PC-Compounds ::= { { id { id cid 46903638 }, 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 }, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 21, 26, 27, 26, 9, 10, 42, 11, 20, 21, 21, 25, 25, 26, 52, 9, 11, 34, 35, 36, 37, 12, 38, 39, 40, 41, 13, 15, 14, 16, 17, 19, 18, 43, 22, 44, 18, 45, 46, 23, 47, 24, 48, 23, 49, 50, 25, 51, 28, 53, 54, 29, 30, 31, 55, 32, 56, 33, 57, 33, 58, 59 }, order { double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -358, 10, -4 }, { -5414, 10, -3 }, { -38898, 10, -4 }, { 37072, 10, -4 }, { -178, 10, -4 }, { -18124, 10, -4 }, { -35787, 10, -4 }, { 24084, 10, -4 }, { 25911, 10, -4 }, { 38487, 10, -4 }, { 1241, 10, -3 }, { 49966, 10, -4 }, { 63288, 10, -4 }, { 7369, 10, -3 }, { 46944, 10, -4 }, { 66514, 10, -4 }, { 70464, 10, -4 }, { 57173, 10, -4 }, { 87013, 10, -4 }, { -6763, 10, -4 }, { -5968, 10, -4 }, { 79805, 10, -4 }, { 90035, 10, -4 }, { -18451, 10, -4 }, { -23778, 10, -4 }, { -42556, 10, -4 }, { -62309, 10, -4 }, { -74547, 10, -4 }, { -74428, 10, -4 }, { -86042, 10, -4 }, { -85806, 10, -4 }, { -97421, 10, -4 }, { -97303, 10, -4 }, { 22714, 10, -4 }, { 33284, 10, -4 }, { 27551, 10, -4 }, { 16741, 10, -4 }, { 29188, 10, -4 }, { 39649, 10, -4 }, { 14345, 10, -4 }, { 11781, 10, -4 }, { 35536, 10, -4 }, { 3666, 10, -3 }, { 58954, 10, -4 }, { 78299, 10, -4 }, { 54817, 10, -4 }, { 9517, 10, -3 }, { -1861, 10, -4 }, { 8217, 10, -3 }, { 10038, 10, -3 }, { -23638, 10, -4 }, { -40111, 10, -4 }, { -65172, 10, -4 }, { -56635, 10, -4 }, { -65525, 10, -4 }, { -86251, 10, -4 }, { -85713, 10, -4 }, { -106371, 10, -4 }, { -106161, 10, -4 } }, y { { -27259, 10, -4 }, { 102, 10, -3 }, { -6079, 10, -4 }, { -6627, 10, -4 }, { -29249, 10, -4 }, { -1839, 10, -3 }, { -9662, 10, -4 }, { -27096, 10, -4 }, { -14972, 10, -4 }, { 4931, 10, -4 }, { -36184, 10, -4 }, { 13693, 10, -4 }, { 10219, 10, -4 }, { 18945, 10, -4 }, { 256, 10, -2 }, { -1723, 10, -4 }, { 30887, 10, -4 }, { 3418, 10, -3 }, { 15471, 10, -4 }, { -26605, 10, -4 }, { -25054, 10, -4 }, { -5015, 10, -4 }, { 3565, 10, -4 }, { -20217, 10, -4 }, { -16215, 10, -4 }, { -5027, 10, -4 }, { 6379, 10, -4 }, { 12617, 10, -4 }, { 26072, 10, -4 }, { 4959, 10, -4 }, { 3187, 10, -3 }, { 10756, 10, -4 }, { 24212, 10, -4 }, { -23595, 10, -4 }, { -33081, 10, -4 }, { -18544, 10, -4 }, { -8969, 10, -4 }, { 10782, 10, -4 }, { 1835, 10, -4 }, { -40587, 10, -4 }, { -44561, 10, -4 }, { -345, 10, -3 }, { 28342, 10, -4 }, { -8794, 10, -4 }, { 37743, 10, -4 }, { 43445, 10, -4 }, { 22027, 10, -4 }, { -30049, 10, -4 }, { -14283, 10, -4 }, { 995, 10, -4 }, { -18119, 10, -4 }, { -8027, 10, -4 }, { -1631, 10, -4 }, { 13879, 10, -4 }, { 32136, 10, -4 }, { -5538, 10, -4 }, { 42345, 10, -4 }, { 4792, 10, -4 }, { 28725, 10, -4 } }, z { { 17061, 10, -4 }, { 1063, 10, -4 }, { 16721, 10, -4 }, { -4836, 10, -4 }, { -5975, 10, -4 }, { 6002, 10, -4 }, { -603, 10, -3 }, { -9838, 10, -4 }, { -661, 10, -4 }, { 3997, 10, -4 }, { -6038, 10, -4 }, { 4, 10, -3 }, { 2814, 10, -4 }, { -1178, 10, -4 }, { -6574, 10, -4 }, { 9463, 10, -4 }, { -7827, 10, -4 }, { -105, 10, -2 }, { 1595, 10, -4 }, { -17928, 10, -4 }, { 6314, 10, -4 }, { 12136, 10, -4 }, { 8211, 10, -4 }, { -18512, 10, -4 }, { -5404, 10, -4 }, { 5056, 10, -4 }, { 11534, 10, -4 }, { 5494, 10, -4 }, { 1818, 10, -4 }, { 3558, 10, -4 }, { -3794, 10, -4 }, { -2054, 10, -4 }, { -573, 10, -3 }, { -20153, 10, -4 }, { -9798, 10, -4 }, { 9577, 10, -4 }, { -679, 10, -4 }, { 3822, 10, -4 }, { 14462, 10, -4 }, { 381, 10, -3 }, { -13096, 10, -4 }, { -14406, 10, -4 }, { -8782, 10, -4 }, { 12751, 10, -4 }, { -1099, 10, -3 }, { -15656, 10, -4 }, { -1381, 10, -4 }, { -26969, 10, -4 }, { 17283, 10, -4 }, { 10295, 10, -4 }, { -2776, 10, -3 }, { -15085, 10, -4 }, { 18463, 10, -4 }, { 17184, 10, -4 }, { 3258, 10, -4 }, { 6363, 10, -4 }, { -6661, 10, -4 }, { -3567, 10, -4 }, { -10102, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CBB15600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 805374, 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 { 50822, 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 { "10190108 129 16950277391794653496", "10280341 67 18201709700157482896", "10533779 1 18272081717031927312", "12013929 112 18129119913302030078", "12098696 120 18272094893732394050", "12522641 24 17750512867158927459", "12522641 68 18060700611071939367", "12838862 33 18060129934239243048", "13248334 5 18124881153215942831", "14117953 113 18342746208826492628", "14747282 540 18409172117250480964", "15131766 46 18341885316827957863", "15350500 55 18409731742676687245", "15840311 113 18339646641875491567", "15890870 6 18413671313844548200", "16087824 20 18410293619316215028", "19302320 297 18333733528977373196", "20691028 202 18266457792639180708", "21585482 111 18409448047244732565", "21647283 7 18114751537150555817", "23516275 100 18335422340188947141", "24771293 8 18333449846724582591", "2851757 15 18408890637566780579", "4169191 19 18341898459908223737", "4258327 124 18201720648778076199", "4760202 70 10015579558900687954", "5372103 7 18412265021688268969", "54039377 194 7853571318625023937", "58260988 647 9871742495410566727", "6698420 124 18041277772710896626", "99344 41 18410576184808164301" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64159, 10, -2 }, { 3544, 10, -2 }, { 451, 10, -2 }, { 13, 10, -1 }, { 3404, 10, -2 }, { 55, 10, -2 }, { -6, 10, -2 }, { -4126, 10, -2 }, { 464, 10, -2 }, { -38, 10, -2 }, { -168, 10, -2 }, { -13, 10, -2 }, { 64, 10, -2 }, { -11, 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 { 1382808, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3496, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 114, 89, 120, 49, 133, 57, 78, 138, 132, 88, 135, 42, 117, 11, 40, 134, 123, 22, 32, 112, 126, 95, 83, 55, 75, 81, 21, 137, 85, 100, 129, 136, 82, 6, 43, 10, 64, 50, 91, 104, 109, 106, 5, 105, 51, 97, 111, 94, 118, 84, 122, 101, 73, 53, 26, 125, 54, 17, 96, 47, 98, 65, 93, 131, 62, 25, 9, 66, 28, 30, 103, 71, 67, 23, 44, 31, 130, 52, 45, 56, 13, 99, 68, 90, 110, 48, 24, 3, 115, 18, 34, 74, 107, 124, 92, 113, 19, 128, 102, 127, 16, 39, 2, 79, 61, 76, 80, 59, 20, 27, 87, 15, 33, 60, 37, 121, 58, 116, 38, 70, 69, 14, 63, 119, 72, 35, 41, 36, 46, 77, 4, 86, 29, 7, 108, 8 } } } } }, 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 0.41", "11 0.3", "12 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.04", "21 0.84", "22 -0.15", "23 -0.15", "24 -0.14", "25 0.5", "26 0.78", "27 0.42", "28 -0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.9", "42 0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.47", "50 0.15", "51 0.15", "52 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "7 -0.49", "9 0.27" } }, { 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 { 11, 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 { "10", "1 1 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 6 donor", "1 7 donor", "6 12 13 14 15 17 18 rings", "6 13 14 16 19 22 23 rings", "6 28 29 30 31 32 33 rings", "6 5 6 20 21 24 25 rings" } } }, count { heavy-atom 33, 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 4 } } }