PC-Compounds ::= { { id { id cid 55515347 }, 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 { s, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 22, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 22, 23, 15, 21, 25, 21, 26, 29, 24, 10, 13, 15, 20, 23, 23, 24, 40, 11, 30, 31, 12, 32, 33, 13, 14, 16, 17, 34, 18, 19, 35, 19, 21, 20, 36, 37, 38, 22, 39, 26, 41, 42, 43, 27, 28, 44, 29, 45, 46 }, order { single, single, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single } }, 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 { { -35617, 10, -4 }, { 3559, 10, -4 }, { 78223, 10, -4 }, { 68661, 10, -4 }, { -72319, 10, -4 }, { -44041, 10, -4 }, { 19548, 10, -4 }, { -25542, 10, -4 }, { -47764, 10, -4 }, { 23606, 10, -4 }, { 38293, 10, -4 }, { 41616, 10, -4 }, { 30647, 10, -4 }, { 53812, 10, -4 }, { 6962, 10, -4 }, { 31687, 10, -4 }, { 54942, 10, -4 }, { -3106, 10, -4 }, { 43952, 10, -4 }, { -16157, 10, -4 }, { 67592, 10, -4 }, { -19811, 10, -4 }, { -36198, 10, -4 }, { -51155, 10, -4 }, { 91271, 10, -4 }, { -64501, 10, -4 }, { -70891, 10, -4 }, { -83442, 10, -4 }, { -83826, 10, -4 }, { 22233, 10, -4 }, { 17151, 10, -4 }, { 44518, 10, -4 }, { 39419, 10, -4 }, { 62102, 10, -4 }, { 23412, 10, -4 }, { -4633, 10, -4 }, { 716, 10, -4 }, { 44821, 10, -4 }, { -14161, 10, -4 }, { -54735, 10, -4 }, { 93046, 10, -4 }, { 92312, 10, -4 }, { 98629, 10, -4 }, { -67036, 10, -4 }, { -91234, 10, -4 }, { -91169, 10, -4 } }, y { { 22264, 10, -4 }, { 3516, 10, -4 }, { -8331, 10, -4 }, { -28047, 10, -4 }, { -815, 10, -3 }, { -9466, 10, -4 }, { 11642, 10, -4 }, { 10717, 10, -4 }, { 4008, 10, -4 }, { 20727, 10, -4 }, { 17829, 10, -4 }, { 6992, 10, -4 }, { 3675, 10, -4 }, { 558, 10, -4 }, { 11074, 10, -4 }, { -6219, 10, -4 }, { -9395, 10, -4 }, { 2079, 10, -3 }, { -12757, 10, -4 }, { 19658, 10, -4 }, { -16343, 10, -4 }, { 26826, 10, -4 }, { 1124, 10, -3 }, { -5738, 10, -4 }, { -14063, 10, -4 }, { -12111, 10, -4 }, { -21741, 10, -4 }, { -23829, 10, -4 }, { -15327, 10, -4 }, { 31093, 10, -4 }, { 19005, 10, -4 }, { 26683, 10, -4 }, { 1438, 10, -3 }, { 3299, 10, -4 }, { -9066, 10, -4 }, { 18605, 10, -4 }, { 31012, 10, -4 }, { -20499, 10, -4 }, { 34277, 10, -4 }, { 6014, 10, -4 }, { -16957, 10, -4 }, { -2269, 10, -3 }, { -6501, 10, -4 }, { -26668, 10, -4 }, { -30673, 10, -4 }, { -13297, 10, -4 } }, z { { 18748, 10, -4 }, { 10277, 10, -4 }, { 676, 10, -4 }, { 7725, 10, -4 }, { 653, 10, -3 }, { -14605, 10, -4 }, { -4657, 10, -4 }, { -207, 10, -3 }, { 4378, 10, -4 }, { -15588, 10, -4 }, { -18864, 10, -4 }, { -9139, 10, -4 }, { -1159, 10, -4 }, { -7667, 10, -4 }, { 1173, 10, -4 }, { 8511, 10, -4 }, { 2034, 10, -4 }, { -452, 10, -3 }, { 10061, 10, -4 }, { 2702, 10, -4 }, { 3832, 10, -4 }, { 13903, 10, -4 }, { 5609, 10, -4 }, { -5336, 10, -4 }, { 2043, 10, -4 }, { -3856, 10, -4 }, { -11316, 10, -4 }, { -5117, 10, -4 }, { 5691, 10, -4 }, { -12318, 10, -4 }, { -24271, 10, -4 }, { -17245, 10, -4 }, { -29189, 10, -4 }, { -14118, 10, -4 }, { 14891, 10, -4 }, { -15145, 10, -4 }, { -359, 10, -3 }, { 17651, 10, -4 }, { 19323, 10, -4 }, { 1151, 10, -3 }, { 12443, 10, -4 }, { -4603, 10, -4 }, { -817, 10, -4 }, { -20129, 10, -4 }, { -8145, 10, -4 }, { 13349, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034F18D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 676469, 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 { 45759, 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 12823301199883663119", "10100884 174 18411415124886374098", "10162869 55 17966971630782138958", "10299344 5 18409452514257983887", "10622 236 18116417164497073299", "10883706 17 18188214324455724731", "11135609 99 18409730707236589566", "11386260 185 15936415584590760310", "11443803 9 17985562276327784812", "11973863 73 18338526257692568009", "12120059 9 16153423949045969688", "12166972 35 18260267490746068573", "13248334 5 17979632665458130977", "13668630 136 18113614590856488847", "13947934 56 18409726245340834973", "14068700 675 18273217525976694713", "14251757 52 9511466627768541839", "14671636 106 18342737417107350962", "14705955 166 15554180194528324467", "15064986 266 17676778621695264281", "15145347 29 18265628593848804258", "15183329 4 16153419541766289009", "15188451 53 18343300357721861873", "15320294 125 18272647970057520295", "17134984 74 17313099786966341947", "17686467 74 18130780162490584776", "20028762 73 18410012100893952774", "2026 5 18187362082463730306", "20691028 202 10015281543187469714", "208703 8 18408881836835607239", "21033648 29 15482397438967557449", "21130935 74 18127691531538888906", "21585482 111 10663837264566729779", "21585483 132 17968648303667405874", "21756936 100 9871456630645203581", "21792938 703 18187650270473662530", "22002106 203 18041550327563299354", "22956985 138 17842010892027999614", "23389318 12 18040440997491655646", "23522609 53 18123786203502538673", "23524908 199 11891319925892023912", "23559900 14 16443644453628495860", "3004659 81 18114175358987551473", "306946 40 14562817703350206758", "312425 54 14836408055912287989", "3178227 256 14836400329630189930", "3383291 50 18413107281892470283", "3472631 163 10809343339108863105", "3504750 166 18049443639232753016", "406291 66 18410007728189925555", "4098825 35 17749383751186021805", "439807 62 18408324410948476839", "4461854 278 17775286088240656702", "44880568 143 16298098787749183493", "4516262 110 10447933845215004689", "5028188 123 18269002995181258860", "5104073 3 17561084713274195081", "54039377 194 18409166610405528999", "5470011 282 17822577213248460255", "5718773 13 18409446981527729743", "57527295 17 16661475212850099316", "5874358 3 17459733853814738226", "59682541 52 15574978573258056665", "6691757 9 17986395482634501769", "96874 4 18410570695586739391", "9953998 17 15267057060628561719" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55637, 10, -2 }, { 2692, 10, -2 }, { 293, 10, -2 }, { 14, 10, -1 }, { 73, 10, -1 }, { 24, 10, -2 }, { 13, 10, -2 }, { -2844, 10, -2 }, { -33, 10, -2 }, { 171, 10, -2 }, { -32, 10, -2 }, { 6, 10, -2 }, { 62, 10, -2 }, { -395, 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 { 1203282, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 308, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 78, 26, 41, 44, 40, 31, 103, 116, 106, 33, 74, 72, 48, 69, 63, 89, 92, 84, 90, 75, 18, 11, 16, 56, 88, 28, 24, 114, 104, 60, 54, 110, 111, 10, 118, 17, 19, 6, 23, 80, 107, 55, 59, 67, 22, 9, 108, 100, 38, 117, 64, 79, 85, 5, 27, 46, 82, 105, 30, 35, 34, 97, 70, 87, 12, 73, 62, 101, 7, 109, 65, 83, 81, 53, 71, 96, 95, 13, 43, 61, 93, 51, 32, 68, 50, 42, 76, 113, 8, 37, 99, 115, 39, 58, 102, 15, 29, 86, 47, 14, 94, 25, 45, 112, 2, 66, 98, 4, 20, 3, 77, 21, 52, 91, 36, 57, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 0.3", "11 0.14", "12 -0.14", "13 0.12", "14 -0.15", "15 0.57", "16 -0.15", "17 0.09", "18 0.24", "19 -0.15", "2 -0.57", "20 0.05", "21 0.63", "22 -0.11", "23 0.44", "24 0.71", "25 0.28", "26 0.05", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.43", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.28", "6 -0.57", "7 -0.48", "8 -0.57", "9 -0.49" } }, { 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 1 8 20 22 23 rings", "5 5 26 27 28 29 rings", "5 7 10 11 12 13 rings", "6 12 13 14 16 17 19 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }