PC-Compounds ::= { { id { id cid 40634 }, 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 }, element { o, o, o, o, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 5, 9, 14, 35, 15, 36, 15, 6, 12, 15, 7, 19, 20, 8, 21, 22, 9, 10, 11, 14, 16, 13, 17, 23, 24, 25, 14, 18, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 12, below 15, parity any, type tetrahedral } }, 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 }, conformers { { x { { 11451, 10, -4 }, { -39059, 10, -4 }, { 3865, 10, -3 }, { 21251, 10, -4 }, { 22889, 10, -4 }, { 20344, 10, -4 }, { 8501, 10, -4 }, { -2893, 10, -4 }, { -779, 10, -4 }, { -15818, 10, -4 }, { -11518, 10, -4 }, { 34148, 10, -4 }, { -2436, 10, -3 }, { -26506, 10, -4 }, { 27204, 10, -4 }, { -18402, 10, -4 }, { -9245, 10, -4 }, { -3586, 10, -3 }, { 17987, 10, -4 }, { 29165, 10, -4 }, { 5679, 10, -4 }, { 11435, 10, -4 }, { 43327, 10, -4 }, { 36578, 10, -4 }, { 3106, 10, -3 }, { -22046, 10, -4 }, { -25731, 10, -4 }, { -9547, 10, -4 }, { 296, 10, -4 }, { -9367, 10, -4 }, { -16905, 10, -4 }, { -33425, 10, -4 }, { -44825, 10, -4 }, { -38526, 10, -4 }, { -39941, 10, -4 }, { 41616, 10, -4 } }, y { { 10647, 10, -4 }, { -9838, 10, -4 }, { -6209, 10, -4 }, { 5834, 10, -4 }, { 2083, 10, -4 }, { -1166, 10, -3 }, { -18573, 10, -4 }, { -8966, 10, -4 }, { 4859, 10, -4 }, { -13827, 10, -4 }, { 1367, 10, -3 }, { 9236, 10, -4 }, { 8734, 10, -4 }, { -501, 10, -3 }, { 976, 10, -4 }, { -28551, 10, -4 }, { 28454, 10, -4 }, { 18141, 10, -4 }, { -10322, 10, -4 }, { -1815, 10, -3 }, { -27036, 10, -4 }, { -22447, 10, -4 }, { 3281, 10, -4 }, { 18815, 10, -4 }, { 11586, 10, -4 }, { -32341, 10, -4 }, { -30881, 10, -4 }, { -34295, 10, -4 }, { 31135, 10, -4 }, { 3273, 10, -3 }, { 33374, 10, -4 }, { 26061, 10, -4 }, { 13232, 10, -4 }, { 22647, 10, -4 }, { -18811, 10, -4 }, { -7061, 10, -4 } }, z { { 5327, 10, -4 }, { -3602, 10, -4 }, { -10664, 10, -4 }, { -19137, 10, -4 }, { 4769, 10, -4 }, { 11029, 10, -4 }, { 4382, 10, -4 }, { 2715, 10, -4 }, { 3182, 10, -4 }, { 323, 10, -4 }, { 1624, 10, -4 }, { 12264, 10, -4 }, { -629, 10, -4 }, { -1316, 10, -4 }, { -9635, 10, -4 }, { -584, 10, -4 }, { 2299, 10, -4 }, { -2347, 10, -4 }, { 21681, 10, -4 }, { 10506, 10, -4 }, { 10746, 10, -4 }, { -5446, 10, -4 }, { 12756, 10, -4 }, { 7503, 10, -4 }, { 22519, 10, -4 }, { 9017, 10, -4 }, { -8391, 10, -4 }, { -3443, 10, -4 }, { 6941, 10, -4 }, { -7781, 10, -4 }, { 8385, 10, -4 }, { -951, 10, -3 }, { -6266, 10, -4 }, { 727, 10, -3 }, { -1, 10, -3 }, { -19975, 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 "00009EBA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 575955, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35613, 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 { "10498660 4 18409727339808129965", "10967382 1 18338507629702083955", "11132069 177 18412538812636249289", "11578080 2 17172604221302974076", "11640471 11 17386866065255407324", "12173636 292 18338227147026680397", "12202030 40 16774077409736101486", "12236239 1 17676199200209505424", "12423570 1 12502175149098955418", "12553582 1 18337953510497133971", "13134695 92 15430577551130046076", "13140716 1 17977100494441460619", "13221675 6 18410011082843902179", "13296908 3 17989204854115108881", "13538477 17 18261109651689968666", "14115302 16 18187644747050676102", "14614273 12 18188191161606711749", "15219456 202 17846777429737034328", "15309172 13 18339930299127734785", "15775835 57 18335143029320702232", "16752209 62 18410006629036552215", "16945 1 18336826484981545923", "18186145 218 18201718405871425745", "19868273 293 18261673684075446805", "19868273 325 18410293657157913821", "20510252 161 18272929423432624321", "20645476 183 18113626659624939431", "21197605 99 14082626198481546442", "21501502 16 18264202526449173763", "22802520 49 18202294592956160174", "2334 1 17472696305294116875", "23402539 116 18199731669826912156", "23419403 2 17181603844229740164", "23493267 7 17822303357100718419", "23557571 272 18272650198923687944", "23559900 14 18343304743827398484", "23598291 2 17750510663903318858", "2748010 2 17688864655022802163", "350125 39 17977104556974295449", "537710 114 18333730230462964975", "7364860 26 18125714591766463122", "77492 1 17603580854961797784", "81228 2 18412832403721015889", "9709674 26 18272646895893344638", "9981440 41 17248943473208458460" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34695, 10, -2 }, { 587, 10, -2 }, { 256, 10, -2 }, { 107, 10, -2 }, { 48, 10, -2 }, { 2, 10, -1 }, { 29, 10, -2 }, { -56, 10, -2 }, { 8, 10, -1 }, { -188, 10, -2 }, { -24, 10, -2 }, { 116, 10, -2 }, { -9, 10, -2 }, { -1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 747859, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1933, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.36", "10 -0.14", "11 -0.14", "13 -0.14", "14 0.08", "15 0.66", "16 0.14", "17 0.14", "18 0.14", "2 -0.53", "3 -0.65", "35 0.45", "36 0.5", "4 -0.57", "5 0.34", "7 0.14", "8 -0.14", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 18, 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 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 15 anion", "6 1 5 6 7 8 9 rings", "6 8 9 10 11 13 14 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }