PC-Compound ::= { id { id cid 60190924 }, 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 { o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 30, 30, 31, 31, 32, 33, 33 }, aid2 { 10, 14, 8, 20, 19, 27, 33, 29, 33, 9, 11, 15, 16, 19, 47, 17, 10, 12, 34, 11, 35, 36, 37, 13, 38, 39, 14, 40, 41, 16, 42, 17, 43, 44, 45, 46, 18, 20, 48, 21, 22, 23, 24, 25, 26, 27, 49, 28, 50, 30, 51, 31, 52, 29, 29, 53, 32, 54, 32, 55, 56, 57, 58 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 12, bottom 10, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 11, bottom 9, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 16, below 42, 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 { { -30307, 10, -4 }, { 39111, 10, -4 }, { -36861, 10, -4 }, { -20825, 10, -4 }, { -4185, 10, -4 }, { -3625, 10, -4 }, { -39785, 10, -4 }, { 29739, 10, -4 }, { -14696, 10, -4 }, { -20998, 10, -4 }, { -6525, 10, -4 }, { -22661, 10, -4 }, { -30775, 10, -4 }, { -39092, 10, -4 }, { 9005, 10, -4 }, { -47771, 10, -4 }, { 20804, 10, -4 }, { 23986, 10, -4 }, { -34892, 10, -4 }, { 35577, 10, -4 }, { -26551, 10, -4 }, { 44354, 10, -4 }, { -28416, 10, -4 }, { -16844, 10, -4 }, { 41557, 10, -4 }, { 55687, 10, -4 }, { -20434, 10, -4 }, { -8891, 10, -4 }, { -10933, 10, -4 }, { 50093, 10, -4 }, { 64225, 10, -4 }, { 61427, 10, -4 }, { -10499, 10, -4 }, { -11859, 10, -4 }, { -25195, 10, -4 }, { -5512, 10, -4 }, { -1282, 10, -4 }, { -16083, 10, -4 }, { -29626, 10, -4 }, { -37256, 10, -4 }, { -23772, 10, -4 }, { -45488, 10, -4 }, { 9947, 10, -4 }, { 97, 10, -2 }, { -54711, 10, -4 }, { -53627, 10, -4 }, { -37299, 10, -4 }, { 18577, 10, -4 }, { -3596, 10, -3 }, { -15338, 10, -4 }, { 32804, 10, -4 }, { 58207, 10, -4 }, { -1387, 10, -4 }, { 47917, 10, -4 }, { 73052, 10, -4 }, { 68074, 10, -4 }, { -2847, 10, -4 }, { -14921, 10, -4 } }, y { { 23996, 10, -4 }, { 22164, 10, -4 }, { -1921, 10, -4 }, { -4684, 10, -3 }, { -52349, 10, -4 }, { 30173, 10, -4 }, { -46, 10, -3 }, { 32394, 10, -4 }, { 39709, 10, -4 }, { 35046, 10, -4 }, { 31124, 10, -4 }, { 36778, 10, -4 }, { 23874, 10, -4 }, { 23902, 10, -4 }, { 36898, 10, -4 }, { 11445, 10, -4 }, { 28214, 10, -4 }, { 15545, 10, -4 }, { -6284, 10, -4 }, { 12189, 10, -4 }, { -18454, 10, -4 }, { 851, 10, -4 }, { -26594, 10, -4 }, { -2167, 10, -3 }, { -9927, 10, -4 }, { 602, 10, -4 }, { -37788, 10, -4 }, { -33063, 10, -4 }, { -40935, 10, -4 }, { -20956, 10, -4 }, { -10425, 10, -4 }, { -21204, 10, -4 }, { -56034, 10, -4 }, { 50343, 10, -4 }, { 4314, 10, -3 }, { 21651, 10, -4 }, { 38913, 10, -4 }, { 36312, 10, -4 }, { 45068, 10, -4 }, { 22836, 10, -4 }, { 15432, 10, -4 }, { 328, 10, -2 }, { 46615, 10, -4 }, { 39051, 10, -4 }, { 10832, 10, -4 }, { 117, 10, -2 }, { -4254, 10, -4 }, { 9789, 10, -4 }, { -24668, 10, -4 }, { -15318, 10, -4 }, { -10027, 10, -4 }, { 8802, 10, -4 }, { -35572, 10, -4 }, { -29351, 10, -4 }, { -10624, 10, -4 }, { -29791, 10, -4 }, { -56445, 10, -4 }, { -66, 10, -1 } }, z { { 7285, 10, -4 }, { 7746, 10, -4 }, { 19955, 10, -4 }, { -15623, 10, -4 }, { 915, 10, -4 }, { -2907, 10, -4 }, { -3016, 10, -4 }, { 6965, 10, -4 }, { -5442, 10, -4 }, { 7909, 10, -4 }, { 11588, 10, -4 }, { -1806, 10, -3 }, { -16841, 10, -4 }, { -3981, 10, -4 }, { -5519, 10, -4 }, { -2995, 10, -4 }, { -2046, 10, -4 }, { -7238, 10, -4 }, { 8644, 10, -4 }, { -757, 10, -4 }, { 6909, 10, -4 }, { -1039, 10, -4 }, { -4288, 10, -4 }, { 16558, 10, -4 }, { -9439, 10, -4 }, { 7087, 10, -4 }, { -5468, 10, -4 }, { 15122, 10, -4 }, { 3977, 10, -4 }, { -9713, 10, -4 }, { 6813, 10, -4 }, { -1587, 10, -4 }, { -11515, 10, -4 }, { -5155, 10, -4 }, { 13974, 10, -4 }, { 16984, 10, -4 }, { 1728, 10, -3 }, { -26817, 10, -4 }, { -19849, 10, -4 }, { -25617, 10, -4 }, { -16867, 10, -4 }, { -353, 10, -3 }, { -453, 10, -4 }, { -16271, 10, -4 }, { -1144, 10, -3 }, { 6263, 10, -4 }, { -12087, 10, -4 }, { -14608, 10, -4 }, { -11829, 10, -4 }, { 25254, 10, -4 }, { -15882, 10, -4 }, { 13764, 10, -4 }, { 22533, 10, -4 }, { -16251, 10, -4 }, { 13139, 10, -4 }, { -1799, 10, -4 }, { -19352, 10, -4 }, { -10387, 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 "039670CC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 777039, 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 { 66668, 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 { "10254770 206 18337092532546986842", "10305334 12 17770224847413424065", "10462674 296 17907579482408956158", "10928967 22 17761519253313988709", "11200772 71 18043277741712406596", "11285246 1 18122589912784942677", "11374522 175 17187271908418846351", "11763389 116 18123754149945070958", "11828042 200 17469901334547760556", "12712778 12 18334009467830299120", "12717326 68 17692786591677276010", "14251757 5 18263102001462076926", "14659021 117 18267283486863364144", "14725015 67 18412260610741330669", "152267 14 18267867379309552774", "15297060 5 18054785092194757792", "15320291 9 18195529427092062082", "15320294 125 17750785555090868658", "15320467 1 18339079281328234310", "15399243 27 18200876291655130318", "15927050 60 17834954170998997445", "16628084 112 18193277623458208671", "16719943 64 18263645078327746490", "17627616 140 17686057193366836434", "19315092 285 16117414148039705339", "20764821 26 17907322973665050438", "20775438 99 17191464277925346239", "20775530 9 17399524914541066169", "21344244 181 18266155349911972925", "229767 44 18340780268391212483", "238918 7 18199191694054951894", "3383291 50 18411975837097666307", "3882209 13 17692778864714949502", "437795 96 18340762732688718898", "5080951 261 17823675522681155168", "5085150 59 18120075213654170272", "5309563 4 16969707174547523263", "54324442 115 18411703145408359814", "56633871 153 18266467692543728819" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63483, 10, -2 }, { 1169, 10, -2 }, { 859, 10, -2 }, { 145, 10, -2 }, { 1936, 10, -2 }, { 795, 10, -2 }, { -4, 10, -2 }, { -3, 10, -1 }, { -14, 10, -2 }, { -59, 10, -1 }, { 198, 10, -2 }, { -95, 10, -2 }, { 28, 10, -2 }, { 116, 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 { 1401843, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3404, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 82, 25, 109, 4, 27, 112, 65, 117, 128, 51, 100, 14, 108, 95, 63, 53, 119, 22, 7, 42, 91, 83, 86, 104, 43, 101, 105, 73, 48, 38, 113, 44, 115, 74, 20, 103, 107, 72, 16, 3, 50, 114, 46, 116, 45, 57, 111, 35, 12, 49, 99, 62, 70, 93, 90, 24, 19, 71, 84, 33, 87, 56, 61, 30, 41, 32, 39, 69, 130, 34, 60, 67, 13, 127, 15, 55, 66, 37, 123, 54, 75, 47, 126, 26, 102, 28, 89, 80, 21, 59, 106, 124, 64, 98, 76, 88, 10, 78, 77, 68, 85, 79, 81, 18, 23, 11, 5, 92, 40, 129, 118, 2, 125, 94, 120, 122, 97, 96, 110, 36, 121, 6, 58, 31, 52, 17, 29, 8, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "41", "1 -0.54", "10 0.26", "11 0.21", "14 0.28", "15 0.45", "16 0.3", "17 0.11", "18 -0.15", "19 0.54", "2 -0.02", "20 0.09", "21 0.09", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 0.08", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.56", "4 -0.36", "47 0.37", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.69", "7 -0.73", "8 -0.41", "9 0.21" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 88, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "13", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "4 6 9 10 11 rings", "5 2 8 17 18 20 rings", "5 4 5 27 29 33 rings", "6 1 9 10 12 13 14 rings", "6 21 23 24 27 28 29 rings", "6 22 25 26 30 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }