PC-Compounds ::= { { id { id cid 69373746 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 8, 11, 10, 29, 10, 8, 12, 6, 7, 17, 18, 9, 10, 19, 8, 20, 21, 22, 23, 24, 12, 13, 14, 15, 25, 16, 26, 16, 27, 28 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 5, top 9, bottom 10, below 19, 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 }, conformers { { x { { -10132, 10, -4 }, { 23397, 10, -4 }, { 42211, 10, -4 }, { -455, 10, -3 }, { 24029, 10, -4 }, { 26072, 10, -4 }, { 13984, 10, -4 }, { 221, 10, -4 }, { 35787, 10, -4 }, { 31561, 10, -4 }, { -22277, 10, -4 }, { -17448, 10, -4 }, { -35151, 10, -4 }, { -2582, 10, -3 }, { -43234, 10, -4 }, { -38649, 10, -4 }, { 33633, 10, -4 }, { 20761, 10, -4 }, { 16513, 10, -4 }, { 13281, 10, -4 }, { 17778, 10, -4 }, { 45568, 10, -4 }, { 37382, 10, -4 }, { 31897, 10, -4 }, { -38798, 10, -4 }, { -22338, 10, -4 }, { -53233, 10, -4 }, { -45076, 10, -4 }, { 27051, 10, -4 } }, y { { 2006, 10, -3 }, { -20508, 10, -4 }, { -9817, 10, -4 }, { -4009, 10, -4 }, { 14445, 10, -4 }, { 2235, 10, -4 }, { 12242, 10, -4 }, { 8199, 10, -4 }, { 5568, 10, -4 }, { -9681, 10, -4 }, { 8035, 10, -4 }, { -4263, 10, -4 }, { 9387, 10, -4 }, { -15593, 10, -4 }, { -1982, 10, -4 }, { -1432, 10, -3 }, { 17334, 10, -4 }, { 22963, 10, -4 }, { -605, 10, -4 }, { 21419, 10, -4 }, { 4514, 10, -4 }, { 8621, 10, -4 }, { -314, 10, -3 }, { 13709, 10, -4 }, { 18988, 10, -4 }, { -2528, 10, -3 }, { -1153, 10, -4 }, { -23053, 10, -4 }, { -28201, 10, -4 } }, z { { 1424, 10, -4 }, { -939, 10, -4 }, { 5878, 10, -4 }, { 8824, 10, -4 }, { 1341, 10, -4 }, { -7822, 10, -4 }, { 12757, 10, -4 }, { 8109, 10, -4 }, { -19124, 10, -4 }, { -156, 10, -4 }, { -851, 10, -4 }, { 3722, 10, -4 }, { -6292, 10, -4 }, { 2807, 10, -4 }, { -7082, 10, -4 }, { -2598, 10, -4 }, { 5808, 10, -4 }, { -4759, 10, -4 }, { -12381, 10, -4 }, { 18733, 10, -4 }, { 19556, 10, -4 }, { -15243, 10, -4 }, { -25579, 10, -4 }, { -25329, 10, -4 }, { -9813, 10, -4 }, { 6279, 10, -4 }, { -1126, 10, -3 }, { -3293, 10, -4 }, { 3929, 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 "04228F3200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 236843, 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 { 35651, 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 { "10062212 137 18337101276989410379", "10465860 71 18262523705432667005", "11031198 65 13767921317039618304", "11543360 7 17604154829922266181", "12032990 46 18338794619749079537", "12251169 10 10015582783508308740", "12363563 72 17775012271226595652", "12553582 1 18271542938958502304", "12596599 1 17274552034451716191", "12616999 72 18188214298737901622", "12670546 177 17822573910054690613", "12707595 3 17846784026585261272", "13296908 3 18342734169616151145", "13675066 3 14836133160582731345", "14115302 16 18334014973598629422", "14252887 29 16702303451538916080", "14289901 80 14549017680193956146", "17834072 14 18342164558284342624", "17834074 16 18341609347698588011", "18186145 218 18343026613791668745", "19862831 5 17821444655746747417", "200 152 18202842145298571674", "20201158 50 18341894065259647074", "20279233 1 18341608260787032272", "20281475 54 18272095971742779249", "20374829 77 18413101762663341483", "20523700 14 18334863848072701694", "20645476 183 17095517405371182611", "20645477 70 17703788171348040157", "20671657 53 18060139833975407704", "20871999 31 18261115209688983589", "22802520 49 18410853274290761649", "23402539 116 17967244287368213908", "23557571 272 17845369947500508312", "23559900 14 18411410735313168152", "2748010 2 17325200123342070457", "3082319 5 18186810183650220924", "3323516 105 18410854408241177427", "4921388 177 16732993058674506475", "633830 44 16298387941995685789", "7808743 9 7997096047698653622", "90316 7 13614257996238098779", "9709674 26 18411985732454617342", "9882013 296 11239991269893480355" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3164, 10, -1 }, { 814, 10, -2 }, { 192, 10, -2 }, { 117, 10, -2 }, { 15, 10, -2 }, { 11, 10, -2 }, { -3, 10, -1 }, { 257, 10, -2 }, { -251, 10, -2 }, { -3, 10, -2 }, { 2, 10, -1 }, { -89, 10, -2 }, { -22, 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 { 653828, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1828, 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, 3, 42, 38, 54, 63, 17, 62, 31, 43, 9, 57, 40, 23, 28, 49, 56, 61, 33, 19, 39, 26, 37, 46, 34, 22, 35, 5, 67, 15, 53, 27, 7, 32, 6, 12, 65, 14, 47, 13, 48, 2, 10, 4, 24, 50, 55, 21, 11, 52, 18, 25, 66, 36, 29, 30, 8, 16, 20, 44, 64, 59, 41, 60, 51, 58, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.08", "10 0.66", "11 0.04", "12 0.23", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.65", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.5", "3 -0.57", "4 -0.57", "6 0.06", "7 0.18", "8 0.2" } }, { 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 { 4, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 9 hydrophobe", "3 2 3 10 anion", "5 1 4 8 11 12 rings", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 2 } } }