PC-Compounds ::= { { id { id cid 23823231 }, 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 { s, f, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 11, 13, 28, 12, 18, 21, 23, 9, 11, 12, 10, 11, 22, 23, 40, 10, 29, 30, 31, 32, 13, 14, 15, 33, 16, 17, 19, 34, 20, 35, 19, 20, 36, 37, 23, 38, 39, 24, 25, 26, 41, 27, 42, 28, 43, 28, 44 }, order { single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 13, ltop 1, lbottom 12, right 14, rtop 15, rbottom 33, parity any, type planar } }, 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 { { 41298, 10, -4 }, { -95057, 10, -4 }, { 6967, 10, -3 }, { -15225, 10, -4 }, { -38461, 10, -4 }, { 66465, 10, -4 }, { 60769, 10, -4 }, { -44567, 10, -4 }, { 79251, 10, -4 }, { 75634, 10, -4 }, { 56984, 10, -4 }, { 62609, 10, -4 }, { 47753, 10, -4 }, { 40599, 10, -4 }, { 25962, 10, -4 }, { 17718, 10, -4 }, { 20364, 10, -4 }, { -1719, 10, -4 }, { 3877, 10, -4 }, { 6524, 10, -4 }, { -23242, 10, -4 }, { -57455, 10, -4 }, { -3627, 10, -3 }, { -6446, 10, -3 }, { -6315, 10, -3 }, { -77161, 10, -4 }, { -75852, 10, -4 }, { -82857, 10, -4 }, { 85776, 10, -4 }, { 83815, 10, -4 }, { 78589, 10, -4 }, { 80574, 10, -4 }, { 45535, 10, -4 }, { 21945, 10, -4 }, { 26661, 10, -4 }, { -2168, 10, -4 }, { 2219, 10, -4 }, { -18443, 10, -4 }, { -25404, 10, -4 }, { -41128, 10, -4 }, { -60137, 10, -4 }, { -58347, 10, -4 }, { -8262, 10, -3 }, { -80302, 10, -4 } }, y { { 1171, 10, -3 }, { 18841, 10, -4 }, { -12951, 10, -4 }, { -19444, 10, -4 }, { -12118, 10, -4 }, { 9567, 10, -4 }, { 30988, 10, -4 }, { -732, 10, -4 }, { 15911, 10, -4 }, { 30387, 10, -4 }, { 18829, 10, -4 }, { -3396, 10, -4 }, { -3921, 10, -4 }, { -15073, 10, -4 }, { -16218, 10, -4 }, { -14522, 10, -4 }, { -18996, 10, -4 }, { -18386, 10, -4 }, { -15606, 10, -4 }, { -20081, 10, -4 }, { -11689, 10, -4 }, { 4265, 10, -4 }, { -8263, 10, -4 }, { 11708, 10, -4 }, { 1751, 10, -4 }, { 16637, 10, -4 }, { 668, 10, -3 }, { 14121, 10, -4 }, { 11262, 10, -4 }, { 1484, 10, -3 }, { 37184, 10, -4 }, { 33621, 10, -4 }, { -24429, 10, -4 }, { -12415, 10, -4 }, { -20348, 10, -4 }, { -14484, 10, -4 }, { -22245, 10, -4 }, { -2167, 10, -4 }, { -17532, 10, -4 }, { 1546, 10, -4 }, { 1374, 10, -3 }, { -3915, 10, -4 }, { 2243, 10, -3 }, { 473, 10, -3 } }, z { { -2905, 10, -4 }, { -4495, 10, -4 }, { 5472, 10, -4 }, { -2825, 10, -4 }, { -12267, 10, -4 }, { 402, 10, -4 }, { -4688, 10, -4 }, { 7387, 10, -4 }, { 541, 10, -4 }, { -2859, 10, -4 }, { -2599, 10, -4 }, { 2669, 10, -4 }, { 109, 10, -3 }, { 2609, 10, -4 }, { 1184, 10, -4 }, { 12307, 10, -4 }, { -11287, 10, -4 }, { -1511, 10, -4 }, { 10961, 10, -4 }, { -12633, 10, -4 }, { 6072, 10, -4 }, { 4356, 10, -4 }, { -823, 10, -4 }, { 13848, 10, -4 }, { -8127, 10, -4 }, { 10859, 10, -4 }, { -11116, 10, -4 }, { -1624, 10, -4 }, { -6909, 10, -4 }, { 10426, 10, -4 }, { 5203, 10, -4 }, { -12081, 10, -4 }, { 5139, 10, -4 }, { 22101, 10, -4 }, { -20048, 10, -4 }, { 19912, 10, -4 }, { -22372, 10, -4 }, { 8685, 10, -4 }, { 15083, 10, -4 }, { 16692, 10, -4 }, { 23612, 10, -4 }, { -15978, 10, -4 }, { 18246, 10, -4 }, { -20829, 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 "016B837F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 826055, 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 { 40838, 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 17603304843299649035", "10280341 67 18200301234526634632", "10533779 47 16515953784758368456", "10554248 39 17774730757506119494", "10816530 90 18343011221014359944", "11421887 21 18201166485732312736", "11973863 73 8214148491107414119", "125118 31 18410012148048266304", "12522641 24 17822284627413544546", "12539765 74 18413394228509797470", "13248334 5 18125162636571591631", "13540713 5 15911381740240832827", "13668630 136 12679452085348338087", "13673619 4 9511463312017411867", "13685833 64 9727630609520911187", "13782708 43 9295289422055058867", "13944108 23 18263650718707165612", "14117953 113 17988652878926762054", "14251757 52 18408885122490694705", "14617042 71 18411986828584128305", "15183329 4 17489873743014853328", "15198563 99 14117526398574778219", "15276724 80 18337387137333517173", "15475509 35 10953735638706694198", "1577012 14 18411697720875168918", "15840311 113 18334860502514821902", "16087824 20 18408605877668426428", "16989713 51 17059201726729685975", "16994733 274 18410852200269272114", "17134984 74 12463575063135569412", "1768 4 18411145740800829121", "17686467 74 17968097543626676153", "1818759 1 8286200578074440144", "18335252 114 18202283594045756668", "19301679 30 12468901071453198898", "19841028 212 9871755680622613676", "20691028 202 18340203115360984816", "20715895 44 18342462564869964462", "20721686 124 18271808974125189166", "21033648 29 17240769523104255746", "21298829 104 18411702118531504380", "21344244 181 11671778277982747692", "21521239 73 12175626174723994790", "21585482 111 18263367057344252668", "22224240 67 17530965770212154899", "23522609 53 17273716269040342755", "23524908 199 17917721172016198798", "23576562 1 16916209122022440585", "24771293 8 18113899402880351471", "2838139 119 18408597072325307230", "306946 40 17168413889075853789", "312425 54 16950562220677067218", "3383291 50 8935001460297572661", "3633792 109 18131641080506290558", "3711267 37 18342748373569527689", "397638 26 16732704956489171281", "397830 11 17968671513380094019", "4073 2 18413392021540217487", "4169191 19 18413109446861331809", "4258327 124 18201721769553400839", "4403749 210 18113903784649658059", "45377200 153 12678594500881596725", "465052 167 10737285749287164514", "5047190 47 18059569256213823745", "5104073 3 14780131782084900235", "5470011 282 11815890167449853970", "5718773 13 9223235134793321379", "5911458 16 18344149189494304297", "59682541 35 17603873304112758369", "6328613 192 18413671322639951441", "9689198 14 18040155127745432521" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54025, 10, -2 }, { 2979, 10, -2 }, { 295, 10, -2 }, { 112, 10, -2 }, { 2871, 10, -2 }, { 121, 10, -2 }, { -2, 10, -2 }, { 2845, 10, -2 }, { 58, 10, -2 }, { -426, 10, -2 }, { 32, 10, -2 }, { 126, 10, -2 }, { -21, 10, -2 }, { -129, 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 { 1168848, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2998, 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, 12, 27, 38, 21, 63, 41, 32, 75, 86, 11, 67, 58, 52, 34, 87, 82, 5, 66, 88, 108, 36, 40, 15, 83, 49, 106, 59, 61, 62, 57, 44, 93, 25, 97, 73, 77, 98, 89, 71, 19, 79, 96, 54, 37, 33, 4, 74, 92, 42, 55, 105, 3, 6, 51, 22, 53, 95, 13, 70, 14, 85, 80, 72, 20, 81, 68, 94, 10, 47, 56, 64, 107, 46, 23, 102, 76, 78, 84, 90, 2, 45, 24, 9, 60, 39, 99, 29, 100, 8, 109, 91, 28, 26, 17, 101, 7, 35, 104, 18, 43, 65, 31, 69, 103, 30, 48, 16, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.24", "10 0.25", "11 0.65", "12 0.62", "13 0.12", "14 -0.18", "15 0.03", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.34", "22 0.12", "23 0.57", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.19", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.42", "7 -0.7", "8 -0.55", "9 0.3" } }, { 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 { 64, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 6 11 12 13 rings", "5 6 7 9 10 11 rings", "6 15 16 17 18 19 20 rings", "6 22 24 25 26 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }