PC-Compounds ::= { { id { id cid 53383495 }, 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 }, element { o, o, 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, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 21, 32, 8, 10, 12, 9, 14, 34, 9, 15, 13, 16, 11, 28, 9, 11, 33, 13, 17, 18, 16, 19, 15, 20, 22, 21, 23, 35, 25, 36, 24, 37, 26, 38, 30, 27, 39, 24, 40, 41, 29, 42, 27, 43, 44, 29, 45, 46, 31, 47, 32, 48, 49 }, order { double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 11, below 33, 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, 45, 46, 47, 48, 49 }, conformers { { x { { 5534, 10, -4 }, { 21868, 10, -4 }, { 6394, 10, -4 }, { -27137, 10, -4 }, { -204, 10, -2 }, { 31229, 10, -4 }, { -16645, 10, -4 }, { -6417, 10, -4 }, { -17912, 10, -4 }, { 14182, 10, -4 }, { -6634, 10, -4 }, { 11025, 10, -4 }, { 26528, 10, -4 }, { -36178, 10, -4 }, { -31756, 10, -4 }, { 24175, 10, -4 }, { 10009, 10, -4 }, { 3185, 10, -4 }, { 34524, 10, -4 }, { -47498, 10, -4 }, { 29298, 10, -4 }, { -38932, 10, -4 }, { 18047, 10, -4 }, { 30317, 10, -4 }, { 2697, 10, -4 }, { -54521, 10, -4 }, { -50331, 10, -4 }, { -16792, 10, -4 }, { -7451, 10, -4 }, { 40711, 10, -4 }, { 40267, 10, -4 }, { 28612, 10, -4 }, { -8728, 10, -4 }, { -27294, 10, -4 }, { 645, 10, -4 }, { 11044, 10, -4 }, { 44122, 10, -4 }, { -5073, 10, -3 }, { -35757, 10, -4 }, { 14711, 10, -4 }, { 36588, 10, -4 }, { 102, 10, -2 }, { -63408, 10, -4 }, { -55997, 10, -4 }, { -24905, 10, -4 }, { -803, 10, -3 }, { 4843, 10, -3 }, { 4753, 10, -3 }, { 23933, 10, -4 } }, y { { -1051, 10, -3 }, { -29349, 10, -4 }, { 7781, 10, -4 }, { 816, 10, -3 }, { -7917, 10, -4 }, { -2653, 10, -4 }, { 11119, 10, -4 }, { 13206, 10, -4 }, { 417, 10, -3 }, { 14922, 10, -4 }, { 16543, 10, -4 }, { -4128, 10, -4 }, { 9561, 10, -4 }, { -2031, 10, -4 }, { -11949, 10, -4 }, { -9344, 10, -4 }, { 27135, 10, -4 }, { 24796, 10, -4 }, { 16448, 10, -4 }, { -3383, 10, -4 }, { -22452, 10, -4 }, { -23997, 10, -4 }, { 33901, 10, -4 }, { 28567, 10, -4 }, { 27671, 10, -4 }, { -1544, 10, -3 }, { -25577, 10, -4 }, { 14135, 10, -4 }, { 22279, 10, -4 }, { -29431, 10, -4 }, { -4138, 10, -3 }, { -40854, 10, -4 }, { 22815, 10, -4 }, { 17025, 10, -4 }, { 3206, 10, -3 }, { 29045, 10, -4 }, { 12334, 10, -4 }, { 4499, 10, -4 }, { -31932, 10, -4 }, { 43338, 10, -4 }, { 33805, 10, -4 }, { 34113, 10, -4 }, { -16941, 10, -4 }, { -34837, 10, -4 }, { 968, 10, -3 }, { 24386, 10, -4 }, { -26353, 10, -4 }, { -49377, 10, -4 }, { -47506, 10, -4 } }, z { { -1193, 10, -3 }, { -11289, 10, -4 }, { 2508, 10, -4 }, { 1148, 10, -3 }, { -231, 10, -3 }, { 10928, 10, -4 }, { -23965, 10, -4 }, { -1869, 10, -4 }, { 2211, 10, -4 }, { 12021, 10, -4 }, { -16676, 10, -4 }, { -3027, 10, -4 }, { 15845, 10, -4 }, { 13045, 10, -4 }, { 4332, 10, -4 }, { 2379, 10, -4 }, { 17556, 10, -4 }, { -21914, 10, -4 }, { 2508, 10, -3 }, { 21088, 10, -4 }, { -2236, 10, -4 }, { 3463, 10, -4 }, { 26748, 10, -4 }, { 30507, 10, -4 }, { -35509, 10, -4 }, { 20095, 10, -4 }, { 11446, 10, -4 }, { -37142, 10, -4 }, { -43339, 10, -4 }, { 967, 10, -4 }, { -6603, 10, -4 }, { -13892, 10, -4 }, { 2675, 10, -4 }, { 16347, 10, -4 }, { 15311, 10, -4 }, { -15768, 10, -4 }, { 28124, 10, -4 }, { 27793, 10, -4 }, { -3226, 10, -4 }, { 3097, 10, -3 }, { 37657, 10, -4 }, { -39993, 10, -4 }, { 26175, 10, -4 }, { 10894, 10, -4 }, { -42803, 10, -4 }, { -53956, 10, -4 }, { 7879, 10, -4 }, { -6732, 10, -4 }, { -21, 10, -1 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E914700000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 829713, 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 { 61056, 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 { "10258939 38 17675928686300700318", "10554248 39 18042978760913999619", "107951 10 15754884733149913326", "11227688 84 17628061301235747582", "11421498 54 17612636531961509841", "11445158 3 18193542579658701536", "11578080 2 18262515892697537332", "11582403 64 16532210076258662324", "12128747 34 18271243816452341753", "12156800 1 16548390330263707476", "12160290 23 16952235518397571893", "12293681 25 18116686587531670695", "12363563 72 16806147995450304089", "12788726 201 16009878199954896029", "133893 2 17414959592562622560", "13583140 156 17989201577524937601", "13911987 19 18055035923503145848", "14863182 85 17978521058795143595", "15219462 58 18271798021346218669", "15297060 5 17691153812113822944", "15324884 4 18189314840899405101", "15775530 1 18192125167077049602", "15878777 1 14832415805889678052", "17974551 9 17988371373120480747", "17980427 26 17702374229786740192", "1813 80 17822024111549812887", "20505436 4 16701176559204920128", "20600515 1 17837234596299270261", "20642791 268 17489866033797003026", "21716022 299 17837820782083688166", "21756936 100 16697509786906103952", "22440779 20 18265342698353123325", "23419403 2 18339348674229287853", "23559900 14 18262254308426264803", "25222932 49 17127898190814524551", "3380486 145 17984106359232565046", "3552219 110 17979391640603869510", "376196 1 16822416253410233884", "469060 322 16815686365973708736", "484985 159 17330287069375274866", "497634 4 17690028660111981078", "563151 74 17916002707649884433", "57527306 92 16589434318462372060", "57527585 103 17906436741676467688", "59755656 520 17483666077044340576", "621550 5 18263938639363312662", "9658208 31 17680686152591609925" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6219, 10, -1 }, { 843, 10, -2 }, { 498, 10, -2 }, { 408, 10, -2 }, { 88, 10, -1 }, { 332, 10, -2 }, { -332, 10, -2 }, { 9, 10, 0 }, { 688, 10, -2 }, { -56, 10, -1 }, { -161, 10, -2 }, { -9, 10, -2 }, { -55, 10, -1 }, { 512, 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 { 1414698, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3188, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 32, 33, 16, 46, 15, 9, 40, 42, 30, 37, 28, 24, 34, 45, 29, 27, 31, 5, 44, 35, 14, 43, 7, 41, 26, 3, 38, 23, 4, 19, 25, 10, 13, 1, 39, 11, 22, 18, 12, 21, 6, 36, 20, 17, 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 { "48", "1 -0.57", "10 0.12", "11 0.17", "12 0.63", "13 0.18", "14 -0.15", "15 0.23", "16 0.53", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 0.05", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.48", "30 -0.15", "31 -0.15", "32 -0.01", "34 0.27", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.03", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.63", "7 -0.62", "8 0.62", "9 0.01" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "3 4 5 9 cation", "5 2 21 30 31 32 rings", "5 4 5 9 14 15 rings", "6 10 13 17 19 23 24 rings", "6 14 15 20 22 26 27 rings", "6 3 6 10 12 13 16 rings", "6 7 11 18 25 28 29 rings" } } }, count { heavy-atom 32, 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 } } }