PC-Compounds ::= { { id { id cid 11683556 }, 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 }, element { br, f, f, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 15, 16, 16, 17, 18, 18, 18, 19, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 15, 23, 27, 13, 22, 20, 8, 11, 18, 14, 20, 31, 19, 20, 21, 36, 11, 12, 13, 15, 14, 28, 16, 17, 19, 17, 29, 30, 32, 33, 34, 35, 23, 24, 38, 39, 40, 25, 26, 37, 27, 41, 27, 42 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 46882, 10, -4 }, { -4723, 10, -3 }, { -84182, 10, -4 }, { 4346, 10, -3 }, { -21153, 10, -4 }, { 47694, 10, -4 }, { -6696, 10, -4 }, { 58461, 10, -4 }, { -29543, 10, -4 }, { 30017, 10, -4 }, { 41733, 10, -4 }, { 17377, 10, -4 }, { 31229, 10, -4 }, { 5949, 10, -4 }, { 49119, 10, -4 }, { 198, 10, -2 }, { 7161, 10, -4 }, { 4366, 10, -3 }, { 59281, 10, -4 }, { -19382, 10, -4 }, { -43541, 10, -4 }, { 49403, 10, -4 }, { -52029, 10, -4 }, { -48458, 10, -4 }, { -65825, 10, -4 }, { -62252, 10, -4 }, { -70937, 10, -4 }, { 16398, 10, -4 }, { 20681, 10, -4 }, { -1175, 10, -4 }, { -6779, 10, -4 }, { 33521, 10, -4 }, { 44045, 10, -4 }, { 50491, 10, -4 }, { 67275, 10, -4 }, { -26591, 10, -4 }, { -42447, 10, -4 }, { 42541, 10, -4 }, { 58306, 10, -4 }, { 52477, 10, -4 }, { -72586, 10, -4 }, { -66252, 10, -4 } }, y { { -7294, 10, -4 }, { -26662, 10, -4 }, { 2758, 10, -4 }, { 21511, 10, -4 }, { 16322, 10, -4 }, { -12257, 10, -4 }, { -2034, 10, -4 }, { -19762, 10, -4 }, { -5388, 10, -4 }, { 1698, 10, -4 }, { -6724, 10, -4 }, { -4155, 10, -4 }, { 15523, 10, -4 }, { 3815, 10, -4 }, { -10904, 10, -4 }, { 23491, 10, -4 }, { 17638, 10, -4 }, { -10847, 10, -4 }, { -18899, 10, -4 }, { 4242, 10, -4 }, { -3324, 10, -4 }, { 25632, 10, -4 }, { -14205, 10, -4 }, { 9563, 10, -4 }, { -12141, 10, -4 }, { 11627, 10, -4 }, { 775, 10, -4 }, { -14941, 10, -4 }, { 34267, 10, -4 }, { 24486, 10, -4 }, { -12152, 10, -4 }, { -14777, 10, -4 }, { -257, 10, -4 }, { -16498, 10, -4 }, { -24153, 10, -4 }, { -15072, 10, -4 }, { 18477, 10, -4 }, { 24801, 10, -4 }, { 19567, 10, -4 }, { 36081, 10, -4 }, { -20588, 10, -4 }, { 21676, 10, -4 } }, z { { 28816, 10, -4 }, { 2816, 10, -4 }, { 149, 10, -4 }, { -3025, 10, -4 }, { -1817, 10, -4 }, { -11095, 10, -4 }, { -91, 10, -4 }, { -8209, 10, -4 }, { 471, 10, -4 }, { -86, 10, -3 }, { -144, 10, -4 }, { -126, 10, -4 }, { -2278, 10, -4 }, { -809, 10, -4 }, { 10659, 10, -4 }, { -2961, 10, -4 }, { -2226, 10, -4 }, { -24904, 10, -4 }, { 5095, 10, -4 }, { -607, 10, -4 }, { 397, 10, -4 }, { 9261, 10, -4 }, { 1588, 10, -4 }, { -874, 10, -4 }, { 1503, 10, -4 }, { -959, 10, -4 }, { 229, 10, -4 }, { 973, 10, -4 }, { -4069, 10, -4 }, { -2829, 10, -4 }, { 935, 10, -4 }, { -25982, 10, -4 }, { -27573, 10, -4 }, { -31303, 10, -4 }, { 1013, 10, -3 }, { 1429, 10, -4 }, { -1841, 10, -4 }, { 1776, 10, -3 }, { 11119, 10, -4 }, { 8258, 10, -4 }, { 2428, 10, -4 }, { -195, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00B246E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 833186, 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 { 4572, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 17417801878214266960", "10299344 5 17458629986768031699", "10411042 1 18266459811811626740", "11524674 6 17703788116220789391", "11719270 70 18060137626631606895", "11991303 11 14201407109738765201", "12166972 35 18040439888731418445", "12236239 1 18272652368277811113", "125118 31 11023838262379326931", "12616971 3 18130497604580001117", "13533116 47 18272651259822905616", "13685833 64 18410576162720982254", "13782708 43 18187363251258622267", "14211702 104 18262805197684315963", "14341114 176 18409171034728115853", "14347332 77 17677041348448579733", "14347424 109 18343861121679393576", "15183329 4 18333452023956438179", "15348495 7 17560509703157834731", "15419008 42 17983854485043722485", "15475509 35 17459170938114903920", "1577012 14 18202281455152063181", "17844677 252 18410299098976793685", "17857418 61 18113896044052479731", "18222031 100 18410862031997804538", "1979834 28 17489873721930498078", "20028762 73 18342739598297220438", "20554085 129 11891627866699799118", "21130935 74 18342177795542821619", "21267235 1 18410578348927972740", "21344244 78 17774995770453212928", "21792934 111 17846772980499465625", "23081809 10 17240767255208334301", "23522609 53 17606708870906718229", "23559900 14 18339356491961589449", "23569943 247 17241596226925394323", "239999 70 18343024389489330358", "29717793 49 18202005421424234165", "3004659 81 18333733511253574060", "3411729 13 18337949125710376648", "397830 11 17417233468208022931", "4073 2 17823984630664974521", "465052 167 18341615893613999294", "5104073 3 18412266159712314681", "59682541 52 14418133968488074802", "59755656 215 18337393743009153039" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51538, 10, -2 }, { 2085, 10, -2 }, { 24, 10, -1 }, { 143, 10, -2 }, { 3287, 10, -2 }, { 64, 10, -2 }, { -36, 10, -2 }, { -66, 10, -1 }, { -173, 10, -2 }, { -236, 10, -2 }, { -4, 10, -2 }, { -374, 10, -2 }, { -65, 10, -2 }, { 58, 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 { 1106467, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2906, 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, 26, 9, 36, 23, 32, 34, 25, 35, 3, 40, 30, 22, 6, 21, 10, 28, 38, 33, 37, 12, 24, 8, 17, 27, 29, 15, 7, 31, 18, 19, 16, 4, 20, 39, 11, 5, 2, 14, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.06", "10 0.05", "11 -0.2", "12 -0.15", "13 0.08", "14 0.12", "15 0.06", "16 -0.15", "17 -0.15", "18 0.26", "19 0.14", "2 -0.19", "20 0.69", "21 0.12", "22 0.28", "23 0.19", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.37", "35 0.15", "36 0.37", "37 0.15", "4 -0.36", "41 0.15", "42 0.15", "5 -0.57", "6 0.31", "7 -0.55", "8 -0.71", "9 -0.55" } }, { 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 { 6, 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 { "9", "1 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "1 9 donor", "5 6 8 11 15 19 rings", "6 10 12 13 14 16 17 rings", "6 21 23 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 } } }