PC-Compounds ::= { { id { id cid 42216585 }, 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 }, element { o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 26, 26, 26 }, aid2 { 15, 18, 15, 25, 13, 14, 16, 24, 25, 53, 8, 9, 10, 27, 8, 11, 12, 15, 28, 29, 10, 30, 31, 32, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 17, 42, 43, 19, 20, 21, 44, 45, 22, 46, 23, 47, 48, 49, 50, 24, 51, 24, 52, 26, 54, 55, 56 }, order { single, single, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -41143, 10, -4 }, { -40343, 10, -4 }, { 6712, 10, -3 }, { -1248, 10, -4 }, { 59832, 10, -4 }, { -48362, 10, -4 }, { -28073, 10, -4 }, { -36203, 10, -4 }, { -47583, 10, -4 }, { -55219, 10, -4 }, { -23357, 10, -4 }, { -15839, 10, -4 }, { -12674, 10, -4 }, { -5422, 10, -4 }, { -37216, 10, -4 }, { 9114, 10, -4 }, { 22533, 10, -4 }, { -49765, 10, -4 }, { 29971, 10, -4 }, { 27529, 10, -4 }, { -53198, 10, -4 }, { 42403, 10, -4 }, { 3996, 10, -3 }, { 47398, 10, -4 }, { 68659, 10, -4 }, { 81125, 10, -4 }, { -55004, 10, -4 }, { -30093, 10, -4 }, { -39444, 10, -4 }, { -5326, 10, -3 }, { -38395, 10, -4 }, { -50997, 10, -4 }, { -66032, 10, -4 }, { -19136, 10, -4 }, { -3164, 10, -3 }, { -18762, 10, -4 }, { -10973, 10, -4 }, { -16962, 10, -4 }, { -9331, 10, -4 }, { 3083, 10, -4 }, { -9488, 10, -4 }, { 10359, 10, -4 }, { 633, 10, -3 }, { -58927, 10, -4 }, { -44663, 10, -4 }, { 26174, 10, -4 }, { 21839, 10, -4 }, { -44114, 10, -4 }, { -58141, 10, -4 }, { -59795, 10, -4 }, { 47572, 10, -4 }, { 43728, 10, -4 }, { 62771, 10, -4 }, { 86201, 10, -4 }, { 78475, 10, -4 }, { 87912, 10, -4 } }, y { { -15556, 10, -4 }, { -8547, 10, -4 }, { 17147, 10, -4 }, { 2014, 10, -4 }, { -5271, 10, -4 }, { 17367, 10, -4 }, { 3613, 10, -4 }, { 11544, 10, -4 }, { 31015, 10, -4 }, { 28985, 10, -4 }, { 13065, 10, -4 }, { -2253, 10, -4 }, { 6772, 10, -4 }, { -8004, 10, -4 }, { -7432, 10, -4 }, { -3448, 10, -4 }, { -393, 10, -3 }, { -26362, 10, -4 }, { 7764, 10, -4 }, { -16068, 10, -4 }, { -34388, 10, -4 }, { 7318, 10, -4 }, { -16515, 10, -4 }, { -4823, 10, -4 }, { 5325, 10, -4 }, { 667, 10, -4 }, { 10042, 10, -4 }, { 19508, 10, -4 }, { 5308, 10, -4 }, { 32755, 10, -4 }, { 36706, 10, -4 }, { 33047, 10, -4 }, { 2941, 10, -3 }, { 22231, 10, -4 }, { 16094, 10, -4 }, { -10077, 10, -4 }, { 5594, 10, -4 }, { -1386, 10, -4 }, { 14463, 10, -4 }, { -11254, 10, -4 }, { -16939, 10, -4 }, { 2919, 10, -4 }, { -13323, 10, -4 }, { -2235, 10, -3 }, { -32772, 10, -4 }, { 17277, 10, -4 }, { -25252, 10, -4 }, { -38309, 10, -4 }, { -2806, 10, -3 }, { -42751, 10, -4 }, { 16772, 10, -4 }, { -26045, 10, -4 }, { -14493, 10, -4 }, { -6931, 10, -4 }, { -3542, 10, -4 }, { 911, 10, -3 } }, z { { 705, 10, -3 }, { -14949, 10, -4 }, { 6586, 10, -4 }, { -9991, 10, -4 }, { 6984, 10, -4 }, { 5824, 10, -4 }, { 2278, 10, -4 }, { 12184, 10, -4 }, { -362, 10, -4 }, { 12395, 10, -4 }, { -8906, 10, -4 }, { 9529, 10, -4 }, { -17887, 10, -4 }, { -104, 10, -4 }, { -3172, 10, -4 }, { -18754, 10, -4 }, { -11944, 10, -4 }, { 335, 10, -3 }, { -10353, 10, -4 }, { -7227, 10, -4 }, { 15718, 10, -4 }, { -4045, 10, -4 }, { -918, 10, -4 }, { 673, 10, -4 }, { 9473, 10, -4 }, { 16569, 10, -4 }, { 1409, 10, -4 }, { 16661, 10, -4 }, { 2062, 10, -3 }, { -9422, 10, -4 }, { 295, 10, -4 }, { 21504, 10, -4 }, { 11908, 10, -4 }, { -4561, 10, -4 }, { -15415, 10, -4 }, { 16639, 10, -4 }, { 15495, 10, -4 }, { -23835, 10, -4 }, { -24964, 10, -4 }, { 5987, 10, -4 }, { -5022, 10, -4 }, { -27629, 10, -4 }, { -22684, 10, -4 }, { -1124, 10, -4 }, { -3927, 10, -4 }, { -1399, 10, -3 }, { -8401, 10, -4 }, { 20408, 10, -4 }, { 23164, 10, -4 }, { 13249, 10, -4 }, { -3183, 10, -4 }, { 271, 10, -3 }, { 10137, 10, -4 }, { 10559, 10, -4 }, { 26309, 10, -4 }, { 18068, 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 "02842C8900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 641592, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10 15 17917711309816523674", "10554248 39 15051737439746487388", "11315181 36 18187081788507144685", "12403259 118 18342461460430594444", "12523318 42 18340775909580019179", "12596602 18 18413106156884436290", "12616971 3 16950576466566187711", "12633257 1 18040159517640060020", "13073987 5 18411421704422278258", "13583140 156 17917991663943972087", "13685833 64 13623538935360024156", "13911987 19 15769487643315273757", "14844126 61 18410579526641055851", "15183329 4 8286212656049866862", "15188451 53 18041558147511431371", "15238133 3 18411426103260002380", "17349148 13 16877668971520502751", "20511986 3 18269828740085206060", "21130935 74 18335136480440348146", "21424621 283 17770233661250591217", "21859007 373 17535750685786408525", "23081809 10 17458635535865434268", "23522609 53 17460345237792622564", "23559900 14 17984448272382196663", "312425 54 18261111825281251770", "3663271 9 18335417976680138618", "397830 11 18272097097119448618", "4073 2 18410859845559335674", "465052 167 13407380446385698688", "484985 159 13695873606576305629", "5104073 3 18410576145773650690", "5364581 5 18339643442119899288", "5924683 9 18334864926621306207" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 5075, 10, -1 }, { 1882, 10, -2 }, { 289, 10, -2 }, { 16, 10, -1 }, { 2791, 10, -2 }, { 55, 10, -2 }, { 2, 10, -1 }, { -276, 10, -2 }, { -1094, 10, -2 }, { -735, 10, -2 }, { -12, 10, -1 }, { 19, 10, -2 }, { 3, 10, -2 }, { 76, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1053722, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2891, 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, 55, 78, 130, 88, 56, 83, 135, 81, 76, 61, 116, 136, 149, 121, 127, 52, 18, 124, 35, 100, 158, 92, 22, 97, 75, 33, 101, 155, 132, 30, 41, 82, 129, 142, 44, 94, 153, 23, 87, 85, 34, 103, 16, 84, 31, 145, 108, 89, 125, 102, 122, 90, 144, 133, 38, 110, 70, 120, 137, 151, 54, 147, 114, 106, 69, 66, 37, 156, 58, 42, 51, 43, 77, 67, 49, 134, 105, 65, 25, 40, 107, 146, 48, 160, 28, 123, 117, 118, 96, 152, 140, 119, 157, 74, 68, 143, 154, 115, 86, 6, 148, 112, 99, 13, 14, 39, 60, 128, 113, 26, 141, 159, 80, 21, 36, 5, 126, 24, 45, 63, 73, 4, 71, 59, 53, 15, 32, 111, 19, 2, 79, 72, 109, 93, 7, 12, 138, 20, 47, 46, 27, 11, 62, 8, 139, 50, 95, 57, 10, 91, 150, 29, 131, 98, 3, 64, 104, 9, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.43", "10 -0.2", "13 0.27", "14 0.27", "15 0.66", "16 0.41", "17 -0.14", "18 0.28", "19 -0.15", "2 -0.57", "20 -0.15", "22 -0.15", "23 -0.15", "24 0.12", "25 0.57", "26 0.06", "27 0.1", "3 -0.57", "30 0.1", "31 0.1", "32 0.1", "33 0.1", "4 -0.81", "46 0.15", "47 0.15", "5 -0.55", "51 0.15", "52 0.15", "53 0.37", "6 -0.19", "7 0.06", "8 0.09", "9 -0.2" } }, { 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 { 108, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "6 17 19 20 22 23 24 rings", "6 4 7 11 12 13 14 rings" } } }, count { heavy-atom 26, 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 2 } } }