PC-Compounds ::= { { id { id cid 23271676 }, 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 }, element { o, o, 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 } }, 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, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 13, 16, 13, 4, 5, 8, 9, 6, 17, 18, 7, 13, 19, 10, 11, 12, 14, 15, 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 }, 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, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 7, bottom 13, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -18981, 10, -4 }, { -5511, 10, -4 }, { 45, 10, -2 }, { 17646, 10, -4 }, { -6737, 10, -4 }, { 25492, 10, -4 }, { -19952, 10, -4 }, { 7994, 10, -4 }, { -417, 10, -4 }, { 17625, 10, -4 }, { 38146, 10, -4 }, { 30206, 10, -4 }, { -10001, 10, -4 }, { -30658, 10, -4 }, { -26143, 10, -4 }, { -23208, 10, -4 }, { 15647, 10, -4 }, { 2488, 10, -3 }, { -2409, 10, -4 }, { -17603, 10, -4 }, { 9193, 10, -4 }, { 309, 10, -4 }, { 17319, 10, -4 }, { -4004, 10, -4 }, { 7707, 10, -4 }, { -8439, 10, -4 }, { 9569, 10, -4 }, { 2424, 10, -3 }, { 13705, 10, -4 }, { 44488, 10, -4 }, { 44225, 10, -4 }, { 35475, 10, -4 }, { 3539, 10, -3 }, { 37139, 10, -4 }, { 21819, 10, -4 }, { -35307, 10, -4 }, { -38702, 10, -4 }, { -26754, 10, -4 }, { -30722, 10, -4 }, { -18715, 10, -4 }, { -34082, 10, -4 }, { -30318, 10, -4 }, { -2821, 10, -3 }, { -14644, 10, -4 } }, y { { 16108, 10, -4 }, { 13141, 10, -4 }, { -12372, 10, -4 }, { -4183, 10, -4 }, { -4153, 10, -4 }, { 4275, 10, -4 }, { -12017, 10, -4 }, { -25064, 10, -4 }, { -17654, 10, -4 }, { 16541, 10, -4 }, { 9683, 10, -4 }, { -374, 10, -3 }, { 9256, 10, -4 }, { -11136, 10, -4 }, { -7443, 10, -4 }, { 28758, 10, -4 }, { 2474, 10, -4 }, { -1141, 10, -3 }, { -1743, 10, -4 }, { -22612, 10, -4 }, { -22808, 10, -4 }, { -32822, 10, -4 }, { -2962, 10, -3 }, { -9622, 10, -4 }, { -22733, 10, -4 }, { -25018, 10, -4 }, { 14104, 10, -4 }, { 23272, 10, -4 }, { 22426, 10, -4 }, { 1479, 10, -4 }, { 15865, 10, -4 }, { 15849, 10, -4 }, { -12895, 10, -4 }, { 2094, 10, -4 }, { -6521, 10, -4 }, { -1243, 10, -4 }, { -18285, 10, -4 }, { -13493, 10, -4 }, { 246, 10, -3 }, { -7474, 10, -4 }, { -14405, 10, -4 }, { 33119, 10, -4 }, { 27415, 10, -4 }, { 35497, 10, -4 } }, z { { 3744, 10, -4 }, { -1466, 10, -3 }, { -4724, 10, -4 }, { -7665, 10, -4 }, { 2698, 10, -4 }, { 2911, 10, -4 }, { 5705, 10, -4 }, { 3492, 10, -4 }, { -18483, 10, -4 }, { 7801, 10, -4 }, { -4252, 10, -4 }, { 15099, 10, -4 }, { -3965, 10, -4 }, { -5259, 10, -4 }, { 19001, 10, -4 }, { -1442, 10, -4 }, { -1617, 10, -3 }, { -11766, 10, -4 }, { 12461, 10, -4 }, { 705, 10, -3 }, { 1412, 10, -3 }, { 2693, 10, -4 }, { -32, 10, -4 }, { -24978, 10, -4 }, { -23825, 10, -4 }, { -174, 10, -2 }, { 14714, 10, -4 }, { 13417, 10, -4 }, { -54, 10, -3 }, { -7801, 10, -4 }, { 2455, 10, -4 }, { -12912, 10, -4 }, { 12053, 10, -4 }, { 21272, 10, -4 }, { 21544, 10, -4 }, { -5776, 10, -4 }, { -3171, 10, -4 }, { -15169, 10, -4 }, { 1855, 10, -3 }, { 27048, 10, -4 }, { 2196, 10, -3 }, { 5624, 10, -4 }, { -1108, 10, -3 }, { -2424, 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 "016318FC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 615159, 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 { 26739, 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 { "11132069 177 17916865858125606882", "13172582 1 18194131943143398187", "13380535 76 18195235638122048597", "13380536 237 18119798132386779191", "13538477 17 18043807813306385350", "13764800 53 18340492170612179217", "14648413 74 18052545369718214822", "14787075 74 16811815024213291258", "15076042 46 18260821631388866306", "15309172 13 18202009875257990082", "15490181 7 18201424909444543294", "15775835 57 18272376407543295002", "15852999 172 17531513292442374199", "15881359 60 18049976055804204973", "16945 1 18411704326065352210", "18186145 218 17203615886834572994", "18981168 100 17203046270638435739", "19010151 120 18198054979462558023", "20510252 161 18342178907548922144", "20511035 2 18053368921318278270", "20525323 117 18334857199505512307", "21296965 12 18272932708670882375", "21501502 16 18264764372421783619", "21524375 3 18123452908927016125", "21947302 44 17980196383545000881", "22112679 90 17765447816881447511", "23388829 49 18263648531544496325", "23419403 2 13204081506465991046", "2748010 2 18200600181160461054", "3250762 1 18194973937159041903", "3286 77 16630251423504368730", "5084963 1 18060139881415220026", "5337951 7 17837498444487539893", "5845 1 9475411975273582102", "81228 2 18042140786243446385" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31753, 10, -2 }, { 495, 10, -2 }, { 259, 10, -2 }, { 149, 10, -2 }, { 201, 10, -2 }, { 87, 10, -2 }, { 11, 10, -2 }, { 113, 10, -2 }, { 118, 10, -2 }, { -123, 10, -2 }, { -33, 10, -2 }, { -2, 10, -1 }, { -44, 10, -2 }, { 23, 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 { 603303, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1985, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 12, 4, 23, 51, 47, 22, 46, 40, 39, 26, 15, 37, 43, 31, 6, 45, 19, 49, 8, 3, 32, 20, 53, 9, 17, 13, 11, 24, 55, 44, 57, 38, 14, 10, 56, 7, 34, 2, 50, 52, 16, 35, 18, 33, 54, 41, 58, 48, 27, 28, 29, 5, 21, 42, 25, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.43", "13 0.66", "16 0.28", "2 -0.57", "5 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 { 6, 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 2 acceptor", "3 3 8 9 hydrophobe", "3 7 14 15 hydrophobe", "4 6 10 11 12 hydrophobe", "5 3 4 5 6 7 hydrophobe" } } }, 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 1 } } }