PC-Compounds ::= { { id { id cid 9895264 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 18, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 7, 32, 13, 21, 14, 22, 17, 23, 20, 24, 18, 40, 8, 9, 25, 10, 26, 27, 11, 12, 15, 16, 14, 28, 13, 29, 17, 17, 18, 30, 19, 31, 20, 20, 33, 34, 35, 36, 37, 38, 39, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 9, bottom 8, below 25, parity counterclockwise, 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, 45, 46 }, conformers { { x { { -2406, 10, -4 }, { 11006, 10, -4 }, { 41476, 10, -4 }, { 33841, 10, -4 }, { -44346, 10, -4 }, { -21972, 10, -4 }, { 3007, 10, -4 }, { -8452, 10, -4 }, { 11275, 10, -4 }, { -17918, 10, -4 }, { 22659, 10, -4 }, { 7277, 10, -4 }, { 14896, 10, -4 }, { 30276, 10, -4 }, { -15545, 10, -4 }, { -29145, 10, -4 }, { 26397, 10, -4 }, { -24398, 10, -4 }, { -37999, 10, -4 }, { -35626, 10, -4 }, { 2242, 10, -4 }, { 44734, 10, -4 }, { 44291, 10, -4 }, { -5557, 10, -3 }, { 9481, 10, -4 }, { -14076, 10, -4 }, { -4228, 10, -4 }, { 25126, 10, -4 }, { -1632, 10, -4 }, { -6867, 10, -4 }, { -31104, 10, -4 }, { -747, 10, -3 }, { -465, 10, -2 }, { 6357, 10, -4 }, { 1108, 10, -4 }, { -7595, 10, -4 }, { 3702, 10, -3 }, { 46935, 10, -4 }, { 53917, 10, -4 }, { -29066, 10, -4 }, { 49295, 10, -4 }, { 51634, 10, -4 }, { 40216, 10, -4 }, { -61424, 10, -4 }, { -52479, 10, -4 }, { -62114, 10, -4 } }, y { { -25136, 10, -4 }, { 21867, 10, -4 }, { -3604, 10, -4 }, { 20574, 10, -4 }, { 15941, 10, -4 }, { 15589, 10, -4 }, { -25832, 10, -4 }, { -27565, 10, -4 }, { -13399, 10, -4 }, { -16053, 10, -4 }, { -14265, 10, -4 }, { -1414, 10, -4 }, { 10054, 10, -4 }, { -2796, 10, -4 }, { -5464, 10, -4 }, { -15877, 10, -4 }, { 9363, 10, -4 }, { 5305, 10, -4 }, { -511, 10, -3 }, { 5482, 10, -4 }, { 30077, 10, -4 }, { -16407, 10, -4 }, { 23324, 10, -4 }, { 15345, 10, -4 }, { -34681, 10, -4 }, { -36679, 10, -4 }, { -29252, 10, -4 }, { -23984, 10, -4 }, { -661, 10, -4 }, { -5548, 10, -4 }, { -24066, 10, -4 }, { -33298, 10, -4 }, { -5649, 10, -4 }, { 31943, 10, -4 }, { 39649, 10, -4 }, { 25362, 10, -4 }, { -19968, 10, -4 }, { -23664, 10, -4 }, { -15202, 10, -4 }, { 22169, 10, -4 }, { 32538, 10, -4 }, { 15207, 10, -4 }, { 24772, 10, -4 }, { 24454, 10, -4 }, { 15397, 10, -4 }, { 6891, 10, -4 } }, z { { -2092, 10, -3 }, { -14285, 10, -4 }, { 12482, 10, -4 }, { 1332, 10, -4 }, { 4374, 10, -4 }, { 20865, 10, -4 }, { -7714, 10, -4 }, { 2495, 10, -4 }, { -5301, 10, -4 }, { 3019, 10, -4 }, { 2529, 10, -4 }, { -1096, 10, -3 }, { -8725, 10, -4 }, { 4766, 10, -4 }, { 11782, 10, -4 }, { -5257, 10, -4 }, { -862, 10, -4 }, { 12268, 10, -4 }, { -4768, 10, -4 }, { 3993, 10, -4 }, { -6591, 10, -4 }, { 17854, 10, -4 }, { -7969, 10, -4 }, { -4408, 10, -4 }, { -7473, 10, -4 }, { 67, 10, -4 }, { 12491, 10, -4 }, { 6652, 10, -4 }, { -17133, 10, -4 }, { 18335, 10, -4 }, { -12129, 10, -4 }, { -22439, 10, -4 }, { -11482, 10, -4 }, { 3381, 10, -4 }, { -11751, 10, -4 }, { -5783, 10, -4 }, { 24768, 10, -4 }, { 995, 10, -3 }, { 23698, 10, -4 }, { 19839, 10, -4 }, { -4871, 10, -4 }, { -8028, 10, -4 }, { -18025, 10, -4 }, { -2775, 10, -4 }, { -14916, 10, -4 }, { -2026, 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 "0096FD6000000013" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1046967, 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 { 45682, 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 { "10498660 4 18131359643144834657", "11140007 195 15285927905449775187", "11370993 70 18343017770622713873", "11640471 11 18339934821258746643", "12011746 2 18338241444919872774", "12403259 327 16950576458392978083", "12633257 1 18187078425542750091", "12788726 201 17981881157513709862", "12892183 10 17895481452203285787", "13140716 1 18333449841707214114", "13583140 156 17604431941486757747", "14117953 113 18268425733305147861", "14739800 52 17842542214427373584", "14790565 3 17682124614591305380", "15238133 3 17314802793207345199", "17349148 13 18341891913544549591", "17492 89 18337675333502198306", "17980427 23 18272921748046335157", "192875 21 18340194293529567191", "20511986 3 18337654412937318256", "20642791 105 18269259301117442543", "20715895 44 18194115219200403361", "20739085 24 18113898282426597748", "22749437 52 18342463642484522345", "22950370 63 8934999300165431279", "23184049 59 18334574611905581082", "23227448 37 18410857672912168751", "23419403 2 16761939617536231099", "23557571 272 16915958433566493071", "23559900 14 17988648445861557878", "2838139 119 17896585199576307301", "3323516 105 10015570706139257351", "34934 24 18188211008883045724", "474 4 18411422765669304683", "5104073 3 18261111898100192555", "513202 73 17609767605550876130", "6328613 192 18409173242636711684", "7064713 232 18272928284907562192", "7097593 13 18042966656619681362", "9981440 41 18341049730345000514" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45869, 10, -2 }, { 879, 10, -2 }, { 331, 10, -2 }, { 15, 10, -1 }, { 263, 10, -2 }, { 39, 10, -2 }, { -2, 10, -1 }, { 398, 10, -2 }, { -208, 10, -2 }, { -94, 10, -2 }, { 87, 10, -2 }, { -29, 10, -2 }, { -24, 10, -2 }, { -152, 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 { 971526, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2583, 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 { 19, 3, 80, 49, 69, 59, 26, 71, 78, 9, 74, 36, 76, 79, 17, 51, 24, 75, 11, 57, 34, 44, 28, 81, 7, 84, 70, 47, 37, 10, 83, 20, 29, 31, 63, 60, 25, 30, 77, 1, 40, 53, 86, 21, 15, 48, 27, 8, 5, 65, 72, 14, 32, 13, 35, 67, 42, 22, 73, 66, 16, 52, 64, 4, 61, 6, 85, 82, 43, 55, 56, 12, 68, 45, 58, 41, 18, 33, 39, 46, 38, 23, 62, 2, 50, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.68", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.08", "14 0.08", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "20 0.08", "21 0.28", "22 0.28", "23 0.28", "24 0.28", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "4 -0.36", "40 0.45", "5 -0.36", "6 -0.53", "7 0.42", "8 0.14", "9 -0.14" } }, { 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 { 7, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "6 10 15 16 18 19 20 rings", "6 9 11 12 13 14 17 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }