PC-Compounds ::= { { id { id cid 68828159 }, 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 }, element { 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, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 30, 30, 30 }, aid2 { 15, 19, 29, 8, 10, 13, 19, 21, 38, 20, 26, 25, 29, 45, 9, 15, 11, 12, 11, 14, 31, 18, 20, 16, 32, 17, 33, 19, 17, 34, 35, 22, 36, 37, 23, 24, 26, 39, 27, 40, 28, 41, 27, 28, 42, 43, 44, 30, 46, 47, 48 }, order { double, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -22935, 10, -4 }, { 109, 10, -3 }, { 66683, 10, -4 }, { -3886, 10, -3 }, { 2159, 10, -4 }, { -35, 10, -3 }, { 56659, 10, -4 }, { -27062, 10, -4 }, { -24856, 10, -4 }, { -44168, 10, -4 }, { -35638, 10, -4 }, { -13433, 10, -4 }, { -4503, 10, -3 }, { -56489, 10, -4 }, { -18778, 10, -4 }, { -5664, 10, -3 }, { -62465, 10, -4 }, { -4567, 10, -4 }, { -3695, 10, -4 }, { -10901, 10, -4 }, { 15924, 10, -4 }, { 6405, 10, -4 }, { 20302, 10, -4 }, { 25126, 10, -4 }, { 43079, 10, -4 }, { 805, 10, -3 }, { 33879, 10, -4 }, { 38702, 10, -4 }, { 67286, 10, -4 }, { 8052, 10, -3 }, { -37074, 10, -4 }, { -40365, 10, -4 }, { -60949, 10, -4 }, { -6177, 10, -3 }, { -71841, 10, -4 }, { -6028, 10, -4 }, { -17485, 10, -4 }, { -3898, 10, -4 }, { 13459, 10, -4 }, { 13234, 10, -4 }, { 22412, 10, -4 }, { 16455, 10, -4 }, { 37149, 10, -4 }, { 45228, 10, -4 }, { 59044, 10, -4 }, { 82262, 10, -4 }, { 80481, 10, -4 }, { 88602, 10, -4 } }, y { { 11708, 10, -4 }, { -2615, 10, -4 }, { -1666, 10, -4 }, { 7058, 10, -4 }, { 9908, 10, -4 }, { -33777, 10, -4 }, { 10819, 10, -4 }, { 1062, 10, -4 }, { -9775, 10, -4 }, { -46, 10, -4 }, { -10486, 10, -4 }, { -1841, 10, -3 }, { 18307, 10, -4 }, { 4562, 10, -4 }, { 5706, 10, -4 }, { 22609, 10, -4 }, { 15422, 10, -4 }, { -19931, 10, -4 }, { 3768, 10, -4 }, { -25492, 10, -4 }, { 1015, 10, -3 }, { -28367, 10, -4 }, { 16879, 10, -4 }, { 3645, 10, -4 }, { 10594, 10, -4 }, { -35002, 10, -4 }, { 17101, 10, -4 }, { 3866, 10, -4 }, { 4921, 10, -4 }, { 7482, 10, -4 }, { -178, 10, -2 }, { 23502, 10, -4 }, { -704, 10, -4 }, { 31324, 10, -4 }, { 19099, 10, -4 }, { -14591, 10, -4 }, { -24898, 10, -4 }, { 14885, 10, -4 }, { -29686, 10, -4 }, { 21981, 10, -4 }, { -1775, 10, -4 }, { -41684, 10, -4 }, { 22381, 10, -4 }, { -1396, 10, -4 }, { 15934, 10, -4 }, { 1825, 10, -3 }, { 3036, 10, -4 }, { 3011, 10, -4 } }, z { { 24884, 10, -4 }, { 2393, 10, -3 }, { 8357, 10, -4 }, { 214, 10, -4 }, { 384, 10, -3 }, { 10168, 10, -4 }, { -8949, 10, -4 }, { 4001, 10, -4 }, { -4225, 10, -4 }, { -10508, 10, -4 }, { -13379, 10, -4 }, { -3144, 10, -4 }, { 5697, 10, -4 }, { -15992, 10, -4 }, { 14774, 10, -4 }, { 494, 10, -4 }, { -1072, 10, -3 }, { -13746, 10, -4 }, { 14705, 10, -4 }, { 8494, 10, -4 }, { 617, 10, -4 }, { -12406, 10, -4 }, { -10791, 10, -4 }, { 8838, 10, -4 }, { -5757, 10, -4 }, { -354, 10, -4 }, { -13979, 10, -4 }, { 5652, 10, -4 }, { -1975, 10, -4 }, { -8739, 10, -4 }, { -21224, 10, -4 }, { 13949, 10, -4 }, { -24361, 10, -4 }, { 4373, 10, -4 }, { -14746, 10, -4 }, { -23102, 10, -4 }, { 17116, 10, -4 }, { -2649, 10, -4 }, { -20529, 10, -4 }, { -17285, 10, -4 }, { 17799, 10, -4 }, { 1203, 10, -4 }, { -22901, 10, -4 }, { 12479, 10, -4 }, { -1742, 10, -3 }, { -9533, 10, -4 }, { -1873, 10, -3 }, { -2885, 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 "041A3BFF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 887745, 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 { 55926, 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 { "10165383 225 18410572873673150925", "105312 117 18261680349738161335", "10674148 151 16271930394339980089", "11135609 99 8934127366577514969", "11315181 36 17775292703096225448", "11578080 2 18043558061358959163", "12422481 6 17760893317681094003", "12788726 201 18201721708775272744", "13257819 101 17676478411627610245", "133893 2 18123762958679713667", "13540713 5 17557710158038627731", "13947920 75 16630249130223831121", "14400156 162 11242789454183755644", "14713325 29 18262243343248066451", "14840074 17 18259983761074641706", "14931854 50 17846498101864254676", "14955137 171 12107792860946039735", "15163728 17 18114477703347399903", "15183329 4 18335135393428064876", "15276724 80 17458058275482579092", "15439362 3 18264209106275644127", "18608769 82 18270683194661286383", "19309040 13 16228329380904564916", "19315092 285 13901361274371468636", "19489759 90 17632865226360865680", "20511986 3 18337946909543746352", "20554085 129 17988066817010373248", "20721686 146 15936957540944615623", "21298829 104 18340488872298887348", "21344244 246 18272932687307543799", "22393880 68 17417513796865821701", "22907989 373 17831871509544850439", "23559900 14 17417801911461383584", "244849 19 17461748124693190425", "249057 3 18410295848240633660", "2838139 119 18113614586646444357", "3383291 50 18130228284736251998", "3633792 109 18270964540350848876", "4015057 19 16845011341945912840", "4017518 198 18060144237367238270", "4058900 60 18261112933045431275", "474 4 18335135359136956575", "5085150 59 17918267645905827838", "513532 50 15553009231718765619", "5265222 85 18198345250864295204", "559249 180 18410013269235294470", "59521270 166 18334295328396290316", "6328613 192 18336267959483256468", "6669772 16 17676768677938821531", "7226269 152 18060144253855535800", "9981440 41 18341901808949168267" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57985, 10, -2 }, { 1537, 10, -2 }, { 303, 10, -2 }, { 172, 10, -2 }, { 1882, 10, -2 }, { 319, 10, -2 }, { -55, 10, -2 }, { -1128, 10, -2 }, { 565, 10, -2 }, { -114, 10, -2 }, { 21, 10, -2 }, { -74, 10, -2 }, { -1, 10, -1 }, { -89, 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 { 1285233, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3069, 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 { 1, 120, 73, 20, 126, 85, 125, 131, 33, 96, 35, 94, 47, 44, 117, 105, 109, 3, 55, 60, 11, 124, 40, 43, 88, 37, 75, 99, 14, 68, 71, 106, 56, 9, 74, 130, 2, 103, 93, 59, 118, 42, 16, 22, 5, 81, 112, 89, 97, 108, 95, 111, 119, 102, 58, 21, 7, 65, 6, 67, 4, 49, 80, 114, 63, 107, 46, 48, 12, 53, 87, 61, 57, 66, 38, 8, 13, 110, 122, 113, 121, 116, 50, 69, 132, 17, 10, 128, 64, 127, 104, 34, 51, 45, 52, 15, 39, 86, 25, 134, 100, 23, 79, 32, 129, 82, 91, 24, 135, 115, 98, 18, 76, 28, 137, 83, 84, 92, 36, 26, 31, 41, 133, 90, 30, 29, 136, 77, 27, 123, 70, 54, 78, 101, 72, 19, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.57", "10 -0.2", "11 -0.15", "12 0.05", "13 -0.18", "14 -0.11", "15 0.65", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.57", "20 0.16", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.12", "26 0.16", "27 -0.15", "28 -0.15", "29 0.57", "3 -0.57", "30 0.06", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 0.33", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "5 -0.55", "6 -0.62", "7 -0.55", "8 -0.24", "9 -0.05" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 acceptor", "1 7 donor", "5 4 8 9 10 11 rings", "6 21 23 24 25 27 28 rings", "6 4 10 13 14 16 17 rings", "6 6 12 18 20 22 26 rings" } } }, count { heavy-atom 30, 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 6 } } }