PC-Compounds ::= { { id { id cid 2947289 }, 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 }, element { br, cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 18, 13, 9, 29, 6, 11, 20, 11, 17, 7, 8, 19, 9, 10, 21, 22, 23, 12, 13, 24, 15, 14, 25, 14, 26, 16, 27, 18, 28, 18, 30 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, below 19, 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 }, conformers { { x { { -52711, 10, -4 }, { 29555, 10, -4 }, { 20483, 10, -4 }, { -4867, 10, -4 }, { -16018, 10, -4 }, { 6782, 10, -4 }, { 16039, 10, -4 }, { 13564, 10, -4 }, { 22481, 10, -4 }, { 18224, 10, -4 }, { -15804, 10, -4 }, { 31106, 10, -4 }, { 26851, 10, -4 }, { 33291, 10, -4 }, { -26523, 10, -4 }, { -376, 10, -2 }, { -26955, 10, -4 }, { -37899, 10, -4 }, { 3332, 10, -4 }, { -5966, 10, -4 }, { 16363, 10, -4 }, { 6763, 10, -4 }, { 22606, 10, -4 }, { 13224, 10, -4 }, { 36157, 10, -4 }, { 40039, 10, -4 }, { -26291, 10, -4 }, { -45911, 10, -4 }, { 11543, 10, -4 }, { -26555, 10, -4 } }, y { { -19146, 10, -4 }, { -33477, 10, -4 }, { 2109, 10, -3 }, { 16712, 10, -4 }, { -3935, 10, -4 }, { 13014, 10, -4 }, { 4015, 10, -4 }, { 2578, 10, -3 }, { 8451, 10, -4 }, { -8949, 10, -4 }, { 846, 10, -3 }, { -76, 10, -4 }, { -17477, 10, -4 }, { -1304, 10, -3 }, { 1307, 10, -3 }, { 4866, 10, -4 }, { -11626, 10, -4 }, { -7732, 10, -4 }, { 7863, 10, -4 }, { 26451, 10, -4 }, { 32843, 10, -4 }, { 31174, 10, -4 }, { 23356, 10, -4 }, { -1245, 10, -3 }, { 3321, 10, -4 }, { -19574, 10, -4 }, { 22908, 10, -4 }, { 8427, 10, -4 }, { 24018, 10, -4 }, { -21332, 10, -4 } }, z { { -4369, 10, -4 }, { 7187, 10, -4 }, { -12551, 10, -4 }, { 3331, 10, -4 }, { 7424, 10, -4 }, { 11179, 10, -4 }, { 3678, 10, -4 }, { 16347, 10, -4 }, { -7872, 10, -4 }, { 8341, 10, -4 }, { 1602, 10, -4 }, { -14759, 10, -4 }, { 1453, 10, -4 }, { -10098, 10, -4 }, { -6177, 10, -4 }, { -8008, 10, -4 }, { 5422, 10, -4 }, { -2131, 10, -4 }, { 20254, 10, -4 }, { 695, 10, -4 }, { 8484, 10, -4 }, { 2305, 10, -3 }, { 22045, 10, -4 }, { 17343, 10, -4 }, { -2376, 10, -3 }, { -1557, 10, -3 }, { -10778, 10, -4 }, { -14036, 10, -4 }, { -10161, 10, -4 }, { 10272, 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 "002CF8D900000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 546876, 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 { 30447, 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 16733253604444090047", "11578080 2 18120918526694973504", "11640471 11 12468920982399259321", "12251169 10 10879996834906507405", "12363563 72 17988359260969709790", "12553582 1 18200604574669593658", "12616999 72 18041560368230640823", "12707595 3 18131631179493239261", "12824470 246 18272938185017929129", "13533116 47 17844530110123131483", "13675066 3 14476971094895653487", "14576447 43 18335707113646883694", "14787075 74 18272653498012543648", "15342168 16 8142085381925705027", "15635459 17 18270401719093472019", "15664445 248 17751076015007547365", "16945 1 18188227432837842832", "1798214 55 11097863981587291671", "18186145 218 16298387946496147377", "20281475 54 18411420596773837883", "20361792 2 17632859693968286564", "20369508 70 18201994452135691331", "20626108 58 18041544842071838650", "20645477 70 18059571459915907461", "20671657 53 18272931600696031209", "21452121 199 18341046312093636954", "21713013 43 18333733498716884399", "21731516 1 17917438596314744608", "23419403 2 17834355031639979808", "235170 7 17241033410174364015", "23557571 272 17968921094156517381", "23559900 14 18334006224766208293", "238 59 18187651344189502003", "2871803 45 18335144240670388823", "31174 14 17917144026346868745", "33824 294 18128530664045445057", "465052 167 17988088910707817711", "474 4 8502384329919708935", "621550 34 18052801831375515145", "7364860 26 18129939100013046648", "81228 2 17127618562109151848", "88748 71 18335421201958770467", "94968 8 18271529792063725999", "960060 61 18336262453113273127", "9709674 26 18186803595276182715" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36241, 10, -2 }, { 839, 10, -2 }, { 297, 10, -2 }, { 132, 10, -2 }, { 977, 10, -2 }, { 93, 10, -2 }, { -6, 10, -2 }, { 577, 10, -2 }, { -233, 10, -2 }, { -202, 10, -2 }, { 85, 10, -2 }, { -96, 10, -2 }, { -42, 10, -2 }, { -17, 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 { 747552, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 213, 10, 0 } } } } }, 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 { 4, 20, 64, 34, 54, 26, 10, 59, 5, 77, 67, 73, 41, 50, 57, 61, 55, 52, 11, 45, 60, 82, 66, 19, 25, 71, 63, 37, 48, 33, 72, 78, 13, 12, 46, 29, 74, 65, 53, 81, 76, 56, 38, 70, 80, 58, 84, 42, 39, 8, 7, 18, 28, 31, 6, 79, 2, 51, 9, 49, 32, 30, 22, 27, 47, 75, 3, 23, 35, 43, 17, 44, 83, 24, 62, 40, 69, 16, 15, 14, 68, 21, 1, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.11", "10 -0.15", "11 0.41", "12 -0.15", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 0.11", "2 -0.18", "20 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "30 0.15", "4 -0.87", "5 -0.62", "6 0.51", "7 -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 { 3, 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 { "6", "1 1 hydrophobe", "1 3 donor", "1 4 donor", "3 4 5 11 cation", "6 5 11 15 16 17 18 rings", "6 7 9 10 12 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 6 } } }