009 1 18272650121498609072", "6898599 12 17909555291444284436" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6563, 10, -1 }, { 2196, 10, -2 }, { 419, 10, -2 }, { 141, 10, -2 }, { 3826, 10, -2 }, { 76, 10, -2 }, { -9, 10, -2 }, { -985, 10, -2 }, { 572, 10, -2 }, { -743, 10, -2 }, { -256, 10, -2 }, { -12, 10, -2 }, { 58, 10, -2 }, { -178, 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 { 1429906, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3543, 10, -1 } } } } }, 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, 49, 74, 79, 26, 52, 39, 147, 156, 108, 90, 11, 162, 113, 151, 119, 35, 46, 150, 132, 148, 117, 67, 146, 33, 101, 37, 61, 106, 59, 107, 80, 115, 88, 135, 20, 83, 60, 176, 123, 142, 161, 15, 172, 86, 145, 167, 111, 109, 166, 140, 175, 64, 41, 120, 170, 164, 94, 143, 5, 105, 29, 110, 155, 71, 82, 65, 10, 136, 63, 169, 139, 77, 124, 157, 34, 134, 78, 116, 57, 91, 31, 127, 81, 133, 154, 131, 45, 92, 27, 87, 66, 173, 100, 171, 159, 163, 62, 128, 95, 21, 9, 141, 126, 104, 158, 28, 103, 2, 93, 102, 58, 48, 4, 50, 99, 121, 165, 32, 137, 22, 24, 125, 51, 44, 122, 47, 98, 54, 174, 130, 72, 12, 14, 85, 129, 3, 55, 13, 84, 114, 118, 153, 152, 38, 89, 53, 112, 144, 96, 8, 6, 18, 56, 40, 25, 76, 36, 7, 70, 69, 73, 19, 138, 16, 42, 168, 149, 30, 160, 43, 97, 17, 68, 75, 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 { "47", "1 -0.57", "10 0.36", "11 0.09", "12 0.63", "13 0.36", "14 0.18", "15 0.12", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.57", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "26 0.12", "27 0.57", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 -0.15", "32 0.06", "33 -0.15", "34 0.28", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.37", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "6 -0.63", "7 -0.55", "8 -0.55", "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 { 8, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 11 15 17 19 21 23 rings", "6 26 28 29 30 31 33 rings", "6 5 6 9 10 12 14 rings", "6 9 14 16 18 22 24 rings" } } }, count { heavy-atom 34, 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 16 } } }