PC-Compounds ::= { { id { id cid 3036156 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14 }, aid2 { 3, 6, 8, 10, 12, 4, 7, 15, 5, 16, 17, 6, 18, 19, 20, 21, 9, 10, 22, 23, 24, 11, 25, 26, 12, 13, 27, 14, 28 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, triple, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 7, below 15, parity clockwise, 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 }, conformers { { x { { -24408, 10, -4 }, { 12135, 10, -4 }, { -13905, 10, -4 }, { -19273, 10, -4 }, { -33077, 10, -4 }, { -37035, 10, -4 }, { -438, 10, -4 }, { -24863, 10, -4 }, { 11342, 10, -4 }, { 45, 10, -3 }, { 2356, 10, -3 }, { 23415, 10, -4 }, { 35856, 10, -4 }, { 46241, 10, -4 }, { -12924, 10, -4 }, { -20212, 10, -4 }, { -12958, 10, -4 }, { -32407, 10, -4 }, { -40173, 10, -4 }, { -44864, 10, -4 }, { -40623, 10, -4 }, { -15408, 10, -4 }, { -26875, 10, -4 }, { -32683, 10, -4 }, { 10986, 10, -4 }, { -8301, 10, -4 }, { 32613, 10, -4 }, { 5542, 10, -3 } }, y { { -4, 10, -1 }, { -193, 10, -2 }, { 5995, 10, -4 }, { 1408, 10, -3 }, { 8321, 10, -4 }, { 1933, 10, -4 }, { -334, 10, -4 }, { -8105, 10, -4 }, { 6489, 10, -4 }, { -13073, 10, -4 }, { 412, 10, -4 }, { -12378, 10, -4 }, { 7139, 10, -4 }, { 12821, 10, -4 }, { 12833, 10, -4 }, { 24636, 10, -4 }, { 13563, 10, -4 }, { 728, 10, -4 }, { 15987, 10, -4 }, { -5591, 10, -4 }, { 9585, 10, -4 }, { -12734, 10, -4 }, { 296, 10, -4 }, { -15632, 10, -4 }, { 16528, 10, -4 }, { -18967, 10, -4 }, { -17672, 10, -4 }, { 17843, 10, -4 } }, z { { -5608, 10, -4 }, { 8025, 10, -4 }, { -2819, 10, -4 }, { 9137, 10, -4 }, { 11958, 10, -4 }, { -1201, 10, -4 }, { -19, 10, -4 }, { -19583, 10, -4 }, { -2726, 10, -4 }, { 5295, 10, -4 }, { -54, 10, -4 }, { 5273, 10, -4 }, { -2715, 10, -4 }, { -4963, 10, -4 }, { -11374, 10, -4 }, { 6308, 10, -4 }, { 18074, 10, -4 }, { 19849, 10, -4 }, { 15206, 10, -4 }, { 164, 10, -4 }, { -8201, 10, -4 }, { -22604, 10, -4 }, { -26327, 10, -4 }, { -21074, 10, -4 }, { -6895, 10, -4 }, { 7826, 10, -4 }, { 7584, 10, -4 }, { -695, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002E53FC00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 300241, 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 { "10219947 1 17821731628429302956", "11132069 177 17386017194633261859", "11543360 7 17060058220021422668", "12119455 92 17458334269610903388", "12186901 62 16988850462282321213", "12236239 1 18343021086464099413", "12346645 44 18410579470078038792", "12491281 212 18201442475586451546", "12932764 1 18130777941279822425", "13214271 11 18113623387092065781", "13296909 8 12612741432760811279", "13380535 76 18260831527236356290", "14897335 6 18333731347202110114", "15219456 202 17095517353572851839", "15279307 12 18272647918143495319", "15309172 13 18040721376365495114", "15342168 16 18041574618763714084", "15375358 24 16950278490646995797", "15669948 3 17846770802491584015", "15775835 57 18342181046226221169", "16945 1 18334846234200739602", "18186145 218 18334860511246986228", "19026448 4 15574706981000905080", "19422 9 18201438030242734391", "200 152 18334853952868991127", "201361 129 18267593411756067856", "20279233 1 16370728114848366625", "20300324 65 17917149506582609580", "20325693 3 16845299353746789741", "204376 136 17968101975220600812", "20645477 70 18042111077416946959", "20715346 28 16660644016460884802", "20871999 31 16988559138882135197", "21499 59 18260546753524094254", "21524375 3 18335138726438568498", "21618674 53 18131083631355799753", "22094290 60 17060340746668963348", "23236772 104 18341896285926349449", "23402539 116 18343299288849953356", "23402655 69 18341892965558290716", "23493267 7 16271936982017958303", "23559900 14 14707761798038025218", "23598291 2 18200871755968749975", "474 4 18336549442575160572", "4990 188 18131362886340794636", "53748568 43 18272930514069266175", "57096353 35 18342728646013739839", "57812782 119 15285359522188442969", "633830 44 18410020927040540812", "77492 1 18271799090871436419" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27815, 10, -2 }, { 717, 10, -2 }, { 153, 10, -2 }, { 119, 10, -2 }, { 337, 10, -2 }, { 3, 10, -1 }, { 32, 10, -2 }, { -265, 10, -2 }, { 95, 10, -2 }, { 4, 10, -1 }, { -31, 10, -2 }, { -86, 10, -2 }, { 24, 10, -2 }, { -131, 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 { 583089, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1572, 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 { 3, 2, 5, 1, 4, 6, 7, 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 { "16", "1 -0.81", "10 0.16", "11 0.07", "12 0.16", "13 -0.07", "14 -0.18", "2 -0.62", "25 0.15", "26 0.15", "27 0.15", "28 0.18", "3 0.41", "6 0.27", "7 -0.14", "8 0.27", "9 -0.15" } }, { 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 { 2, 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 { "5", "1 1 cation", "1 14 hydrophobe", "1 2 acceptor", "5 1 3 4 5 6 rings", "6 2 7 9 10 11 12 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }