PC-Compounds ::= { { id { id cid 70139640 }, 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, 59 }, element { cl, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 22, 24, 24, 25, 26, 26, 26, 27, 27, 28, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 28, 15, 46, 16, 17, 18, 26, 29, 32, 10, 11, 14, 23, 24, 49, 21, 25, 23, 25, 12, 33, 34, 13, 35, 36, 13, 37, 38, 39, 40, 15, 41, 42, 16, 43, 44, 45, 18, 19, 22, 21, 47, 21, 22, 23, 48, 27, 28, 50, 51, 52, 53, 29, 54, 30, 31, 31, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 2, top 14, bottom 16, below 43, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -44888, 10, -4 }, { 62284, 10, -4 }, { 34499, 10, -4 }, { 20813, 10, -4 }, { -59085, 10, -4 }, { 47298, 10, -4 }, { -28162, 10, -4 }, { -669, 10, -3 }, { -27608, 10, -4 }, { 45917, 10, -4 }, { 54126, 10, -4 }, { 41838, 10, -4 }, { 47202, 10, -4 }, { 5452, 10, -3 }, { 55404, 10, -4 }, { 41758, 10, -4 }, { 20867, 10, -4 }, { 14068, 10, -4 }, { 13802, 10, -4 }, { -6818, 10, -4 }, { -64, 10, -4 }, { 213, 10, -4 }, { -20664, 10, -4 }, { -4027, 10, -3 }, { -201, 10, -2 }, { 22853, 10, -4 }, { -43733, 10, -4 }, { -48779, 10, -4 }, { -55705, 10, -4 }, { -60754, 10, -4 }, { -64216, 10, -4 }, { -49926, 10, -4 }, { 55424, 10, -4 }, { 38372, 10, -4 }, { 53023, 10, -4 }, { 6482, 10, -3 }, { 45924, 10, -4 }, { 30925, 10, -4 }, { 38886, 10, -4 }, { 54107, 10, -4 }, { 64669, 10, -4 }, { 49551, 10, -4 }, { 61436, 10, -4 }, { 4312, 10, -3 }, { 3629, 10, -3 }, { 63039, 10, -4 }, { 19214, 10, -4 }, { -486, 10, -3 }, { -25344, 10, -4 }, { -25379, 10, -4 }, { 28415, 10, -4 }, { 28708, 10, -4 }, { 13255, 10, -4 }, { -36754, 10, -4 }, { -67498, 10, -4 }, { -73555, 10, -4 }, { -4032, 10, -3 }, { -4878, 10, -3 }, { -54236, 10, -4 } }, y { { 4478, 10, -4 }, { 17446, 10, -4 }, { 16441, 10, -4 }, { 2048, 10, -4 }, { -2091, 10, -3 }, { -16385, 10, -4 }, { 5198, 10, -4 }, { 26328, 10, -4 }, { 18211, 10, -4 }, { -27051, 10, -4 }, { -22603, 10, -4 }, { -39042, 10, -4 }, { -36102, 10, -4 }, { -4869, 10, -4 }, { 6471, 10, -4 }, { 11351, 10, -4 }, { 15231, 10, -4 }, { 8031, 10, -4 }, { 21325, 10, -4 }, { 13102, 10, -4 }, { 20399, 10, -4 }, { 6944, 10, -4 }, { 12399, 10, -4 }, { -1865, 10, -4 }, { 24912, 10, -4 }, { 9757, 10, -4 }, { -7918, 10, -4 }, { -2887, 10, -4 }, { -14994, 10, -4 }, { -9962, 10, -4 }, { -16015, 10, -4 }, { -19472, 10, -4 }, { -29151, 10, -4 }, { -24697, 10, -4 }, { -16926, 10, -4 }, { -24087, 10, -4 }, { -48362, 10, -4 }, { -40025, 10, -4 }, { -35621, 10, -4 }, { -4388, 10, -3 }, { -7588, 10, -4 }, { -1132, 10, -4 }, { 3389, 10, -4 }, { 19591, 10, -4 }, { 3304, 10, -4 }, { 24483, 10, -4 }, { 27015, 10, -4 }, { 1191, 10, -4 }, { 7236, 10, -4 }, { 29709, 10, -4 }, { 3636, 10, -4 }, { 18735, 10, -4 }, { 12528, 10, -4 }, { -7087, 10, -4 }, { -1085, 10, -3 }, { -21514, 10, -4 }, { -24263, 10, -4 }, { -8985, 10, -4 }, { -24739, 10, -4 } }, z { { -32866, 10, -4 }, { -743, 10, -4 }, { -1005, 10, -4 }, { -20499, 10, -4 }, { 18209, 10, -4 }, { 284, 10, -4 }, { -7499, 10, -4 }, { 2088, 10, -3 }, { 12096, 10, -4 }, { -9628, 10, -4 }, { 11627, 10, -4 }, { -1195, 10, -4 }, { 12782, 10, -4 }, { -4914, 10, -4 }, { 5326, 10, -4 }, { 10141, 10, -4 }, { -538, 10, -4 }, { -10299, 10, -4 }, { 9872, 10, -4 }, { 876, 10, -4 }, { 10793, 10, -4 }, { -9624, 10, -4 }, { 2133, 10, -4 }, { -6728, 10, -4 }, { 20983, 10, -4 }, { -3233, 10, -3 }, { 5351, 10, -4 }, { -17733, 10, -4 }, { 6427, 10, -4 }, { -16658, 10, -4 }, { -4578, 10, -4 }, { 29056, 10, -4 }, { -14696, 10, -4 }, { -172, 10, -2 }, { 20916, 10, -4 }, { 965, 10, -3 }, { -5229, 10, -4 }, { -846, 10, -4 }, { 19911, 10, -4 }, { 16194, 10, -4 }, { -8137, 10, -4 }, { -13964, 10, -4 }, { 13936, 10, -4 }, { 17244, 10, -4 }, { 15206, 10, -4 }, { 5926, 10, -4 }, { 17416, 10, -4 }, { -17326, 10, -4 }, { -17049, 10, -4 }, { 29135, 10, -4 }, { -39482, 10, -4 }, { -30111, 10, -4 }, { -36803, 10, -4 }, { 13607, 10, -4 }, { -25137, 10, -4 }, { -3799, 10, -4 }, { 26878, 10, -4 }, { 32008, 10, -4 }, { 37634, 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 "042E3EF800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1229495, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66153, 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 { "117089 54 17841721708149715470", "11763715 3 18264225629558930732", "11796584 16 17968084348532341745", "12422481 6 16630528388528126556", "13383661 66 17751945711403930603", "13533116 47 18343015601801321018", "13782708 43 18261670489184560399", "14480069 147 18411419483976816867", "14739800 52 12823030681141963783", "14848178 5 18261673671233002742", "15082195 135 11098142231243887137", "15510800 12 18260266318125252818", "17492 89 18057889048470284358", "18335252 114 8790615797177607224", "19315092 285 18263070025810574362", "19319366 153 18057028328571920504", "19377110 9 17489873743020108133", "21033650 10 16298661664820418693", "21315764 119 17894623739308627605", "21599406 157 17603873290415999510", "23522609 53 16842782678852798913", "23559900 14 17894342303044696703", "23569914 2 11238300044912112635", "25122255 55 18186524315054121155", "25222932 49 18057881544629876686", "25269216 80 16009326386936186451", "2838139 119 9079126535540332307", "3886686 26 17123680055681554186", "397830 11 11383538070708930509", "50009960 94 18118667843662547530", "5104073 3 17775287123321876384", "513532 50 16660362627979619748", "5364581 5 12319155383221556575" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61701, 10, -2 }, { 1724, 10, -2 }, { 37, 10, -1 }, { 267, 10, -2 }, { 32, 10, -1 }, { 275, 10, -2 }, { -99, 10, -2 }, { 1382, 10, -2 }, { -23, 10, -2 }, { -438, 10, -2 }, { 2, 10, 0 }, { 336, 10, -2 }, { -36, 10, -2 }, { 39, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1315853, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3459, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 42, 74, 34, 89, 24, 78, 50, 77, 62, 35, 2, 58, 87, 47, 65, 85, 11, 56, 66, 28, 72, 54, 83, 21, 41, 79, 61, 18, 86, 27, 84, 46, 32, 75, 38, 25, 59, 36, 64, 48, 67, 20, 39, 82, 80, 30, 69, 71, 70, 19, 40, 57, 12, 4, 22, 6, 81, 53, 45, 55, 15, 29, 43, 60, 49, 68, 17, 63, 26, 76, 31, 23, 7, 14, 9, 37, 10, 5, 51, 8, 13, 44, 3, 16, 33, 52, 88, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "37", "1 -0.18", "10 0.27", "11 0.27", "14 0.27", "15 0.28", "16 0.28", "17 0.08", "18 0.08", "19 -0.15", "2 -0.68", "21 0.31", "22 -0.15", "23 0.41", "24 0.1", "25 0.47", "26 0.28", "27 -0.15", "28 0.18", "29 0.08", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.28", "4 -0.36", "46 0.4", "47 0.15", "48 0.15", "49 0.4", "5 -0.36", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.81", "7 -0.6", "8 -0.62", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "3 7 9 23 cation", "3 8 9 25 cation", "5 6 10 11 12 13 rings", "6 17 18 19 20 21 22 rings", "6 24 27 28 29 30 31 rings", "6 8 9 20 21 23 25 rings" } } }, count { heavy-atom 32, 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 3 } } }