PC-Compounds ::= { { id { id cid 60185163 }, 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 { s, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 24, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 22, 29, 19, 49, 20, 26, 31, 10, 11, 17, 12, 15, 20, 14, 18, 41, 22, 30, 10, 11, 12, 13, 32, 33, 34, 35, 36, 37, 14, 16, 15, 19, 38, 18, 21, 22, 39, 40, 23, 42, 43, 24, 25, 44, 26, 45, 27, 46, 47, 26, 48, 28, 50, 51, 52, 53, 54, 30, 55, 56, 57, 58, 59 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 19, bottom 14, below 38, parity counterclockwise, 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 { { 48787, 10, -4 }, { -41271, 10, -4 }, { -33848, 10, -4 }, { 2653, 10, -3 }, { 15695, 10, -4 }, { -26543, 10, -4 }, { -13642, 10, -4 }, { 41624, 10, -4 }, { -2135, 10, -4 }, { 1865, 10, -4 }, { 11003, 10, -4 }, { -14694, 10, -4 }, { -298, 10, -3 }, { -15407, 10, -4 }, { -28644, 10, -4 }, { 6819, 10, -4 }, { 22443, 10, -4 }, { -216, 10, -4 }, { -35303, 10, -4 }, { -35325, 10, -4 }, { 20859, 10, -4 }, { 37046, 10, -4 }, { 6108, 10, -4 }, { -47195, 10, -4 }, { 27296, 10, -4 }, { 20014, 10, -4 }, { -55725, 10, -4 }, { -68224, 10, -4 }, { 61126, 10, -4 }, { 55431, 10, -4 }, { 18507, 10, -4 }, { -3125, 10, -4 }, { 761, 10, -4 }, { 17233, 10, -4 }, { 9736, 10, -4 }, { -14801, 10, -4 }, { -15149, 10, -4 }, { -35007, 10, -4 }, { 2141, 10, -3 }, { 17963, 10, -4 }, { -21046, 10, -4 }, { -28171, 10, -4 }, { -43242, 10, -4 }, { 26856, 10, -4 }, { -117, 10, -4 }, { -43628, 10, -4 }, { -53147, 10, -4 }, { 38125, 10, -4 }, { -45491, 10, -4 }, { -49859, 10, -4 }, { -58837, 10, -4 }, { -65595, 10, -4 }, { -7404, 10, -3 }, { -74594, 10, -4 }, { 71599, 10, -4 }, { 6095, 10, -3 }, { 253, 10, -2 }, { 13219, 10, -4 }, { 11731, 10, -4 } }, y { { -31411, 10, -4 }, { 22659, 10, -4 }, { -30893, 10, -4 }, { 51915, 10, -4 }, { -17963, 10, -4 }, { -9403, 10, -4 }, { 25247, 10, -4 }, { -27788, 10, -4 }, { -9353, 10, -4 }, { -17423, 10, -4 }, { -14833, 10, -4 }, { -14434, 10, -4 }, { 6042, 10, -4 }, { 11933, 10, -4 }, { 5363, 10, -4 }, { 15953, 10, -4 }, { -29962, 10, -4 }, { 27991, 10, -4 }, { 10046, 10, -4 }, { -18657, 10, -4 }, { 16283, 10, -4 }, { -29529, 10, -4 }, { 40199, 10, -4 }, { -13042, 10, -4 }, { 28431, 10, -4 }, { 40203, 10, -4 }, { -24275, 10, -4 }, { -19235, 10, -4 }, { -29766, 10, -4 }, { -2793, 10, -3 }, { 63631, 10, -4 }, { -2717, 10, -3 }, { -12251, 10, -4 }, { -7715, 10, -4 }, { -2368, 10, -3 }, { -2537, 10, -3 }, { -10631, 10, -4 }, { 8049, 10, -4 }, { -31605, 10, -4 }, { -38723, 10, -4 }, { 32102, 10, -4 }, { 10928, 10, -4 }, { 3129, 10, -4 }, { 7298, 10, -4 }, { 49006, 10, -4 }, { -6794, 10, -4 }, { -6913, 10, -4 }, { 2858, 10, -3 }, { 25433, 10, -4 }, { -3027, 10, -3 }, { -31053, 10, -4 }, { -12727, 10, -4 }, { -27649, 10, -4 }, { -13578, 10, -4 }, { -30211, 10, -4 }, { -26627, 10, -4 }, { 71988, 10, -4 }, { 65964, 10, -4 }, { 6294, 10, -3 } }, z { { -1444, 10, -3 }, { 16, 10, -1 }, { 43, 10, -3 }, { -7176, 10, -4 }, { -2006, 10, -4 }, { 56, 10, -2 }, { 761, 10, -4 }, { 10133, 10, -4 }, { 559, 10, -3 }, { -704, 10, -3 }, { 11608, 10, -4 }, { 12869, 10, -4 }, { 3255, 10, -4 }, { 3273, 10, -4 }, { 5411, 10, -4 }, { 68, 10, -3 }, { -5704, 10, -4 }, { -813, 10, -4 }, { 18348, 10, -4 }, { -152, 10, -4 }, { -645, 10, -4 }, { -2066, 10, -4 }, { -3481, 10, -4 }, { -758, 10, -3 }, { -3312, 10, -4 }, { -4697, 10, -4 }, { -13208, 10, -4 }, { -20286, 10, -4 }, { -2642, 10, -4 }, { 9783, 10, -4 }, { -8492, 10, -4 }, { -79, 10, -2 }, { -16634, 10, -4 }, { 17108, 10, -4 }, { 17988, 10, -4 }, { 13431, 10, -4 }, { 23144, 10, -4 }, { -3072, 10, -4 }, { -1651, 10, -3 }, { -835, 10, -4 }, { 151, 10, -4 }, { 26618, 10, -4 }, { 21363, 10, -4 }, { 377, 10, -4 }, { -4464, 10, -4 }, { -15837, 10, -4 }, { -729, 10, -4 }, { -4278, 10, -4 }, { 24309, 10, -4 }, { -20282, 10, -4 }, { -516, 10, -3 }, { -28686, 10, -4 }, { -2418, 10, -3 }, { -13412, 10, -4 }, { -5263, 10, -4 }, { 18993, 10, -4 }, { -1047, 10, -3 }, { 812, 10, -4 }, { -17071, 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 "03965A4B00000001" }, { 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 { 819283, 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 { 7123, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10290309 65 17259347670225470626", "10411042 1 18409727327123830994", "10675989 125 18122909995091275077", "10940486 97 18199191689812556193", "1100329 8 18264780873875928865", "11135926 11 18122908896143324527", "11488393 25 18265055923645355283", "12788726 201 17827937122117939010", "13009979 54 18059859446158296579", "13140716 1 18337123271437675891", "13540713 5 18129957762289201377", "13757389 114 17909558250528882597", "138480 1 18409455795291452376", "14068700 675 18202271499302573159", "14508225 48 18410848829026146415", "14790565 3 16680072108421505072", "15021287 119 18340218397408545107", "15198563 99 18267300920214825278", "15439362 3 18192142918313982319", "15684970 41 18122661350945113626", "15961568 22 18410292511282704842", "16087824 20 17905046946595989293", "167882 2 18193271017065089575", "16992727 255 17681823017544373269", "17686467 74 18341607110728295074", "18365409 1 17629757874116667201", "21033648 29 13696171616898012030", "2132832 1 18272086098109104347", "21344244 246 18338792446031761494", "21796203 349 17759853265538314097", "21927370 108 18337684005146320035", "23366157 5 18262811777336297024", "23559900 14 18336820996014017355", "23576562 1 18336544916164837013", "25147074 1 18130517396443630011", "255183 313 17695359074976073969", "3380486 145 18050300175722454131", "4066623 53 18187914071997320077", "4280585 95 18338506439680183759", "46194498 28 18119503635903106399", "6058803 2 18200610193267876625", "6700243 42 17771088007375647398" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60428, 10, -2 }, { 1154, 10, -2 }, { 773, 10, -2 }, { 136, 10, -2 }, { 374, 10, -2 }, { 1315, 10, -2 }, { -1, 10, -2 }, { -1693, 10, -2 }, { 354, 10, -2 }, { -838, 10, -2 }, { 286, 10, -2 }, { 122, 10, -2 }, { -53, 10, -2 }, { -269, 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 { 1296571, 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 { 34, 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, 45, 55, 43, 37, 18, 56, 39, 9, 10, 25, 50, 46, 5, 36, 3, 57, 41, 19, 24, 13, 31, 58, 44, 15, 11, 4, 52, 27, 17, 48, 8, 7, 6, 32, 35, 47, 21, 42, 22, 29, 34, 12, 33, 23, 49, 30, 51, 14, 54, 20, 28, 38, 53, 2, 40, 26, 16 } } } } }, 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 { "35", "1 -0.08", "10 0.21", "11 0.21", "12 0.3", "13 -0.16", "14 -0.33", "15 0.48", "17 0.45", "18 -0.15", "19 0.28", "2 -0.68", "20 0.57", "21 -0.15", "22 0.2", "23 -0.15", "24 0.06", "25 -0.15", "26 0.08", "29 -0.11", "3 -0.57", "30 0.08", "31 0.28", "4 -0.36", "41 0.27", "44 0.15", "45 0.15", "48 0.15", "49 0.4", "5 -0.69", "55 0.15", "56 0.15", "6 -0.66", "7 0.03", "8 -0.57", "9 0.16" } }, { 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 { 82, 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 { "14", "1 2 acceptor", "1 2 donor", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "4 5 9 10 11 rings", "5 1 8 22 29 30 rings", "5 7 13 14 16 18 rings", "6 16 18 21 23 25 26 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }