PC-Compounds ::= { { id { id cid 17374543 }, 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 }, element { br, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 18, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 20, 8, 15, 11, 19, 6, 17, 19, 34, 8, 10, 11, 12, 10, 14, 16, 25, 13, 14, 26, 15, 17, 27, 28, 29, 30, 31, 32, 19, 20, 21, 22, 23, 33, 24, 35, 24, 36, 37 }, order { single, single, single, double, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 5, ltop -1, lbottom 6, right 17, rtop 13, rbottom 32, parity same, 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 }, conformers { { x { { 48272, 10, -4 }, { -3554, 10, -3 }, { -16029, 10, -4 }, { 2707, 10, -3 }, { 7677, 10, -4 }, { 20881, 10, -4 }, { -3661, 10, -3 }, { -42692, 10, -4 }, { -58315, 10, -4 }, { -44402, 10, -4 }, { -21887, 10, -4 }, { -56603, 10, -4 }, { -14669, 10, -4 }, { -64403, 10, -4 }, { -21819, 10, -4 }, { -66719, 10, -4 }, { -85, 10, -4 }, { 44315, 10, -4 }, { 30008, 10, -4 }, { 53452, 10, -4 }, { 48507, 10, -4 }, { 66781, 10, -4 }, { 61838, 10, -4 }, { 70974, 10, -4 }, { -39737, 10, -4 }, { -61425, 10, -4 }, { -75233, 10, -4 }, { -17548, 10, -4 }, { -68358, 10, -4 }, { -61911, 10, -4 }, { -76452, 10, -4 }, { 4003, 10, -4 }, { 41539, 10, -4 }, { 2362, 10, -3 }, { 74048, 10, -4 }, { 65107, 10, -4 }, { 81354, 10, -4 } }, y { { 21856, 10, -4 }, { -22103, 10, -4 }, { 12644, 10, -4 }, { 1704, 10, -3 }, { -145, 10, -3 }, { -4427, 10, -4 }, { 1484, 10, -4 }, { -10693, 10, -4 }, { 11797, 10, -4 }, { 12771, 10, -4 }, { 2241, 10, -4 }, { -11633, 10, -4 }, { -10325, 10, -4 }, { -374, 10, -4 }, { -21267, 10, -4 }, { 23797, 10, -4 }, { -11471, 10, -4 }, { 154, 10, -3 }, { 5523, 10, -4 }, { 7764, 10, -4 }, { -8793, 10, -4 }, { 3655, 10, -4 }, { -12901, 10, -4 }, { -6676, 10, -4 }, { 22289, 10, -4 }, { -21067, 10, -4 }, { -1206, 10, -4 }, { -30941, 10, -4 }, { 29487, 10, -4 }, { 30325, 10, -4 }, { 2094, 10, -3 }, { -21469, 10, -4 }, { -13719, 10, -4 }, { -13885, 10, -4 }, { 8383, 10, -4 }, { -20936, 10, -4 }, { -9874, 10, -4 } }, z { { 17739, 10, -4 }, { 5379, 10, -4 }, { -3521, 10, -4 }, { -6011, 10, -4 }, { -446, 10, -4 }, { 6, 10, -3 }, { -421, 10, -4 }, { 2686, 10, -4 }, { -2598, 10, -4 }, { -3074, 10, -4 }, { -857, 10, -4 }, { 3154, 10, -4 }, { 212, 10, -3 }, { 508, 10, -4 }, { 4941, 10, -4 }, { -5426, 10, -4 }, { 2155, 10, -4 }, { -2372, 10, -4 }, { -2902, 10, -4 }, { 6133, 10, -4 }, { -10752, 10, -4 }, { 6258, 10, -4 }, { -10627, 10, -4 }, { -2123, 10, -4 }, { -5483, 10, -4 }, { 5568, 10, -4 }, { 914, 10, -4 }, { 7254, 10, -4 }, { 3779, 10, -4 }, { -12792, 10, -4 }, { -9557, 10, -4 }, { 4545, 10, -4 }, { -17487, 10, -4 }, { 2545, 10, -4 }, { 12816, 10, -4 }, { -17162, 10, -4 }, { -2031, 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 "01091D4F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 671366, 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 { 4571, 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 { "10299344 5 17168144533884928274", "10319926 262 18261109720314526211", "10411042 1 17974574903981488811", "10638233 991 15647062577107955734", "10835480 77 18272928358391855384", "11315181 36 17989491827034976673", "11524674 6 17846779615675558783", "11719270 70 18202282477444749494", "12166972 35 18335706069843522300", "12236239 1 17313107470562483638", "13402501 40 18413389830351691004", "13533116 47 14979684243707429094", "13878862 14 17417796371465501832", "14251764 18 17894351103337617222", "14294032 229 17460032881431568829", "14556957 393 15913336801169531705", "14856354 85 15864079788615805763", "14933364 13 18411702092930070224", "15183329 4 18410296869925365698", "15348495 7 18271241746092916922", "15419008 47 18342454833781879456", "15778101 99 18336267856456242737", "15799311 1 14634870859684643498", "17844677 252 18060146444283556080", "19489759 90 18333450958704406291", "20157964 124 17561365089397861044", "20281389 69 18409449202073450633", "21033648 29 18200579415473704648", "21267235 1 18187936114028217811", "21279426 13 18342174462247279673", "21859007 373 18337945710493795732", "220451 1 15068623803222431034", "23198884 109 17560803217317798307", "23522609 53 16733568047173176660", "23559900 14 18412823611880684824", "2838139 119 18272928319731562973", "3004659 81 18040720285940038140", "335352 9 18334296465929419517", "3383291 50 18114747156911967035", "3545911 37 18408323276428452526", "4073 2 18113904918183173482", "5104073 3 17677333955906837696", "5385378 56 18041841688367444387", "542803 24 16443347580708115278", "559249 180 18333450945772064047", "59755656 215 18408888404231259246", "59755656 520 16443067214012510683", "9995097 60 18341896303175115102" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47228, 10, -2 }, { 2147, 10, -2 }, { 214, 10, -2 }, { 98, 10, -2 }, { 593, 10, -2 }, { 46, 10, -2 }, { 15, 10, -2 }, { 391, 10, -2 }, { -107, 10, -2 }, { -115, 10, -2 }, { 34, 10, -2 }, { 107, 10, -2 }, { 23, 10, -2 }, { 282, 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 { 101784, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2649, 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, 13, 12, 6, 9, 3, 10, 8, 14, 4, 11, 7, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.11", "10 -0.15", "11 0.47", "12 -0.15", "13 0.03", "14 -0.15", "15 -0.07", "16 0.14", "17 0.38", "18 0.09", "19 0.54", "2 -0.16", "20 0.11", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "32 0.06", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.51", "6 -0.37", "7 0.09", "8 0.08", "9 -0.14" } }, { 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "6 18 20 21 22 23 24 rings", "6 2 7 8 11 13 15 rings", "6 7 8 9 10 12 14 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }