PC-Compounds ::= { { id { id cid 62373 }, 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, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 10, 14, 10, 7, 8, 11, 5, 6, 9, 10, 7, 20, 21, 8, 22, 23, 24, 25, 26, 27, 12, 13, 28, 29, 30, 15, 31, 16, 32, 18, 19, 33, 17, 34, 17, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 { { -4046, 10, -4 }, { 8574, 10, -4 }, { 34865, 10, -4 }, { 5388, 10, -4 }, { 13, 10, -1 }, { 14118, 10, -4 }, { 27571, 10, -4 }, { 28711, 10, -4 }, { -8643, 10, -4 }, { 3672, 10, -4 }, { 48923, 10, -4 }, { -16609, 10, -4 }, { -13314, 10, -4 }, { -11929, 10, -4 }, { -29336, 10, -4 }, { -26042, 10, -4 }, { -34052, 10, -4 }, { -21176, 10, -4 }, { -19674, 10, -4 }, { 8012, 10, -4 }, { 13308, 10, -4 }, { 13962, 10, -4 }, { 10043, 10, -4 }, { 32234, 10, -4 }, { 27968, 10, -4 }, { 29564, 10, -4 }, { 34144, 10, -4 }, { 50149, 10, -4 }, { 53652, 10, -4 }, { 54474, 10, -4 }, { -13138, 10, -4 }, { -7588, 10, -4 }, { -5194, 10, -4 }, { -35573, 10, -4 }, { -29736, 10, -4 }, { -43966, 10, -4 }, { -27473, 10, -4 }, { -15821, 10, -4 }, { -27835, 10, -4 }, { -25713, 10, -4 }, { -1279, 10, -3 }, { -26268, 10, -4 } }, y { { -16986, 10, -4 }, { -16316, 10, -4 }, { 7498, 10, -4 }, { 3707, 10, -4 }, { 4498, 10, -4 }, { 10544, 10, -4 }, { -176, 10, -4 }, { 583, 10, -3 }, { 9993, 10, -4 }, { -10961, 10, -4 }, { 3474, 10, -4 }, { 9756, 10, -4 }, { 15886, 10, -4 }, { -28018, 10, -4 }, { 15456, 10, -4 }, { 21584, 10, -4 }, { 21369, 10, -4 }, { -23292, 10, -4 }, { -33844, 10, -4 }, { -1304, 10, -4 }, { 14918, 10, -4 }, { 21423, 10, -4 }, { 8905, 10, -4 }, { 1336, 10, -4 }, { -1094, 10, -3 }, { -4534, 10, -4 }, { 11955, 10, -4 }, { -7095, 10, -4 }, { 517, 10, -3 }, { 9509, 10, -4 }, { 5245, 10, -4 }, { 16246, 10, -4 }, { -35788, 10, -4 }, { 1529, 10, -3 }, { 26166, 10, -4 }, { 25799, 10, -4 }, { -31567, 10, -4 }, { -19509, 10, -4 }, { -15379, 10, -4 }, { -42434, 10, -4 }, { -37043, 10, -4 }, { -26312, 10, -4 } }, z { { 5692, 10, -4 }, { -13646, 10, -4 }, { 2023, 10, -4 }, { -371, 10, -4 }, { 13111, 10, -4 }, { -11204, 10, -4 }, { 12161, 10, -4 }, { -11173, 10, -4 }, { -37, 10, -4 }, { -3798, 10, -4 }, { 1672, 10, -4 }, { -11454, 10, -4 }, { 11683, 10, -4 }, { 1112, 10, -4 }, { -11153, 10, -4 }, { 11984, 10, -4 }, { 566, 10, -4 }, { -10003, 10, -4 }, { 12835, 10, -4 }, { 20979, 10, -4 }, { 16596, 10, -4 }, { -9618, 10, -4 }, { -21263, 10, -4 }, { 21977, 10, -4 }, { 10054, 10, -4 }, { -14622, 10, -4 }, { -18483, 10, -4 }, { -963, 10, -4 }, { 1141, 10, -3 }, { -5596, 10, -4 }, { -20703, 10, -4 }, { 20875, 10, -4 }, { -2714, 10, -4 }, { -20042, 10, -4 }, { 21113, 10, -4 }, { 803, 10, -4 }, { -13458, 10, -4 }, { -18744, 10, -4 }, { -6436, 10, -4 }, { 9762, 10, -4 }, { 20731, 10, -4 }, { 17286, 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 "0000F3A500000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 508375, 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 { 25371, 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 { "104564 63 18338236093280053299", "121448 382 18341887468321729677", "12532896 13 18338519638320036055", "12643181 29 18267875987310731510", "12716301 132 18272077340459687538", "12788726 201 18046921643015614890", "13052359 8 18408037429259398219", "13134695 92 17547290468320568167", "13140716 1 18051419762217165275", "13149001 5 17838932267801399182", "13538477 17 18261662740762514384", "13583140 156 17240485809832599824", "14617773 55 17898015869644587556", "14787075 74 18201430403098306401", "14817 1 12934214929177691823", "15295992 7 17561360703856697736", "15309172 13 18262237698991171669", "15852999 172 18341328890449700734", "15906896 17 18411134766368252519", "16752209 62 18265037193176867710", "16945 1 18044355339536283671", "17357779 13 17984410000313860183", "18186145 218 18127417756620758540", "19765921 60 18128813032607799689", "20510252 161 18269268148190143194", "20600515 1 17396382441114307715", "20645476 183 18335975398314570628", "21041028 32 17904495352066009283", "21524375 3 18199178503809185932", "22182313 1 17987820569619545190", "2255824 54 17765437543678150301", "22907989 373 18269283537058380988", "23402539 116 17988351577827637732", "23419403 2 16484985115516166419", "23526113 38 17131556051077053888", "23557571 272 18270964677937579700", "23558518 356 17970354934564998028", "23559900 14 18202280287348336680", "25 1 17987798484380815288", "2748010 2 18121808069865373711", "3071541 236 18410004442491867331", "404807 14 14326120015020566150", "427121 178 18199765651972252673", "4340502 62 18268440044832516625", "474 4 18202002079982551384", "5845 1 10073678830277933196", "6992083 37 18040434399736424492", "7364860 26 17622444935436263073", "81228 2 18265615562109997235", "9981440 41 17631429272880742266" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37429, 10, -2 }, { 587, 10, -2 }, { 326, 10, -2 }, { 145, 10, -2 }, { 571, 10, -2 }, { 317, 10, -2 }, { -5, 10, -2 }, { -282, 10, -2 }, { -18, 10, -2 }, { -407, 10, -2 }, { -62, 10, -2 }, { -18, 10, -2 }, { -3, 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 { 778496, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2132, 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 { 4, 16, 8, 10, 14, 21, 5, 17, 1, 15, 20, 18, 13, 3, 2, 7, 6, 12, 23, 9, 22, 11, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.43", "10 0.66", "11 0.27", "12 -0.15", "13 -0.15", "14 0.28", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.57", "3 -0.81", "31 0.15", "32 0.15", "34 0.15", "35 0.15", "36 0.15", "4 0.2", "7 0.27", "8 0.27", "9 -0.14" } }, { 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 { 52, 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 { "5", "1 2 acceptor", "1 3 cation", "3 14 18 19 hydrophobe", "6 3 4 5 6 7 8 rings", "6 9 12 13 15 16 17 rings" } } }, count { heavy-atom 19, 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 } } }