PC-Compound ::= { id { id cid 75372 }, 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 }, element { br, br, si, si, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 6, 7, 5, 6, 8, 9, 5, 7, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -18287, 10, -4 }, { 27984, 10, -4 }, { -16438, 10, -4 }, { 1464, 10, -3 }, { 138, 10, -4 }, { -22564, 10, -4 }, { 29031, 10, -4 }, { -2127, 10, -3 }, { -25169, 10, -4 }, { 16382, 10, -4 }, { 15553, 10, -4 }, { -33424, 10, -4 }, { -17856, 10, -4 }, { 3866, 10, -3 }, { 28967, 10, -4 }, { -17006, 10, -4 }, { -1763, 10, -3 }, { -3215, 10, -3 }, { -22354, 10, -4 }, { -36026, 10, -4 }, { -22462, 10, -4 }, { 2609, 10, -3 }, { 15606, 10, -4 }, { 8549, 10, -4 }, { 25309, 10, -4 }, { 7848, 10, -4 }, { 14084, 10, -4 } }, y { { 24683, 10, -4 }, { 19237, 10, -4 }, { -3574, 10, -4 }, { -5208, 10, -4 }, { -2094, 10, -4 }, { 5773, 10, -4 }, { 72, 10, -4 }, { -21686, 10, -4 }, { 2826, 10, -4 }, { -2369, 10, -3 }, { 3662, 10, -4 }, { 5166, 10, -4 }, { 2416, 10, -4 }, { -1708, 10, -4 }, { -479, 10, -3 }, { -25768, 10, -4 }, { -2762, 10, -3 }, { -22702, 10, -4 }, { 13187, 10, -4 }, { 2372, 10, -4 }, { -3243, 10, -4 }, { -25851, 10, -4 }, { -29346, 10, -4 }, { -27139, 10, -4 }, { 2026, 10, -4 }, { -102, 10, -4 }, { 1443, 10, -3 } }, z { { -9593, 10, -4 }, { 11448, 10, -4 }, { 346, 10, -3 }, { -2512, 10, -4 }, { 5249, 10, -4 }, { -11454, 10, -4 }, { 8106, 10, -4 }, { 1358, 10, -4 }, { 18875, 10, -4 }, { -5844, 10, -4 }, { -19093, 10, -4 }, { -12536, 10, -4 }, { -20726, 10, -4 }, { 3252, 10, -4 }, { 17894, 10, -4 }, { -7849, 10, -4 }, { 9796, 10, -4 }, { 851, 10, -4 }, { 20953, 10, -4 }, { 1761, 10, -3 }, { 27566, 10, -4 }, { -104, 10, -2 }, { 3487, 10, -4 }, { -12652, 10, -4 }, { -23767, 10, -4 }, { -25883, 10, -4 }, { -17889, 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 "0001266C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -10758, 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 { 10149, 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 { "12932764 1 18335708234364095194", "13380536 127 17096104539958139605", "13839132 238 18191288417042654564", "14614273 12 18340761641355471571", "15775835 57 18338239365918103786", "15852999 172 18267281206130520751", "16945 1 18408889511947348982", "17834072 14 18044634624353993255", "18380122 1 18339360884826649946", "20082192 1 18187941567977287663", "20511035 2 17752770121606632855", "20653085 51 17982157934254341693", "21041028 32 15889684815723710969", "21524375 3 17463959173562122253", "21947302 44 18127390281577744268", "22802520 49 18193277386311510053", "23402539 116 18190715644836455879", "23526113 38 17691967059691899630", "23557571 272 18262235624648087561", "23598294 1 16155428297828223177", "25610 171 17822013103300797929", "3248919 1 17632574950642536386", "81228 2 18113907048286108537" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26882, 10, -2 }, { 479, 10, -2 }, { 258, 10, -2 }, { 172, 10, -2 }, { 99, 10, -2 }, { 16, 10, -2 }, { -2, 10, -2 }, { 106, 10, -2 }, { 119, 10, -2 }, { -2, 10, -1 }, { -4, 10, -1 }, { -15, 10, -2 }, { 56, 10, -2 }, { 123, 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 { 435033, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1898, 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 "2012.02.08" }, value ivec { 2, 24, 8, 25, 29, 26, 38, 4, 32, 27, 35, 3, 5, 22, 9, 37, 33, 40, 30, 23, 6, 34, 7, 36, 28, 12, 14, 31, 41, 20, 10, 39, 19, 15, 18, 1, 16, 21, 17, 11, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 -0.23", "10 -0.08", "11 -0.08", "2 -0.23", "3 0.54", "4 0.54", "5 -0.59", "6 0.15", "7 0.15", "8 -0.08", "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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "2", "1 1 hydrophobe", "1 2 hydrophobe" } } }, count { heavy-atom 11, 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 } }