PC-Compounds ::= { { id { id cid 9548711 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 2, 3, 5, 11, 4, 7, 21, 6, 12, 22, 8, 13, 14, 10, 23, 24, 9, 15, 25, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 34, 35, 36, 16, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 17, 48, 49, 18, 19, 50, 20, 51, 52, 53, 54, 55, 56, 57, 58 }, 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, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 5, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 2, above 1, top 7, bottom 4, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 3, above 1, top 12, bottom 6, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 15, bottom 9, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 16, top 18, bottom 19, below 50, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 792, 10, -3 }, { 20404, 10, -4 }, { -4845, 10, -4 }, { 33898, 10, -4 }, { 6793, 10, -4 }, { -4085, 10, -4 }, { 2152, 10, -3 }, { 31457, 10, -4 }, { 9036, 10, -4 }, { 19711, 10, -4 }, { 8899, 10, -4 }, { -18344, 10, -4 }, { 44273, 10, -4 }, { 40487, 10, -4 }, { -6681, 10, -4 }, { -29868, 10, -4 }, { -43847, 10, -4 }, { -45814, 10, -4 }, { -47311, 10, -4 }, { -43603, 10, -4 }, { 18015, 10, -4 }, { -4902, 10, -4 }, { 3784, 10, -4 }, { -1028, 10, -4 }, { -11828, 10, -4 }, { 30036, 10, -4 }, { 23291, 10, -4 }, { 40498, 10, -4 }, { 29557, 10, -4 }, { 10037, 10, -4 }, { 8605, 10, -4 }, { 22095, 10, -4 }, { 18177, 10, -4 }, { 13754, 10, -4 }, { -929, 10, -4 }, { 1451, 10, -3 }, { -18716, 10, -4 }, { -19605, 10, -4 }, { 40075, 10, -4 }, { 47806, 10, -4 }, { 53115, 10, -4 }, { 41843, 10, -4 }, { 34875, 10, -4 }, { 50435, 10, -4 }, { -7326, 10, -4 }, { -16162, 10, -4 }, { 1274, 10, -4 }, { -30216, 10, -4 }, { -28275, 10, -4 }, { -5108, 10, -3 }, { -56093, 10, -4 }, { -39279, 10, -4 }, { -57819, 10, -4 }, { -41236, 10, -4 }, { -45809, 10, -4 }, { -49762, 10, -4 }, { -4632, 10, -3 }, { -3312, 10, -3 } }, y { { 2142, 10, -4 }, { -2444, 10, -4 }, { -4448, 10, -4 }, { 5008, 10, -4 }, { 1763, 10, -3 }, { -19893, 10, -4 }, { -1783, 10, -3 }, { 20297, 10, -4 }, { -24105, 10, -4 }, { 25078, 10, -4 }, { -159, 10, -3 }, { -103, 10, -4 }, { 1792, 10, -4 }, { 1104, 10, -4 }, { -28225, 10, -4 }, { -4747, 10, -4 }, { -249, 10, -4 }, { 15024, 10, -4 }, { -6196, 10, -4 }, { 21754, 10, -4 }, { 51, 10, -3 }, { -535, 10, -4 }, { 20437, 10, -4 }, { 21371, 10, -4 }, { -22909, 10, -4 }, { -20897, 10, -4 }, { -22045, 10, -4 }, { 25702, 10, -4 }, { 23275, 10, -4 }, { -35028, 10, -4 }, { -2115, 10, -3 }, { 24177, 10, -4 }, { 3579, 10, -3 }, { -112, 10, -2 }, { -1973, 10, -4 }, { 5745, 10, -4 }, { 10797, 10, -4 }, { -3866, 10, -4 }, { 3403, 10, -4 }, { -8553, 10, -4 }, { 8217, 10, -4 }, { -9726, 10, -4 }, { 4471, 10, -4 }, { 5646, 10, -4 }, { -38844, 10, -4 }, { -25648, 10, -4 }, { -27374, 10, -4 }, { -15684, 10, -4 }, { -1383, 10, -4 }, { -4355, 10, -4 }, { 17168, 10, -4 }, { 19644, 10, -4 }, { -4298, 10, -4 }, { -1841, 10, -4 }, { -17042, 10, -4 }, { 17127, 10, -4 }, { 32342, 10, -4 }, { 21226, 10, -4 } }, z { { -3807, 10, -4 }, { 4659, 10, -4 }, { 2861, 10, -4 }, { 17, 10, -2 }, { -2798, 10, -4 }, { 4567, 10, -4 }, { 5127, 10, -4 }, { 2259, 10, -4 }, { 11314, 10, -4 }, { -6164, 10, -4 }, { -18796, 10, -4 }, { -308, 10, -3 }, { 12784, 10, -4 }, { -11653, 10, -4 }, { -802, 10, -3 }, { 5771, 10, -4 }, { 1032, 10, -4 }, { 717, 10, -4 }, { -12659, 10, -4 }, { 14187, 10, -4 }, { 15019, 10, -4 }, { 1317, 10, -3 }, { 7382, 10, -4 }, { -9509, 10, -4 }, { 1173, 10, -3 }, { 11278, 10, -4 }, { -4808, 10, -4 }, { -825, 10, -4 }, { 12665, 10, -4 }, { 11287, 10, -4 }, { 21885, 10, -4 }, { -16806, 10, -4 }, { -4362, 10, -4 }, { -20507, 10, -4 }, { -23568, 10, -4 }, { -24618, 10, -4 }, { -3717, 10, -4 }, { -13257, 10, -4 }, { 22776, 10, -4 }, { 12223, 10, -4 }, { 11871, 10, -4 }, { -12471, 10, -4 }, { -20361, 10, -4 }, { -12524, 10, -4 }, { -5359, 10, -4 }, { -12805, 10, -4 }, { -15424, 10, -4 }, { 6165, 10, -4 }, { 16083, 10, -4 }, { 8214, 10, -4 }, { -248, 10, -3 }, { -677, 10, -3 }, { -15106, 10, -4 }, { -20655, 10, -4 }, { -12716, 10, -4 }, { 21961, 10, -4 }, { 13573, 10, -4 }, { 17266, 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 "0091B3A700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 667408, 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 { 30618, 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 { "10366900 7 17967816063347669965", "10465860 228 18337959987017380313", "10906281 52 18336838584590396252", "10948715 1 18341895233438062470", "10980938 120 18260823769939837666", "11961588 58 13254210853712805426", "12011746 2 18334859411714317870", "12403260 363 18338510958444162941", "12633257 1 18113612387179635160", "12644460 14 17968093075626520402", "13134695 92 18042679503643373343", "13140716 1 18190172580623832352", "13583140 156 17096080419770069169", "14178342 30 18121765386675643266", "14251751 93 18060414742437577535", "14466204 15 18336820909987986568", "14790565 3 18261685851924239596", "15475509 8 18268449961948751220", "1601671 61 18260834761035435252", "16945 1 18408879664088492598", "18186145 218 18411704287690065589", "19784866 9 18335702715383887105", "20157964 124 18265893546207185197", "20739085 24 18191032200673399704", "21069387 34 16199612237178188270", "21421861 104 17534057476032795752", "21501502 16 17975127957585389486", "21524375 3 18409448128611162343", "23184049 59 18187359965065133516", "2334 1 17830454243340759062", "23402539 116 18131064939631974461", "23419403 2 17317304139079747582", "23557571 272 17132399406602520801", "23558518 356 17828481710748565938", "23559900 14 18341339989415274964", "2748010 2 17974834095986365686", "2838139 119 16342271736421009680", "3060560 45 18409728461063502782", "335352 9 18335699455920375646", "474 4 18408042901343119593", "5104073 3 18187926243592024696", "6328613 192 18263369243318803084", "633830 44 18411985779619863869", "69090 78 18340763848789437191", "7832392 63 18337389469458287722", "8272917 22 18338518534703292967", "83771 10 9583528611405425571", "9999458 23 18186802517159860974" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41159, 10, -2 }, { 899, 10, -2 }, { 275, 10, -2 }, { 131, 10, -2 }, { 755, 10, -2 }, { 35, 10, -2 }, { -21, 10, -2 }, { -415, 10, -2 }, { 86, 10, -2 }, { -1, 10, -2 }, { 32, 10, -2 }, { -5, 10, -2 }, { 8, 10, -2 }, { -118, 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 { 814807, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2469, 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 "2010.05.05" }, value ivec { 2, 7, 4, 6, 3, 5, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 56, 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 { "6", "1 19 hydrophobe", "1 20 hydrophobe", "3 4 13 14 hydrophobe", "4 12 16 17 18 hydrophobe", "6 1 2 3 6 7 9 rings", "6 1 2 4 5 8 10 rings" } } }, count { heavy-atom 20, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }