PC-Compounds ::= { { id { id cid 69794698 }, 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 }, element { br, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14 }, aid2 { 4, 15, 30, 15, 5, 6, 16, 7, 17, 18, 8, 9, 12, 19, 20, 10, 11, 13, 21, 15, 22, 23, 14, 24, 25, 26, 27, 14, 28, 29 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 16, parity any, type tetrahedral } }, 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 }, conformers { { x { { -843, 10, -4 }, { -19631, 10, -4 }, { -10769, 10, -4 }, { -5776, 10, -4 }, { -15832, 10, -4 }, { 6977, 10, -4 }, { -2117, 10, -3 }, { 10945, 10, -4 }, { 14838, 10, -4 }, { 2695, 10, -4 }, { 22774, 10, -4 }, { -31858, 10, -4 }, { 26668, 10, -4 }, { 30635, 10, -4 }, { -9654, 10, -4 }, { -11191, 10, -4 }, { -1142, 10, -3 }, { -24303, 10, -4 }, { -13055, 10, -4 }, { -25628, 10, -4 }, { 11983, 10, -4 }, { -6, 10, -4 }, { 8543, 10, -4 }, { 25999, 10, -4 }, { -40339, 10, -4 }, { -27831, 10, -4 }, { -35586, 10, -4 }, { 3279, 10, -3 }, { 39843, 10, -4 }, { -2764, 10, -3 } }, y { { 19719, 10, -4 }, { -26902, 10, -4 }, { -20677, 10, -4 }, { 9491, 10, -4 }, { 17711, 10, -4 }, { 5597, 10, -4 }, { 10008, 10, -4 }, { -7751, 10, -4 }, { 15572, 10, -4 }, { -18603, 10, -4 }, { -11124, 10, -4 }, { 17947, 10, -4 }, { 12199, 10, -4 }, { -1149, 10, -4 }, { -22037, 10, -4 }, { 1031, 10, -4 }, { 27174, 10, -4 }, { 20464, 10, -4 }, { 7637, 10, -4 }, { 583, 10, -4 }, { 26043, 10, -4 }, { -16061, 10, -4 }, { -27862, 10, -4 }, { -21476, 10, -4 }, { 20146, 10, -4 }, { 27426, 10, -4 }, { 12249, 10, -4 }, { 19964, 10, -4 }, { -3774, 10, -4 }, { -29093, 10, -4 } }, z { { 26561, 10, -4 }, { 8492, 10, -4 }, { -11461, 10, -4 }, { 10496, 10, -4 }, { 2331, 10, -4 }, { 3434, 10, -4 }, { -9788, 10, -4 }, { 2625, 10, -4 }, { -2334, 10, -4 }, { 8724, 10, -4 }, { -3952, 10, -4 }, { -17142, 10, -4 }, { -8912, 10, -4 }, { -9721, 10, -4 }, { 645, 10, -4 }, { 14743, 10, -4 }, { -1041, 10, -4 }, { 8758, 10, -4 }, { -16747, 10, -4 }, { -6456, 10, -4 }, { -1849, 10, -4 }, { 19034, 10, -4 }, { 95, 10, -2 }, { -4694, 10, -4 }, { -10579, 10, -4 }, { -20852, 10, -4 }, { -2571, 10, -3 }, { -13405, 10, -4 }, { -14848, 10, -4 }, { 327, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0428FB8A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 286549, 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 { 30505, 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 { "11206711 2 18048620371369069476", "12423570 1 8713773411565596162", "12716301 132 17905293545656801209", "14251745 187 17979062018584438221", "14614273 12 18193010428577415420", "14761567 1 18343866623521891608", "14817 1 15330633859066727769", "15210252 30 17462258529863783959", "15279307 12 17051623552322798065", "15490181 8 17840331933503063258", "15906896 17 17200267787638629705", "16945 1 18411704257646399888", "20473742 2 17098889439723956495", "21160774 45 18337129907172586841", "21339142 149 17488475070273124728", "21339142 36 17773045369737324088", "21452121 99 18189591965322164315", "22802520 49 18194119844088513847", "23382010 3 18339065047585011093", "23388829 49 17328295845237395994", "23419403 2 17628631152810638264", "23559900 14 18341057320807090142", "2748010 2 17982441895563390680", "298252 57 17895752889851955356", "3060560 45 18043517327092714493", "353137 74 18044659943080623398", "430814 3 17267258733380044304", "68419 9 17098021040428725265", "81228 2 17973740347640426112", "8272917 22 17476107647557389105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3029, 10, -1 }, { 388, 10, -2 }, { 301, 10, -2 }, { 186, 10, -2 }, { 4, 10, -1 }, { 204, 10, -2 }, { 77, 10, -2 }, { -13, 10, -1 }, { -288, 10, -2 }, { 89, 10, -2 }, { 104, 10, -2 }, { 96, 10, -2 }, { -111, 10, -2 }, { -2, 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 { 600442, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1841, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 98, 8, 54, 58, 88, 43, 61, 84, 92, 46, 74, 13, 16, 44, 4, 64, 53, 68, 94, 95, 17, 35, 21, 32, 7, 48, 100, 27, 77, 101, 99, 20, 37, 11, 59, 33, 55, 80, 56, 10, 62, 81, 18, 50, 3, 96, 47, 39, 75, 79, 73, 71, 83, 49, 67, 86, 15, 6, 29, 52, 82, 2, 42, 5, 38, 89, 36, 28, 57, 78, 22, 14, 97, 66, 25, 70, 91, 76, 72, 85, 30, 45, 19, 9, 51, 65, 69, 41, 24, 31, 40, 93, 34, 26, 60, 87, 12, 90, 63, 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 { "17", "1 -0.23", "10 0.2", "11 -0.15", "13 -0.15", "14 -0.15", "15 0.66", "2 -0.65", "21 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.5", "4 0.37", "6 -0.14", "8 -0.14", "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 { 5, 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 { "6", "1 1 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 15 anion", "6 6 8 9 11 13 14 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }