PC-Compounds ::= { { id { id cid 60233422 }, 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, 43, 44, 45 }, element { cl, o, o, o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 22, 23, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 24, 9, 35, 20, 25, 21, 26, 10, 14, 30, 13, 14, 14, 15, 15, 38, 39, 10, 11, 27, 28, 29, 18, 19, 13, 15, 16, 17, 20, 31, 21, 32, 22, 33, 23, 34, 21, 24, 36, 24, 37, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 11, below 27, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -77399, 10, -4 }, { -34658, 10, -4 }, { 56828, 10, -4 }, { 61199, 10, -4 }, { -8932, 10, -4 }, { 14227, 10, -4 }, { -1345, 10, -4 }, { 6339, 10, -4 }, { -29963, 10, -4 }, { -22157, 10, -4 }, { -41868, 10, -4 }, { 2247, 10, -3 }, { 24538, 10, -4 }, { 1848, 10, -4 }, { 9208, 10, -4 }, { 33327, 10, -4 }, { 37678, 10, -4 }, { -40482, 10, -4 }, { -54242, 10, -4 }, { 46354, 10, -4 }, { 48529, 10, -4 }, { -5147, 10, -3 }, { -6523, 10, -3 }, { -63845, 10, -4 }, { 61895, 10, -4 }, { 6715, 10, -3 }, { -23668, 10, -4 }, { -27151, 10, -4 }, { -21802, 10, -4 }, { -6415, 10, -4 }, { 31925, 10, -4 }, { 39573, 10, -4 }, { -30886, 10, -4 }, { -5557, 10, -3 }, { -26897, 10, -4 }, { -50241, 10, -4 }, { -74804, 10, -4 }, { 12325, 10, -4 }, { -3493, 10, -4 }, { 70238, 10, -4 }, { 54158, 10, -4 }, { 65552, 10, -4 }, { 67877, 10, -4 }, { 6137, 10, -3 }, { 77233, 10, -4 } }, y { { 21502, 10, -4 }, { -23664, 10, -4 }, { 18129, 10, -4 }, { -9262, 10, -4 }, { -20857, 10, -4 }, { -17085, 10, -4 }, { 1271, 10, -4 }, { 23478, 10, -4 }, { -12343, 10, -4 }, { -1702, 10, -3 }, { -3843, 10, -4 }, { 5402, 10, -4 }, { -8466, 10, -4 }, { -11749, 10, -4 }, { 9621, 10, -4 }, { 1432, 10, -3 }, { -1307, 10, -3 }, { 9988, 10, -4 }, { -9834, 10, -4 }, { 9445, 10, -4 }, { -4266, 10, -4 }, { 17829, 10, -4 }, { -1994, 10, -4 }, { 11838, 10, -4 }, { 21558, 10, -4 }, { -10926, 10, -4 }, { -6603, 10, -4 }, { -25719, 10, -4 }, { -9316, 10, -4 }, { -30677, 10, -4 }, { 25073, 10, -4 }, { -23777, 10, -4 }, { 14765, 10, -4 }, { -20596, 10, -4 }, { -29074, 10, -4 }, { 28594, 10, -4 }, { -6801, 10, -4 }, { 29939, 10, -4 }, { 25899, 10, -4 }, { 28498, 10, -4 }, { 26487, 10, -4 }, { 12646, 10, -4 }, { -1314, 10, -4 }, { -18015, 10, -4 }, { -14922, 10, -4 } }, z { { 8135, 10, -4 }, { -14388, 10, -4 }, { -439, 10, -4 }, { 112, 10, -3 }, { 1417, 10, -4 }, { 1307, 10, -4 }, { 194, 10, -4 }, { -1016, 10, -4 }, { -7061, 10, -4 }, { 5248, 10, -4 }, { -3255, 10, -4 }, { 88, 10, -4 }, { 878, 10, -4 }, { 942, 10, -4 }, { -219, 10, -4 }, { -356, 10, -4 }, { 1205, 10, -4 }, { -2098, 10, -4 }, { -897, 10, -4 }, { -13, 10, -4 }, { 768, 10, -4 }, { 1413, 10, -4 }, { 2614, 10, -4 }, { 3769, 10, -4 }, { -13328, 10, -4 }, { 13974, 10, -4 }, { -13968, 10, -4 }, { 9692, 10, -4 }, { 13053, 10, -4 }, { 1612, 10, -4 }, { -1043, 10, -4 }, { 1808, 10, -4 }, { -3889, 10, -4 }, { -1588, 10, -4 }, { -16646, 10, -4 }, { 2286, 10, -4 }, { 4457, 10, -4 }, { 3971, 10, -4 }, { -1486, 10, -4 }, { -11993, 10, -4 }, { -193, 10, -2 }, { -18526, 10, -4 }, { 1916, 10, -3 }, { 19987, 10, -4 }, { 12589, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039716CE00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1072741, 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 { 50783, 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 { "10 15 18113625586289284489", "10906281 52 18336558191402099294", "11578080 2 13986099694879107332", "12236239 1 18412262852423855251", "12788726 201 17988653968741134201", "12838862 33 18268692949692165841", "13073987 5 18263643025291388970", "13167372 99 18410573981114992288", "13177829 73 18342174440824755435", "13785724 45 17906449922816048218", "14251764 18 18408884061654968751", "14790565 3 18408605872497187572", "14849402 71 18263087776314939533", "14933364 13 18409452483639285755", "15183329 4 18343587338756656918", "15196674 1 18410291432185551927", "15238133 3 18335148587308901733", "15419008 145 18116422653523410120", "1577012 14 18410856581357485709", "15840311 113 18187651292665374605", "16087824 20 18338518525992747149", "16110190 28 18410013230575567669", "18222031 100 13542469773927333986", "18608769 82 18336831996147637291", "19611394 137 18115602585980412235", "20281389 69 18114179735227066125", "20511986 3 18201145620374175402", "20621476 66 18411140234019706841", "21033648 29 17988629848193977618", "21267235 1 18335420128664767546", "21421861 104 17896023387551712658", "23081809 10 18337385041241751086", "23522609 53 18189634850217837213", "23559900 14 17988072404483750585", "24771293 8 18198329862071151576", "2838139 119 18272081691683616189", "3004659 81 18334858316919734838", "3009799 131 16415756422877657826", "335352 9 18409449181163162126", "34797466 226 16629968849195521280", "350125 39 18410293610193361637", "397830 11 15358558486679741020", "4073 2 18040722510205771939", "4340502 62 16370442259173845570", "5104073 3 18187639267099707402", "5385378 56 18263081024663202267", "59755656 520 17821445768618570395", "6328613 192 18409452517709328620", "7495541 125 11818995201345648918", "9996256 80 18411981399502587119" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49941, 10, -2 }, { 2032, 10, -2 }, { 252, 10, -2 }, { 89, 10, -2 }, { 797, 10, -2 }, { 38, 10, -2 }, { 5, 10, -2 }, { 822, 10, -2 }, { -281, 10, -2 }, { 35, 10, -2 }, { 26, 10, -2 }, { -33, 10, -2 }, { -7, 10, -2 }, { -232, 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 { 1069571, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2791, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 110, 105, 76, 65, 13, 32, 96, 74, 53, 94, 80, 33, 19, 62, 70, 31, 104, 89, 8, 106, 10, 38, 40, 46, 71, 109, 84, 95, 98, 64, 51, 100, 15, 101, 113, 24, 102, 42, 37, 83, 16, 57, 23, 79, 75, 9, 5, 67, 112, 7, 66, 72, 92, 52, 41, 88, 82, 111, 18, 108, 99, 30, 69, 2, 114, 50, 91, 56, 20, 45, 60, 63, 73, 54, 97, 48, 28, 6, 61, 87, 55, 59, 29, 47, 17, 107, 3, 103, 58, 12, 22, 39, 49, 11, 85, 26, 68, 36, 43, 27, 77, 78, 35, 90, 1, 93, 14, 44, 115, 25, 86, 34, 81, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "10 0.37", "11 -0.14", "13 0.31", "14 0.72", "15 0.41", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 0.18", "25 0.28", "26 0.28", "3 -0.36", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.36", "5 -0.87", "6 -0.62", "7 -0.62", "8 -0.9", "9 0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 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 { "10", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 8 donor", "4 5 6 7 14 cation", "6 11 18 19 22 23 24 rings", "6 12 13 16 17 20 21 rings", "6 6 7 12 13 14 15 rings" } } }, count { heavy-atom 26, 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 12 } } }