PC-Compounds ::= { { id { id cid 59373194 }, 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 }, element { o, o, 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, h, h }, isotope { { aid 45, value 2 }, { aid 46, value 2 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 20 }, aid2 { 18, 52, 18, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 12, 31, 32, 18, 33, 34, 11, 13, 35, 36, 14, 37, 38, 15, 39, 17, 40, 41, 20, 42, 43, 16, 44, 19, 45, 46, 19, 47, 48, 49, 50, 51 }, order { single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 39, right 15, rtop 16, rbottom 44, parity same, type planar }, planar { left 17, ltop 13, lbottom 47, right 19, rtop 16, rbottom 48, parity same, type planar } }, 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 }, conformers { { x { { -71638, 10, -4 }, { -59909, 10, -4 }, { -11817, 10, -4 }, { -72, 10, -4 }, { -24779, 10, -4 }, { 12958, 10, -4 }, { -36145, 10, -4 }, { 24564, 10, -4 }, { -49159, 10, -4 }, { 23119, 10, -4 }, { 8796, 10, -4 }, { 37371, 10, -4 }, { 32189, 10, -4 }, { -553, 10, -4 }, { 46381, 10, -4 }, { 44769, 10, -4 }, { 46663, 10, -4 }, { -60484, 10, -4 }, { 52351, 10, -4 }, { -14606, 10, -4 }, { -13513, 10, -4 }, { -911, 10, -3 }, { 1559, 10, -4 }, { -27, 10, -2 }, { -23127, 10, -4 }, { -27625, 10, -4 }, { 11213, 10, -4 }, { 15652, 10, -4 }, { -33169, 10, -4 }, { -37859, 10, -4 }, { 21916, 10, -4 }, { 2598, 10, -3 }, { -52269, 10, -4 }, { -47521, 10, -4 }, { 2313, 10, -3 }, { 27104, 10, -4 }, { 4739, 10, -4 }, { 896, 10, -3 }, { 39338, 10, -4 }, { 27832, 10, -4 }, { 32024, 10, -4 }, { -1147, 10, -4 }, { 368, 10, -3 }, { 55508, 10, -4 }, { 34241, 10, -4 }, { 49056, 10, -4 }, { 53107, 10, -4 }, { 63041, 10, -4 }, { -14424, 10, -4 }, { -20879, 10, -4 }, { -19254, 10, -4 }, { -79137, 10, -4 } }, y { { -1941, 10, -4 }, { 7625, 10, -4 }, { -1313, 10, -3 }, { -21521, 10, -4 }, { -15408, 10, -4 }, { -19047, 10, -4 }, { -6704, 10, -4 }, { -27875, 10, -4 }, { -8504, 10, -4 }, { 22798, 10, -4 }, { 26178, 10, -4 }, { -25257, 10, -4 }, { 2088, 10, -3 }, { 2888, 10, -3 }, { -16046, 10, -4 }, { -7217, 10, -4 }, { 17771, 10, -4 }, { -64, 10, -4 }, { 5654, 10, -4 }, { 32928, 10, -4 }, { -15446, 10, -4 }, { -2515, 10, -4 }, { -19326, 10, -4 }, { -32148, 10, -4 }, { -13064, 10, -4 }, { -25981, 10, -4 }, { -20841, 10, -4 }, { -8475, 10, -4 }, { 3849, 10, -4 }, { -9137, 10, -4 }, { -38423, 10, -4 }, { -26741, 10, -4 }, { -19002, 10, -4 }, { -575, 10, -3 }, { 13721, 10, -4 }, { 30882, 10, -4 }, { 17935, 10, -4 }, { 35026, 10, -4 }, { -31237, 10, -4 }, { 13332, 10, -4 }, { 30127, 10, -4 }, { 19901, 10, -4 }, { 36836, 10, -4 }, { -15203, 10, -4 }, { -55, 10, -2 }, { -12446, 10, -4 }, { 26428, 10, -4 }, { 5062, 10, -4 }, { 42188, 10, -4 }, { 34566, 10, -4 }, { 25126, 10, -4 }, { 3538, 10, -4 } }, z { { -892, 10, -3 }, { 8067, 10, -4 }, { 3422, 10, -4 }, { -1719, 10, -4 }, { -4396, 10, -4 }, { 5957, 10, -4 }, { 1078, 10, -4 }, { 1227, 10, -4 }, { -6737, 10, -4 }, { 2943, 10, -4 }, { -1305, 10, -4 }, { 8615, 10, -4 }, { -9269, 10, -4 }, { 10504, 10, -4 }, { 4883, 10, -4 }, { -7146, 10, -4 }, { -6546, 10, -4 }, { -1409, 10, -4 }, { -558, 10, -3 }, { 6328, 10, -4 }, { 14011, 10, -4 }, { 2899, 10, -4 }, { -12342, 10, -4 }, { -1036, 10, -4 }, { -1498, 10, -3 }, { -3813, 10, -4 }, { 16645, 10, -4 }, { 4982, 10, -4 }, { 764, 10, -4 }, { 11639, 10, -4 }, { 2695, 10, -4 }, { -9588, 10, -4 }, { -6285, 10, -4 }, { -17217, 10, -4 }, { 9081, 10, -4 }, { 9196, 10, -4 }, { -7301, 10, -4 }, { -779, 10, -3 }, { 17472, 10, -4 }, { -15914, 10, -4 }, { -15203, 10, -4 }, { 1677, 10, -3 }, { 16751, 10, -4 }, { 1074, 10, -3 }, { -9409, 10, -4 }, { -15788, 10, -4 }, { -5124, 10, -4 }, { -3675, 10, -4 }, { 496, 10, -4 }, { 15145, 10, -4 }, { 224, 10, -4 }, { -5762, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0389F68A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 5071, 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 { 25429, 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 { "10675989 125 18263927799220071612", "12838862 33 18338221774418264132", "14464042 87 18343304742893884392", "14681490 219 18412260645069433445", "14931854 50 18337685169646290820", "15183329 4 18343588460249848205", "15210252 30 18042407005554798996", "17093844 170 18267019643371261288", "21298829 104 18413392059508568888", "21344244 78 17972573547472830482", "3014063 31 18411699894028289840", "338550 245 18335990770071614484" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39985, 10, -2 }, { 1471, 10, -2 }, { 422, 10, -2 }, { 96, 10, -2 }, { 2208, 10, -2 }, { 202, 10, -2 }, { -2, 10, -2 }, { -159, 10, -2 }, { 319, 10, -2 }, { -343, 10, -2 }, { -95, 10, -2 }, { -11, 10, -2 }, { 18, 10, -2 }, { -173, 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 { 739218, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2504, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 25, 45, 42, 71, 93, 17, 15, 30, 57, 19, 31, 64, 49, 33, 26, 73, 85, 24, 3, 47, 50, 2, 72, 38, 9, 4, 55, 88, 56, 7, 54, 41, 20, 90, 39, 86, 59, 10, 51, 83, 60, 28, 36, 70, 14, 67, 68, 94, 13, 8, 75, 62, 91, 69, 84, 92, 23, 74, 53, 48, 6, 18, 32, 61, 82, 78, 22, 52, 40, 11, 44, 89, 43, 12, 80, 79, 16, 21, 87, 46, 35, 66, 63, 81, 37, 29, 77, 76, 65, 5, 27, 58, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.65", "12 -0.29", "13 0.14", "15 -0.29", "16 0.28", "17 -0.29", "18 0.66", "19 -0.29", "2 -0.57", "39 0.15", "44 0.15", "47 0.15", "48 0.15", "52 0.5", "8 0.14", "9 0.06" } }, { 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 { 14, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "3 1 2 18 anion", "5 10 11 13 14 17 hydrophobe" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 2, covalent-unit 1, tautomers 1 } } }