PC-Compounds ::= { { id { id cid 70689550 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 23, 24, 24, 24 }, aid2 { 5, 6, 7, 13, 16, 17, 14, 31, 15, 32, 18, 16, 19, 20, 20, 21, 19, 23, 22, 23, 22, 24, 35, 36, 37, 15, 16, 25, 17, 26, 27, 18, 28, 29, 30, 21, 33, 22, 34, 38, 39, 40 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 16, bottom 15, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 14, bottom 17, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 8, bottom 14, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 15, bottom 18, below 28, 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 }, conformers { { x { { 45774, 10, -4 }, { 1416, 10, -3 }, { -2498, 10, -4 }, { 19049, 10, -4 }, { 37482, 10, -4 }, { 58355, 10, -4 }, { 36649, 10, -4 }, { -8159, 10, -4 }, { -16455, 10, -4 }, { -28815, 10, -4 }, { -48311, 10, -4 }, { -46434, 10, -4 }, { 49213, 10, -4 }, { 6383, 10, -4 }, { 20144, 10, -4 }, { 2071, 10, -4 }, { 25598, 10, -4 }, { 32923, 10, -4 }, { -21745, 10, -4 }, { -5471, 10, -4 }, { -26702, 10, -4 }, { -40539, 10, -4 }, { -42059, 10, -4 }, { -60612, 10, -4 }, { 7159, 10, -4 }, { 26308, 10, -4 }, { -2544, 10, -4 }, { 32056, 10, -4 }, { 4149, 10, -3 }, { 26267, 10, -4 }, { 154, 10, -3 }, { 2807, 10, -3 }, { 4607, 10, -4 }, { -48587, 10, -4 }, { -40265, 10, -4 }, { 41195, 10, -4 }, { 55902, 10, -4 }, { -651, 10, -2 }, { -65359, 10, -4 }, { -62815, 10, -4 } }, y { { 19173, 10, -4 }, { -82, 10, -2 }, { -30842, 10, -4 }, { -37339, 10, -4 }, { 6318, 10, -4 }, { 14436, 10, -4 }, { 26802, 10, -4 }, { -2668, 10, -4 }, { 17507, 10, -4 }, { -15041, 10, -4 }, { -683, 10, -4 }, { 22538, 10, -4 }, { 28581, 10, -4 }, { -20563, 10, -4 }, { -25718, 10, -4 }, { -13521, 10, -4 }, { -14389, 10, -4 }, { -3759, 10, -4 }, { -3964, 10, -4 }, { 104, 10, -2 }, { 8654, 10, -4 }, { 10096, 10, -4 }, { -12408, 10, -4 }, { 24589, 10, -4 }, { -13373, 10, -4 }, { -28288, 10, -4 }, { -20341, 10, -4 }, { -18001, 10, -4 }, { -8158, 10, -4 }, { 876, 10, -4 }, { -35468, 10, -4 }, { -40052, 10, -4 }, { 14174, 10, -4 }, { -20822, 10, -4 }, { 3035, 10, -3 }, { 33042, 10, -4 }, { 24595, 10, -4 }, { 22383, 10, -4 }, { 18316, 10, -4 }, { 35033, 10, -4 } }, z { { -1073, 10, -4 }, { 1029, 10, -3 }, { -12243, 10, -4 }, { 3592, 10, -4 }, { 4767, 10, -4 }, { -6547, 10, -4 }, { -9396, 10, -4 }, { 2106, 10, -4 }, { -2485, 10, -4 }, { 5309, 10, -4 }, { 2244, 10, -4 }, { -3223, 10, -4 }, { 12843, 10, -4 }, { -8332, 10, -4 }, { -4613, 10, -4 }, { 4491, 10, -4 }, { 3987, 10, -4 }, { -4087, 10, -4 }, { 2614, 10, -4 }, { -988, 10, -4 }, { -262, 10, -4 }, { -394, 10, -4 }, { 4892, 10, -4 }, { -3492, 10, -4 }, { -16579, 10, -4 }, { -13275, 10, -4 }, { 11734, 10, -4 }, { 12072, 10, -4 }, { -9299, 10, -4 }, { -11446, 10, -4 }, { -19782, 10, -4 }, { 6008, 10, -4 }, { -2051, 10, -4 }, { 6957, 10, -4 }, { -5144, 10, -4 }, { 17479, 10, -4 }, { 19556, 10, -4 }, { 6247, 10, -4 }, { -11105, 10, -4 }, { -5907, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436A30E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 515811, 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 { 81832, 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 18412832382298978520", "11578080 2 16589127356305389407", "12403259 118 18335689572789119114", "12769317 202 18342170064311531928", "12788726 201 16886409217821705354", "13955234 65 18265897951667218738", "14341114 328 17313380179901528392", "14528608 73 18342454833411912701", "1454969 45 18268431424748952303", "14790565 3 18338520870817784092", "15196674 1 18408605855058608617", "15375358 24 18338797785251064547", "15961568 22 18113620062328956701", "17980427 23 17822015345368334909", "1813 80 13470407751693656602", "21033648 29 18270110348797494216", "21304253 335 18187654561499529229", "21452121 103 18336262362596972322", "23227448 37 18055352698214220812", "23559900 14 18194681466960883259", "245318 6 17388558252248043892", "2838139 119 18341045324293603548", "3298306 158 18342175600371401972", "34797466 226 17988931054841146493", "34934 24 18408601440343859775", "350125 39 18336546028429055454", "474 4 18335143098398862088", "5104073 3 18187933824710137225", "67856867 119 18336257951602665258", "7064713 232 18263078971890192316", "7808743 9 18123184873636217296", "9709674 26 18053103926484984623", "9981440 41 18262240022716205162" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43266, 10, -2 }, { 1194, 10, -2 }, { 381, 10, -2 }, { 89, 10, -2 }, { 275, 10, -2 }, { 87, 10, -2 }, { 0, 10, 0 }, { -1177, 10, -2 }, { -11, 10, -2 }, { -271, 10, -2 }, { -41, 10, -2 }, { -51, 10, -2 }, { 3, 10, -2 }, { 75, 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 { 909561, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2466, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 149, 147, 83, 47, 37, 170, 167, 129, 28, 181, 102, 196, 186, 116, 112, 38, 164, 90, 154, 130, 31, 109, 141, 2, 176, 108, 4, 46, 93, 73, 159, 6, 125, 200, 179, 138, 163, 69, 30, 153, 189, 104, 82, 86, 29, 142, 26, 85, 79, 101, 74, 3, 192, 55, 17, 27, 65, 184, 111, 80, 194, 36, 81, 78, 190, 139, 12, 14, 34, 62, 42, 114, 77, 97, 95, 160, 197, 161, 40, 72, 33, 128, 103, 58, 99, 140, 21, 193, 63, 107, 148, 185, 18, 144, 105, 35, 198, 67, 134, 96, 120, 146, 106, 178, 165, 88, 5, 9, 53, 177, 24, 13, 41, 152, 133, 60, 92, 162, 126, 191, 71, 75, 94, 68, 180, 16, 113, 156, 44, 187, 87, 183, 169, 91, 174, 135, 110, 121, 56, 32, 22, 66, 39, 100, 51, 172, 188, 173, 20, 117, 15, 132, 11, 64, 136, 155, 8, 25, 54, 175, 157, 124, 48, 127, 89, 145, 195, 131, 10, 50, 59, 98, 7, 123, 52, 61, 23, 143, 19, 168, 137, 49, 84, 70, 118, 122, 150, 43, 151, 119, 166, 158, 76, 57, 182, 115, 199, 45, 171 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.62", "10 -0.57", "11 -0.62", "12 -0.87", "13 -0.98", "14 0.28", "15 0.28", "16 0.54", "17 0.28", "18 0.28", "19 0.11", "2 -0.56", "20 0.04", "21 0.23", "22 0.41", "23 0.47", "24 0.37", "3 -0.68", "31 0.4", "32 0.4", "33 0.15", "34 0.15", "35 0.4", "36 0.42", "37 0.42", "4 -0.68", "5 -0.46", "6 -0.65", "7 -0.65", "8 0.05", "9 -0.57" } }, { 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 { "16", "1 12 cation", "1 12 donor", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "3 10 11 23 cation", "3 8 10 19 cation", "3 8 9 20 cation", "5 2 14 15 16 17 rings", "5 8 9 19 20 21 rings", "6 10 11 19 21 22 23 rings" } } }, count { heavy-atom 24, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }