PC-Compounds ::= { { id { id cid 10045570 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 10, 11, 16, 5, 7, 8, 6, 9, 14, 6, 30, 31, 32, 33, 10, 34, 35, 11, 36, 37, 12, 15, 38, 39, 40, 41, 13, 17, 14, 16, 42, 19, 43, 18, 20, 44, 21, 23, 20, 45, 46, 22, 24, 25, 27, 26, 47, 28, 48, 26, 49, 50, 29, 51, 29, 52, 53 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, double, single, single, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 6673, 10, -3 }, { -30752, 10, -4 }, { 39617, 10, -4 }, { 11486, 10, -4 }, { 28158, 10, -4 }, { 23015, 10, -4 }, { 50701, 10, -4 }, { 44077, 10, -4 }, { 11866, 10, -4 }, { 62575, 10, -4 }, { 56115, 10, -4 }, { -1349, 10, -4 }, { -9267, 10, -4 }, { -1479, 10, -4 }, { 22787, 10, -4 }, { -23989, 10, -4 }, { -3811, 10, -4 }, { -30918, 10, -4 }, { 20103, 10, -4 }, { 7016, 10, -4 }, { -33989, 10, -4 }, { -40728, 10, -4 }, { -34437, 10, -4 }, { -30523, 10, -4 }, { -44199, 10, -4 }, { -41068, 10, -4 }, { -43802, 10, -4 }, { -33653, 10, -4 }, { -4028, 10, -3 }, { 30735, 10, -4 }, { 2009, 10, -3 }, { 20003, 10, -4 }, { 30344, 10, -4 }, { 53749, 10, -4 }, { 48127, 10, -4 }, { 36024, 10, -4 }, { 46843, 10, -4 }, { 60195, 10, -4 }, { 71048, 10, -4 }, { 59819, 10, -4 }, { 53511, 10, -4 }, { -3723, 10, -4 }, { 33017, 10, -4 }, { -13911, 10, -4 }, { 28362, 10, -4 }, { 5179, 10, -4 }, { -32072, 10, -4 }, { -25363, 10, -4 }, { -49385, 10, -4 }, { -43808, 10, -4 }, { -4898, 10, -3 }, { -30919, 10, -4 }, { -42715, 10, -4 } }, y { { 23922, 10, -4 }, { -23383, 10, -4 }, { 15559, 10, -4 }, { -8726, 10, -4 }, { 7487, 10, -4 }, { -76, 10, -3 }, { 6995, 10, -4 }, { 24286, 10, -4 }, { -21565, 10, -4 }, { 15634, 10, -4 }, { 32513, 10, -4 }, { -25539, 10, -4 }, { -14664, 10, -4 }, { -4457, 10, -4 }, { -29881, 10, -4 }, { -1387, 10, -3 }, { -38439, 10, -4 }, { -1785, 10, -4 }, { -4263, 10, -3 }, { -46864, 10, -4 }, { 873, 10, -3 }, { 20146, 10, -4 }, { -1055, 10, -4 }, { 8167, 10, -4 }, { 2071, 10, -3 }, { 1017, 10, -3 }, { 30661, 10, -4 }, { 18707, 10, -4 }, { 29934, 10, -4 }, { 928, 10, -4 }, { 14069, 10, -4 }, { 5775, 10, -4 }, { -7795, 10, -4 }, { 17, 10, -3 }, { 1049, 10, -4 }, { 31106, 10, -4 }, { 18279, 10, -4 }, { 219, 10, -2 }, { 9266, 10, -4 }, { 38567, 10, -4 }, { 39355, 10, -4 }, { 5456, 10, -4 }, { -26673, 10, -4 }, { -4198, 10, -3 }, { -49335, 10, -4 }, { -56824, 10, -4 }, { -9186, 10, -4 }, { -416, 10, -4 }, { 29386, 10, -4 }, { 10732, 10, -4 }, { 39532, 10, -4 }, { 18148, 10, -4 }, { 38136, 10, -4 } }, z { { -632, 10, -4 }, { -2076, 10, -4 }, { 1636, 10, -4 }, { 5649, 10, -4 }, { -25, 10, -2 }, { 9263, 10, -4 }, { 608, 10, -3 }, { -9315, 10, -4 }, { 695, 10, -4 }, { 1023, 10, -3 }, { -481, 10, -3 }, { -1444, 10, -4 }, { 2404, 10, -4 }, { 6711, 10, -4 }, { -2027, 10, -4 }, { 2045, 10, -4 }, { -6549, 10, -4 }, { 6415, 10, -4 }, { -7089, 10, -4 }, { -9322, 10, -4 }, { -2373, 10, -4 }, { 2583, 10, -4 }, { 19897, 10, -4 }, { -15972, 10, -4 }, { 1618, 10, -3 }, { 24769, 10, -4 }, { -6205, 10, -4 }, { -24558, 10, -4 }, { -19684, 10, -4 }, { -10924, 10, -4 }, { -5981, 10, -4 }, { 17551, 10, -4 }, { 13283, 10, -4 }, { -196, 10, -3 }, { 14878, 10, -4 }, { -12273, 10, -4 }, { -18079, 10, -4 }, { 18913, 10, -4 }, { 1297, 10, -3 }, { -13144, 10, -4 }, { 3359, 10, -4 }, { 10427, 10, -4 }, { -37, 10, -3 }, { -8379, 10, -4 }, { -9324, 10, -4 }, { -13266, 10, -4 }, { 26717, 10, -4 }, { -20206, 10, -4 }, { 20207, 10, -4 }, { 35264, 10, -4 }, { -2613, 10, -4 }, { -35055, 10, -4 }, { -26375, 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 "0099488200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 759749, 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 { 45792, 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 { "10165383 225 18200043953020846947", "10369192 42 18269291186321320584", "105312 117 18271530900650494084", "12107183 9 18337380618301006386", "12128747 34 16444737247800126008", "12422481 6 17968366867550186180", "13911987 19 18341611538048026385", "14713325 29 18192437578355651427", "14790565 3 18341619243625024224", "15081414 286 17837781023403519838", "15131766 46 18201999885813634337", "15163728 17 18412553119372603438", "15324884 4 17680447563142540943", "15513586 35 17465116220271712712", "16988056 13 17688579464683220196", "16992828 155 18114737269612551548", "18393751 57 18114192972885972251", "19246450 95 17826199979935374336", "19309040 13 18129383709471520373", "21033648 29 17751084605026151621", "23559900 14 18125156026790365970", "24771750 20 18269575895973187638", "25019877 29 17699593603519366503", "283562 15 18269552922087787923", "3459 39 18341319089941376328", "469060 322 18263935504596492611", "5081480 168 17981906145642974454", "5252454 2 18271812323786949809", "5372103 7 17170361102155940349", "57527358 35 16014038821001496767", "57724786 102 18124601877467137913", "581034 39 18336556026706596332", "6034566 193 18411418440330970608", "613672 6 8214156161070341456", "6608658 132 17755311411038190588", "7399639 24 18262818331863203131", "9862522 239 18260544567058634692", "9981440 41 18411423942137208850" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57511, 10, -2 }, { 1279, 10, -2 }, { 569, 10, -2 }, { 176, 10, -2 }, { 1399, 10, -2 }, { 519, 10, -2 }, { -3, 10, -2 }, { -1821, 10, -2 }, { -141, 10, -2 }, { 414, 10, -2 }, { 26, 10, -1 }, { -284, 10, -2 }, { -11, 10, -1 }, { 117, 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 { 1278151, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3081, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 63, 98, 119, 112, 122, 95, 2, 115, 47, 114, 105, 3, 107, 152, 81, 84, 51, 102, 164, 108, 146, 7, 157, 166, 64, 53, 147, 17, 65, 126, 96, 116, 57, 87, 28, 75, 130, 5, 118, 74, 92, 39, 89, 61, 121, 21, 4, 158, 134, 167, 155, 120, 143, 136, 148, 111, 41, 12, 62, 36, 59, 133, 169, 55, 163, 170, 66, 68, 127, 149, 48, 82, 30, 161, 156, 142, 159, 138, 85, 123, 52, 128, 140, 93, 11, 101, 145, 137, 129, 24, 150, 35, 162, 77, 104, 49, 58, 151, 42, 67, 43, 110, 76, 10, 71, 15, 37, 86, 165, 113, 124, 90, 6, 154, 22, 91, 160, 83, 72, 135, 19, 168, 14, 80, 60, 106, 25, 139, 46, 27, 32, 141, 38, 31, 40, 18, 132, 73, 23, 50, 103, 33, 88, 20, 94, 54, 9, 56, 79, 69, 131, 44, 70, 109, 125, 8, 13, 78, 99, 26, 100, 29, 16, 34, 153, 117, 144, 97 } } } } }, 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 -0.56", "10 0.28", "11 0.28", "13 -0.09", "14 -0.3", "15 -0.15", "16 0.57", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "4 0.05", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.27", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.26", "7 0.27", "8 0.27", "9 -0.15" } }, { 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 { 62, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "5 4 9 12 13 14 rings", "6 1 3 7 8 10 11 rings", "6 18 21 22 23 25 26 rings", "6 21 22 24 27 28 29 rings", "6 9 12 15 17 19 20 rings" } } }, count { heavy-atom 29, 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 1 } } }