PC-Compound ::= { id { id cid 2802050 }, 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 { o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 5, value -1 }, { aid 8, value 1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 15, 16, 8, 8, 9, 9, 16, 22, 23, 20, 24, 11, 12, 13, 14, 19, 15, 17, 16, 18, 15, 21, 20, 28, 20, 29, 25, 30, 24, 31, 26, 32, 33, 27, 34, 35, 25, 36, 37, 38, 39, 40, 41, 42 }, order { double, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 { { 8134, 10, -4 }, { -11516, 10, -4 }, { -45254, 10, -4 }, { -52622, 10, -4 }, { 58914, 10, -4 }, { 57716, 10, -4 }, { -12522, 10, -4 }, { -43227, 10, -4 }, { 52259, 10, -4 }, { -3914, 10, -4 }, { 10385, 10, -4 }, { -657, 10, -3 }, { -14419, 10, -4 }, { 16841, 10, -4 }, { 6402, 10, -4 }, { -12666, 10, -4 }, { -1931, 10, -3 }, { -27453, 10, -4 }, { 17912, 10, -4 }, { -29867, 10, -4 }, { 30549, 10, -4 }, { -10973, 10, -4 }, { -13914, 10, -4 }, { 38093, 10, -4 }, { 31848, 10, -4 }, { 361, 10, -3 }, { -28437, 10, -4 }, { -2075, 10, -3 }, { -35711, 10, -4 }, { 13494, 10, -4 }, { 34976, 10, -4 }, { -16647, 10, -4 }, { -15254, 10, -4 }, { -8217, 10, -4 }, { -9531, 10, -4 }, { 37633, 10, -4 }, { 8511, 10, -4 }, { 4502, 10, -4 }, { 9095, 10, -4 }, { -32939, 10, -4 }, { -29205, 10, -4 }, { -34506, 10, -4 } }, y { { -35944, 10, -4 }, { 21798, 10, -4 }, { -30997, 10, -4 }, { -109, 10, -2 }, { 6224, 10, -4 }, { -15184, 10, -4 }, { 2801, 10, -3 }, { -18887, 10, -4 }, { -4226, 10, -4 }, { -4031, 10, -4 }, { -1836, 10, -4 }, { -17535, 10, -4 }, { 4617, 10, -4 }, { -13942, 10, -4 }, { -24267, 10, -4 }, { 18729, 10, -4 }, { -2282, 10, -3 }, { -492, 10, -4 }, { 9579, 10, -4 }, { -14063, 10, -4 }, { -15167, 10, -4 }, { 42311, 10, -4 }, { 23921, 10, -4 }, { -3632, 10, -4 }, { 8608, 10, -4 }, { 46404, 10, -4 }, { 23726, 10, -4 }, { -33329, 10, -4 }, { 6288, 10, -4 }, { 19117, 10, -4 }, { -24775, 10, -4 }, { 47845, 10, -4 }, { 44792, 10, -4 }, { 30838, 10, -4 }, { 14035, 10, -4 }, { 17662, 10, -4 }, { 43534, 10, -4 }, { 57254, 10, -4 }, { 41746, 10, -4 }, { 33665, 10, -4 }, { 20686, 10, -4 }, { 16854, 10, -4 } }, z { { -5326, 10, -4 }, { 19961, 10, -4 }, { -1176, 10, -4 }, { 3694, 10, -4 }, { 1266, 10, -4 }, { -3441, 10, -4 }, { -2553, 10, -4 }, { 1388, 10, -4 }, { -701, 10, -4 }, { 2465, 10, -4 }, { 2152, 10, -4 }, { -389, 10, -4 }, { 4977, 10, -4 }, { -902, 10, -4 }, { -2613, 10, -4 }, { 8021, 10, -4 }, { -847, 10, -4 }, { 4573, 10, -4 }, { 4272, 10, -4 }, { 1692, 10, -4 }, { -194, 10, -3 }, { -294, 10, -4 }, { -16512, 10, -4 }, { 205, 10, -4 }, { 3278, 10, -4 }, { -433, 10, -4 }, { -20815, 10, -4 }, { -31, 10, -2 }, { 6676, 10, -4 }, { 6753, 10, -4 }, { -4323, 10, -4 }, { -7852, 10, -4 }, { 9483, 10, -4 }, { -22824, 10, -4 }, { -18098, 10, -4 }, { 4995, 10, -4 }, { -979, 10, -3 }, { 697, 10, -4 }, { 781, 10, -3 }, { -19884, 10, -4 }, { -31304, 10, -4 }, { -14903, 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 "002AC18200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 931402, 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 { 56157, 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 18339081591788595930", "10670039 82 18263664943395289252", "10967382 1 18196935701994222930", "1100329 8 18051415363743697891", "11045515 52 18261672670621355565", "11578080 2 17460591411863486270", "11582403 64 16302597783235324269", "12403259 226 18343299267264093872", "12788726 201 18186513289450871771", "13140716 1 18268437995368336018", "138480 1 15456214429246192872", "14223421 5 18267589000598164975", "14347332 77 18410855413469772574", "14713325 29 18266463113823715496", "14955137 171 18193290791400540683", "15131766 46 14978523292419510114", "15439362 3 17833264599599571125", "16087824 20 18338519617847993585", "167882 2 17904765836231828857", "17357779 13 18266158673994444647", "20510252 161 18343303652257079946", "20600515 1 18127990778319753535", "20739085 24 18195269886365282275", "21049683 271 17972044901100558255", "21267235 1 18341905137564536594", "21641784 216 18113914766110329284", "22182313 1 18196909240753836736", "22907989 373 18336263457666226076", "23402539 116 18271804665649809743", "23419403 2 17915720150178073305", "23557571 272 18408325458134637246", "23558518 356 18117569426570208946", "23559900 14 18268987768340442027", "23566358 2 18198626518918178414", "238 59 16455707998444073021", "2748010 2 18269536373256205233", "283562 15 18410012121941287858", "335352 9 18341614862964474159", "3380486 145 18335998471506859905", "350125 39 18412548721436959504", "469060 322 18411430509057288728", "57527358 35 14926743733534980405", "59755656 215 18340208488017088167" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50549, 10, -2 }, { 865, 10, -2 }, { 497, 10, -2 }, { 107, 10, -2 }, { 899, 10, -2 }, { 416, 10, -2 }, { -21, 10, -2 }, { -49, 10, -1 }, { -44, 10, -2 }, { -371, 10, -2 }, { -67, 10, -2 }, { -82, 10, -2 }, { 87, 10, -2 }, { 95, 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 { 1111783, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2753, 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 "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "28", "1 -0.57", "12 0.09", "13 0.09", "14 0.09", "15 0.4", "16 0.54", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.13", "21 -0.15", "22 0.3", "23 0.3", "24 0.13", "25 -0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "36 0.15", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.66", "8 0.91", "9 0.91" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "5 10 11 12 14 15 rings", "6 10 12 13 17 18 20 rings", "6 11 14 19 21 24 25 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 1 } }