PC-Compounds ::= { { id { id cid 3718852 }, 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 }, element { br, s, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 24, 14, 10, 12, 8, 11, 14, 10, 12, 15, 14, 21, 40, 9, 10, 33, 12, 34, 35, 13, 36, 37, 16, 38, 39, 17, 18, 19, 20, 22, 41, 23, 42, 25, 43, 26, 44, 28, 29, 24, 45, 24, 46, 27, 47, 27, 48, 49, 30, 50, 31, 51, 32, 52, 32, 53, 54 }, order { single, double, double, double, single, single, single, 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, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 10, 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, 50, 51, 52, 53, 54 }, conformers { { x { { 73984, 10, -4 }, { -22466, 10, -4 }, { 849, 10, -3 }, { 32183, 10, -4 }, { -10538, 10, -4 }, { 23985, 10, -4 }, { -33727, 10, -4 }, { 2861, 10, -4 }, { 9052, 10, -4 }, { 11881, 10, -4 }, { -119, 10, -2 }, { 23325, 10, -4 }, { -17586, 10, -4 }, { -21997, 10, -4 }, { 35699, 10, -4 }, { -19271, 10, -4 }, { 38023, 10, -4 }, { 44824, 10, -4 }, { -8825, 10, -4 }, { -31233, 10, -4 }, { -35677, 10, -4 }, { 49428, 10, -4 }, { 56228, 10, -4 }, { 58531, 10, -4 }, { -10381, 10, -4 }, { -32787, 10, -4 }, { -2236, 10, -3 }, { -47532, 10, -4 }, { -25679, 10, -4 }, { -49451, 10, -4 }, { -276, 10, -2 }, { -39486, 10, -4 }, { 3242, 10, -4 }, { 4769, 10, -4 }, { 8738, 10, -4 }, { -18502, 10, -4 }, { -2437, 10, -4 }, { -11351, 10, -4 }, { -27334, 10, -4 }, { -4232, 10, -3 }, { 31325, 10, -4 }, { 43208, 10, -4 }, { 551, 10, -4 }, { -39397, 10, -4 }, { 51111, 10, -4 }, { 63187, 10, -4 }, { -226, 10, -3 }, { -42112, 10, -4 }, { -2357, 10, -3 }, { -55337, 10, -4 }, { -16446, 10, -4 }, { -58704, 10, -4 }, { -19865, 10, -4 }, { -40985, 10, -4 } }, y { { -222, 10, -4 }, { -18809, 10, -4 }, { -1384, 10, -3 }, { 2387, 10, -4 }, { -8372, 10, -4 }, { -5477, 10, -4 }, { -15192, 10, -4 }, { -12009, 10, -4 }, { -2838, 10, -4 }, { -10679, 10, -4 }, { 3654, 10, -4 }, { -1533, 10, -4 }, { 15585, 10, -4 }, { -14033, 10, -4 }, { -4246, 10, -4 }, { 27845, 10, -4 }, { -13344, 10, -4 }, { 6054, 10, -4 }, { 36895, 10, -4 }, { 29843, 10, -4 }, { -18878, 10, -4 }, { -12146, 10, -4 }, { 7253, 10, -4 }, { -1847, 10, -4 }, { 48229, 10, -4 }, { 41175, 10, -4 }, { 50368, 10, -4 }, { -1548, 10, -3 }, { -2578, 10, -3 }, { -19102, 10, -4 }, { -294, 10, -2 }, { -2606, 10, -3 }, { -2245, 10, -3 }, { 7166, 10, -4 }, { -7294, 10, -4 }, { 1288, 10, -4 }, { 6797, 10, -4 }, { 18194, 10, -4 }, { 13023, 10, -4 }, { -14236, 10, -4 }, { -21665, 10, -4 }, { 13508, 10, -4 }, { 35296, 10, -4 }, { 22724, 10, -4 }, { -19359, 10, -4 }, { 15375, 10, -4 }, { 55382, 10, -4 }, { 42837, 10, -4 }, { 59188, 10, -4 }, { -10043, 10, -4 }, { -28755, 10, -4 }, { -16499, 10, -4 }, { -34872, 10, -4 }, { -28891, 10, -4 } }, z { { -26242, 10, -4 }, { 34793, 10, -4 }, { -7254, 10, -4 }, { 29367, 10, -4 }, { 1255, 10, -3 }, { 8576, 10, -4 }, { 11381, 10, -4 }, { 16075, 10, -4 }, { 26393, 10, -4 }, { 4072, 10, -4 }, { 4086, 10, -4 }, { 21891, 10, -4 }, { 11729, 10, -4 }, { 18574, 10, -4 }, { 419, 10, -4 }, { 3095, 10, -4 }, { -9915, 10, -4 }, { 2779, 10, -4 }, { 2025, 10, -4 }, { -362, 10, -3 }, { -2166, 10, -4 }, { -17858, 10, -4 }, { -5163, 10, -4 }, { -15481, 10, -4 }, { -5957, 10, -4 }, { -11603, 10, -4 }, { -12771, 10, -4 }, { -8448, 10, -4 }, { -8796, 10, -4 }, { -21782, 10, -4 }, { -2213, 10, -3 }, { -28621, 10, -4 }, { 19408, 10, -4 }, { 26896, 10, -4 }, { 36383, 10, -4 }, { -4304, 10, -4 }, { -381, 10, -4 }, { 20335, 10, -4 }, { 16079, 10, -4 }, { 16746, 10, -4 }, { -11856, 10, -4 }, { 10505, 10, -4 }, { 7273, 10, -4 }, { -2795, 10, -4 }, { -25815, 10, -4 }, { -3227, 10, -4 }, { -6874, 10, -4 }, { -16917, 10, -4 }, { -1899, 10, -3 }, { -3203, 10, -4 }, { -3932, 10, -4 }, { -26838, 10, -4 }, { -27441, 10, -4 }, { -38999, 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 "0038BEC400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1232391, 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 { 45672, 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 { "10985338 15 17911772736200029089", "11434127 23 17896342327433635522", "11477941 20 18338249249113203636", "11488393 25 17111572748874805523", "12160290 23 18339917100698710905", "12293681 160 17749661986960540187", "12788726 201 18187917370521692065", "12977781 61 17413835827249985954", "133893 2 17690000459240099035", "13690498 29 18271537424642727982", "13761468 95 18052559680539105296", "13911987 19 17822008757068513267", "14114206 34 18113052748957267569", "14556957 393 18114731686112042804", "14910302 57 17775277283367106354", "14930077 153 18334868215970462125", "15198563 99 18411417311198282093", "15219462 58 18187075170522003962", "15276724 80 18338245873041652201", "1813 80 18127112285967706899", "19319366 153 17607223391736544601", "21033650 10 18335699403916440570", "21304303 282 17968087565309943497", "21641784 216 18262222387707016293", "21716022 299 17480583080931273791", "22122407 14 13623823790555313774", "23559900 14 16343134848379598379", "24893989 43 16113370956307383093", "255183 451 17982444108347729415", "26353 1 18268414914714766069", "3552219 110 16084509943838906603", "3610482 184 17969525731336268644", "437795 70 18270380764538788301", "46194498 28 17917142918746518312", "484985 159 16916798335658841175", "497634 4 17203341025938888018", "5081480 168 18045760529104208861", "57527306 92 18186813465622270695", "6608658 132 18261388931849136444", "7808743 9 17970078759736485240" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64166, 10, -2 }, { 126, 10, -1 }, { 533, 10, -2 }, { 323, 10, -2 }, { 2367, 10, -2 }, { 981, 10, -2 }, { 113, 10, -2 }, { -409, 10, -2 }, { -1113, 10, -2 }, { -976, 10, -2 }, { -301, 10, -2 }, { -51, 10, -2 }, { -257, 10, -2 }, { -41, 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 { 1366015, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3647, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 77, 90, 180, 85, 195, 21, 178, 53, 129, 124, 127, 19, 142, 104, 50, 95, 11, 88, 47, 136, 170, 186, 184, 192, 117, 89, 37, 26, 138, 9, 63, 83, 25, 174, 34, 125, 87, 155, 169, 73, 122, 181, 49, 128, 62, 70, 116, 105, 173, 145, 29, 172, 16, 81, 7, 121, 78, 46, 188, 36, 94, 164, 185, 43, 111, 115, 103, 152, 158, 147, 66, 74, 191, 98, 193, 118, 15, 24, 58, 76, 20, 93, 123, 153, 64, 6, 159, 119, 45, 157, 179, 176, 52, 168, 54, 171, 156, 61, 72, 75, 18, 56, 165, 99, 40, 41, 101, 107, 97, 68, 71, 114, 33, 131, 80, 13, 166, 182, 150, 96, 102, 190, 32, 133, 151, 8, 65, 175, 30, 55, 148, 69, 23, 2, 31, 3, 22, 79, 167, 84, 17, 141, 48, 177, 92, 110, 113, 135, 146, 59, 39, 60, 189, 163, 51, 149, 183, 144, 109, 27, 130, 143, 154, 82, 139, 120, 42, 100, 162, 44, 5, 38, 160, 161, 140, 187, 112, 106, 134, 35, 10, 132, 12, 137, 14, 67, 86, 57, 108, 194, 126, 91, 4, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.11", "10 0.57", "11 0.3", "12 0.57", "13 0.14", "14 0.5", "15 0.12", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.38", "20 -0.15", "21 0.12", "22 -0.15", "23 -0.15", "24 0.11", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.57", "40 0.37", "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 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.24", "7 -0.55", "8 0.36", "9 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 { 86, 10, -1 } }, { 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 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 6 8 9 10 12 rings", "6 15 17 18 22 23 24 rings", "6 16 19 20 25 26 27 rings", "6 21 28 29 30 31 32 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 8 } } }