PC-Compounds ::= { { id { id cid 53452934 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 12, 23, 8, 10, 12, 6, 8, 12, 26, 10, 11, 8, 9, 13, 10, 14, 15, 27, 16, 28, 17, 29, 18, 19, 17, 30, 31, 21, 32, 22, 33, 21, 22, 24, 34, 35, 25, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, double, double, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 12, below 26, parity any, type tetrahedral }, planar { left 6, ltop 5, lbottom 10, right 11, rtop 15, rbottom 27, 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 }, conformers { { x { { 13878, 10, -4 }, { 33612, 10, -4 }, { -932, 10, -3 }, { 25687, 10, -4 }, { 14389, 10, -4 }, { 1111, 10, -4 }, { 2382, 10, -3 }, { 24521, 10, -4 }, { 12507, 10, -4 }, { 529, 10, -4 }, { -10548, 10, -4 }, { 18769, 10, -4 }, { 34769, 10, -4 }, { 12257, 10, -4 }, { -23901, 10, -4 }, { 34437, 10, -4 }, { 23213, 10, -4 }, { -29855, 10, -4 }, { -3061, 10, -3 }, { -49227, 10, -4 }, { -42518, 10, -4 }, { -43273, 10, -4 }, { 17332, 10, -4 }, { -6277, 10, -3 }, { 11193, 10, -4 }, { 13469, 10, -4 }, { -10598, 10, -4 }, { 43678, 10, -4 }, { 3591, 10, -4 }, { 42949, 10, -4 }, { 22967, 10, -4 }, { -24745, 10, -4 }, { -26095, 10, -4 }, { -47044, 10, -4 }, { -48392, 10, -4 }, { 28234, 10, -4 }, { 13488, 10, -4 }, { -61888, 10, -4 }, { -68811, 10, -4 }, { -68231, 10, -4 }, { 13634, 10, -4 }, { 301, 10, -4 }, { 14804, 10, -4 } }, y { { -31558, 10, -4 }, { -746, 10, -4 }, { 10727, 10, -4 }, { -15611, 10, -4 }, { -9829, 10, -4 }, { -4184, 10, -4 }, { 13541, 10, -4 }, { 1007, 10, -4 }, { 16598, 10, -4 }, { 791, 10, -3 }, { -9418, 10, -4 }, { -19048, 10, -4 }, { 22274, 10, -4 }, { 2838, 10, -3 }, { -4232, 10, -4 }, { 33987, 10, -4 }, { 3702, 10, -3 }, { 5407, 10, -4 }, { -8941, 10, -4 }, { 5625, 10, -4 }, { 10335, 10, -4 }, { -4013, 10, -4 }, { -41436, 10, -4 }, { 10886, 10, -4 }, { -54682, 10, -4 }, { -15551, 10, -4 }, { -18244, 10, -4 }, { 20087, 10, -4 }, { 31056, 10, -4 }, { 40733, 10, -4 }, { 46146, 10, -4 }, { 9179, 10, -4 }, { -16452, 10, -4 }, { 17857, 10, -4 }, { -7747, 10, -4 }, { -4241, 10, -3 }, { -38383, 10, -4 }, { 19613, 10, -4 }, { 3286, 10, -4 }, { 13811, 10, -4 }, { -62481, 10, -4 }, { -53813, 10, -4 }, { -57779, 10, -4 } }, z { { 162, 10, -4 }, { 19754, 10, -4 }, { -10442, 10, -4 }, { -11669, 10, -4 }, { 8777, 10, -4 }, { 4907, 10, -4 }, { 3836, 10, -4 }, { 11684, 10, -4 }, { -3788, 10, -4 }, { -372, 10, -3 }, { 8993, 10, -4 }, { -2179, 10, -4 }, { 395, 10, -3 }, { -1137, 10, -3 }, { 568, 10, -3 }, { -3614, 10, -4 }, { -11281, 10, -4 }, { 13816, 10, -4 }, { -5608, 10, -4 }, { -617, 10, -4 }, { 10668, 10, -4 }, { -8756, 10, -4 }, { -9602, 10, -4 }, { -3983, 10, -4 }, { -5599, 10, -4 }, { 18115, 10, -4 }, { 15346, 10, -4 }, { 9777, 10, -4 }, { -17361, 10, -4 }, { -3545, 10, -4 }, { -17166, 10, -4 }, { 22642, 10, -4 }, { -12045, 10, -4 }, { 17075, 10, -4 }, { -17585, 10, -4 }, { -10113, 10, -4 }, { -19397, 10, -4 }, { -10529, 10, -4 }, { -9055, 10, -4 }, { 505, 10, -3 }, { -12866, 10, -4 }, { -4865, 10, -4 }, { 4263, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032FA08600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 710844, 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 { 35544, 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 { "10411042 1 17905608796288540683", "11135609 149 17762588743658891271", "12293681 25 17616784675235623606", "12633257 1 17677596700546936560", "12788726 201 16892591247185929987", "13140716 1 18041841826037954329", "13533116 47 18131064888894044707", "13540713 5 17394715616828415648", "13690498 29 17046848352113184622", "14790565 3 17317616726916095564", "15420108 30 18192701461436090696", "15439362 3 18339648944626808356", "15664445 248 18198360463306499582", "17138139 8 17267758277159004471", "17492 89 18341333297899159547", "17818456 19 17486500283071040825", "1813 80 18049727321527267659", "18681886 176 18267015240628765616", "20157964 124 18408036317612188749", "20715895 44 18189321400111784657", "20739085 24 18408597055135063680", "21033648 144 17969208113851390501", "21304303 282 17697296770624597740", "21307412 95 17983610600274966252", "21524375 3 17828206824088170024", "22149856 69 18200326515484614019", "2255824 54 18413112736131164186", "22907989 373 17114672267852595092", "23559900 14 18343016662537209875", "266924 78 18053140360127794875", "3060560 45 18411422825909434814", "3091708 16 8681532157099994682", "38695281 34 18338802333172713582", "394222 165 17970341736078088520", "397830 11 17968958465542439521", "4017518 198 18130792304842892598", "4409770 3 16537085009851687347", "474 4 18335982055856797017", "495365 180 18339919415306436897", "59025328 239 17621835904905564927", "7364860 26 18410580578037332108", "8272917 22 18409729569122776117", "9981440 41 18266741479296897481" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49101, 10, -2 }, { 874, 10, -2 }, { 52, 10, -1 }, { 131, 10, -2 }, { 1488, 10, -2 }, { 693, 10, -2 }, { 25, 10, -2 }, { -584, 10, -2 }, { 8, 10, -2 }, { -7, 10, 0 }, { -254, 10, -2 }, { -3, 10, -1 }, { -1, 10, -1 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1073976, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2654, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 12, 13, 3, 4, 10, 9, 7, 11, 6, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.43", "10 0.47", "11 -0.18", "12 0.66", "13 -0.15", "14 -0.15", "15 0.03", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.28", "24 0.14", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 0.26", "6 -0.12", "7 0.09", "8 0.42", "9 0.09" } }, { 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 { 42, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 anion", "6 15 18 19 20 21 22 rings", "6 5 6 7 8 9 10 rings", "6 7 9 13 14 16 17 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }