PC-Compounds ::= { { id { id cid 69923047 }, 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, 53, 54, 55, 56 }, element { o, o, o, o, n, n, n, n, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 12, 15, 13, 47, 14, 48, 20, 49, 12, 21, 24, 18, 19, 25, 16, 23, 45, 22, 24, 21, 27, 23, 27, 25, 29, 13, 32, 14, 33, 15, 34, 20, 35, 17, 18, 36, 19, 37, 38, 39, 40, 41, 42, 43, 44, 22, 23, 46, 26, 28, 50, 51, 30, 52, 30, 53, 31, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, 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, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 5, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 13, bottom 15, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 20, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 7, top 17, bottom 18, below 36, parity clockwise, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 50149, 10, -4 }, { 55042, 10, -4 }, { 74827, 10, -4 }, { 54771, 10, -4 }, { 30831, 10, -4 }, { -4407, 10, -3 }, { -13671, 10, -4 }, { 1014, 10, -3 }, { 26317, 10, -4 }, { 2509, 10, -4 }, { -58463, 10, -4 }, { 45814, 10, -4 }, { 53483, 10, -4 }, { 66642, 10, -4 }, { 62176, 10, -4 }, { -24801, 10, -4 }, { -29681, 10, -4 }, { -36965, 10, -4 }, { -38852, 10, -4 }, { 58899, 10, -4 }, { 22725, 10, -4 }, { 9939, 10, -4 }, { -39, 10, -3 }, { 22814, 10, -4 }, { -54482, 10, -4 }, { -60236, 10, -4 }, { 15491, 10, -4 }, { -70752, 10, -4 }, { -6871, 10, -3 }, { -7513, 10, -3 }, { -86363, 10, -4 }, { 48045, 10, -4 }, { 48376, 10, -4 }, { 72372, 10, -4 }, { 69457, 10, -4 }, { -22011, 10, -4 }, { -21714, 10, -4 }, { -3558, 10, -3 }, { -3408, 10, -3 }, { -43447, 10, -4 }, { -46657, 10, -4 }, { -33156, 10, -4 }, { 50692, 10, -4 }, { 67678, 10, -4 }, { -15433, 10, -4 }, { 26714, 10, -4 }, { 60916, 10, -4 }, { 82959, 10, -4 }, { 52767, 10, -4 }, { -5701, 10, -3 }, { 17444, 10, -4 }, { -75438, 10, -4 }, { -71661, 10, -4 }, { -82552, 10, -4 }, { -91833, 10, -4 }, { -93569, 10, -4 } }, y { { 12547, 10, -4 }, { -13039, 10, -4 }, { -265, 10, -3 }, { 39965, 10, -4 }, { 317, 10, -4 }, { -7361, 10, -4 }, { -10911, 10, -4 }, { 7944, 10, -4 }, { -23508, 10, -4 }, { -28189, 10, -4 }, { 5134, 10, -4 }, { 504, 10, -4 }, { 71, 10, -4 }, { 6558, 10, -4 }, { 17438, 10, -4 }, { -20151, 10, -4 }, { -23642, 10, -4 }, { -13398, 10, -4 }, { -11985, 10, -4 }, { 30602, 10, -4 }, { -10674, 10, -4 }, { -5731, 10, -4 }, { -15036, 10, -4 }, { 11254, 10, -4 }, { 1583, 10, -4 }, { 6382, 10, -4 }, { -31557, 10, -4 }, { 15405, 10, -4 }, { 13921, 10, -4 }, { 19296, 10, -4 }, { 28911, 10, -4 }, { -8047, 10, -4 }, { 6101, 10, -4 }, { 10134, 10, -4 }, { 1917, 10, -3 }, { -29037, 10, -4 }, { -25079, 10, -4 }, { -32887, 10, -4 }, { -5963, 10, -4 }, { -20878, 10, -4 }, { -15629, 10, -4 }, { -4007, 10, -4 }, { 29461, 10, -4 }, { 34579, 10, -4 }, { -936, 10, -4 }, { 21332, 10, -4 }, { -125, 10, -2 }, { 2048, 10, -4 }, { 48274, 10, -4 }, { 3654, 10, -4 }, { -42167, 10, -4 }, { 19365, 10, -4 }, { 1658, 10, -3 }, { 3917, 10, -3 }, { 27098, 10, -4 }, { 27944, 10, -4 } }, z { { 10305, 10, -4 }, { -14583, 10, -4 }, { 1475, 10, -4 }, { 6845, 10, -4 }, { 1762, 10, -4 }, { 1298, 10, -4 }, { -2955, 10, -4 }, { -1502, 10, -4 }, { 3184, 10, -4 }, { 553, 10, -4 }, { -1244, 10, -3 }, { 3649, 10, -4 }, { -9528, 10, -4 }, { -5723, 10, -4 }, { 3958, 10, -4 }, { -3596, 10, -4 }, { 10403, 10, -4 }, { -9983, 10, -4 }, { 1413, 10, -3 }, { -2955, 10, -4 }, { 1654, 10, -4 }, { -383, 10, -4 }, { -916, 10, -4 }, { -169, 10, -4 }, { -18, 10, -4 }, { 11638, 10, -4 }, { 2483, 10, -4 }, { 10469, 10, -4 }, { -13181, 10, -4 }, { -2142, 10, -4 }, { -3734, 10, -4 }, { 10143, 10, -4 }, { -17135, 10, -4 }, { -14326, 10, -4 }, { 11964, 10, -4 }, { -9368, 10, -4 }, { 17765, 10, -4 }, { 9984, 10, -4 }, { -17501, 10, -4 }, { -14697, 10, -4 }, { 20897, 10, -4 }, { 19031, 10, -4 }, { -10105, 10, -4 }, { -8138, 10, -4 }, { -3452, 10, -4 }, { -547, 10, -4 }, { -22312, 10, -4 }, { 4, 10, -1 }, { 2209, 10, -4 }, { 21615, 10, -4 }, { 3619, 10, -4 }, { 19438, 10, -4 }, { -23285, 10, -4 }, { -3858, 10, -4 }, { -13049, 10, -4 }, { 4458, 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 "042AF0E700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 915355, 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 { 91969, 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 { "10 15 17749391443245264003", "10006869 2 18339354159219159130", "10066227 112 18410856572683317445", "10209105 3 18195529196061153086", "10554248 39 17131564872686627428", "11297750 10 17390783367461755286", "11578821 258 18048034362338921820", "13673619 4 10592036960855430507", "13690498 29 17201624774915854887", "13782708 43 11455892455650649539", "13944108 23 18341331076625347832", "14394314 77 18270124509822004081", "14790565 3 18265617757175875964", "14931854 50 17846778465130361601", "15064981 113 16630256830678778037", "15183329 4 16128660734230672103", "15320294 125 13118009899015659161", "15350500 55 17968653806073821373", "15510800 12 11311763004563670613", "1577012 14 18342450410376319527", "2026 5 10303813173125963933", "20691028 202 18337669831685391692", "21033648 144 18335134255789447239", "21033648 29 18339632468978948976", "21298829 104 18411982426031503777", "21307412 95 12535045531487781997", "22149856 69 7781523645597949438", "23389318 12 11383822797318638922", "2748736 6 18411410743823689113", "3918712 181 18342733052941317120", "393628 194 18342746187621363873", "4144715 1 18044946907041557938", "4340502 62 16081085979042201226", "50009960 94 11310408328808344964", "5104073 3 18040714771096925299", "5385378 56 18187926140697912530", "54039377 194 8574708014203270689", "5718773 13 9799691498083396957", "58083652 198 14563092601983141175", "59682541 52 16845297116248144390", "6009941 240 18261116291588232371", "6081469 158 12031781454072166769", "6086070 43 17560793364119814507", "6328613 192 18343303690674577425", "6898599 12 18130784628882006663", "999808 66 9655574124280871401" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57962, 10, -2 }, { 2453, 10, -2 }, { 355, 10, -2 }, { 109, 10, -2 }, { 154, 10, -1 }, { 97, 10, -2 }, { 2, 10, -2 }, { 2373, 10, -2 }, { 16, 10, -1 }, { -118, 10, -2 }, { -39, 10, -2 }, { 91, 10, -2 }, { 2, 10, -2 }, { 135, 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 { 1263383, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3142, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 133, 159, 168, 141, 30, 135, 44, 144, 14, 175, 87, 164, 95, 53, 97, 130, 26, 174, 172, 11, 96, 69, 176, 119, 70, 140, 31, 40, 148, 147, 68, 18, 88, 110, 112, 166, 118, 3, 153, 25, 49, 45, 64, 145, 90, 151, 23, 160, 165, 24, 41, 104, 131, 37, 171, 75, 114, 38, 16, 150, 136, 170, 9, 109, 32, 27, 134, 167, 155, 77, 103, 50, 99, 20, 47, 156, 10, 12, 89, 107, 55, 132, 63, 101, 121, 161, 56, 139, 46, 62, 86, 127, 43, 124, 93, 115, 143, 108, 152, 39, 102, 126, 48, 129, 100, 71, 105, 67, 72, 111, 163, 13, 33, 58, 137, 76, 138, 94, 80, 35, 123, 106, 81, 142, 82, 98, 21, 113, 15, 73, 61, 122, 51, 92, 85, 52, 54, 157, 91, 117, 83, 59, 128, 162, 57, 60, 36, 42, 79, 66, 173, 19, 28, 158, 169, 116, 84, 8, 74, 5, 17, 7, 120, 34, 6, 29, 65, 149, 125, 22, 146, 78, 154, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.56", "10 -0.62", "11 -0.62", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 0.37", "18 0.37", "19 0.37", "2 -0.68", "20 0.28", "21 0.11", "22 0.23", "23 0.41", "24 0.04", "25 0.41", "26 -0.15", "27 0.47", "28 -0.15", "29 0.16", "3 -0.68", "30 -0.14", "31 0.14", "4 -0.68", "45 0.4", "46 0.15", "47 0.4", "48 0.4", "49 0.4", "5 0.05", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.84", "7 -0.87", "8 -0.57", "9 -0.57" } }, { 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 { "18", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 7 cation", "1 7 donor", "3 5 8 24 cation", "3 5 9 21 cation", "3 6 11 25 cation", "3 9 10 27 cation", "5 1 12 13 14 15 rings", "5 5 8 21 22 24 rings", "5 6 16 17 18 19 rings", "6 11 25 26 28 29 30 rings", "6 9 10 21 22 23 27 rings" } } }, count { heavy-atom 31, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }