PC-Compounds ::= { { id { id cid 49778325 }, 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 }, element { cl, s, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 21, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 24, 22, 23, 20, 13, 20, 41, 20, 22, 44, 21, 22, 18, 47, 48, 9, 10, 11, 12, 13, 14, 29, 30, 31, 32, 33, 34, 35, 36, 37, 15, 16, 38, 17, 39, 17, 40, 42, 19, 21, 43, 24, 25, 23, 45, 26, 27, 46, 28, 49, 28, 50, 51 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 18, above 7, top 19, bottom 21, 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 }, conformers { { x { { 61181, 10, -4 }, { 13753, 10, -4 }, { -651, 10, -3 }, { -25512, 10, -4 }, { -4991, 10, -4 }, { 18213, 10, -4 }, { 41987, 10, -4 }, { -52619, 10, -4 }, { -48883, 10, -4 }, { -67785, 10, -4 }, { -44896, 10, -4 }, { -49365, 10, -4 }, { -35717, 10, -4 }, { -58932, 10, -4 }, { -326, 10, -2 }, { -55815, 10, -4 }, { -42648, 10, -4 }, { 42358, 10, -4 }, { 45751, 10, -4 }, { -11731, 10, -4 }, { 3028, 10, -3 }, { 88, 10, -2 }, { 2986, 10, -3 }, { 54137, 10, -4 }, { 40209, 10, -4 }, { 56981, 10, -4 }, { 43052, 10, -4 }, { 51439, 10, -4 }, { -73825, 10, -4 }, { -70891, 10, -4 }, { -70533, 10, -4 }, { -45472, 10, -4 }, { -34389, 10, -4 }, { -49521, 10, -4 }, { -38856, 10, -4 }, { -54259, 10, -4 }, { -53283, 10, -4 }, { -69378, 10, -4 }, { -2271, 10, -3 }, { -63631, 10, -4 }, { -27816, 10, -4 }, { -40237, 10, -4 }, { 50849, 10, -4 }, { -10438, 10, -4 }, { 37944, 10, -4 }, { 33505, 10, -4 }, { 51058, 10, -4 }, { 40741, 10, -4 }, { 63495, 10, -4 }, { 38704, 10, -4 }, { 53644, 10, -4 } }, y { { 1189, 10, -3 }, { 32269, 10, -4 }, { -883, 10, -3 }, { 3016, 10, -4 }, { 13574, 10, -4 }, { 8126, 10, -4 }, { 3551, 10, -4 }, { 10872, 10, -4 }, { -3211, 10, -4 }, { 11535, 10, -4 }, { 14067, 10, -4 }, { 22092, 10, -4 }, { -6461, 10, -4 }, { -12812, 10, -4 }, { -19313, 10, -4 }, { -25666, 10, -4 }, { -28916, 10, -4 }, { 7538, 10, -4 }, { -4515, 10, -4 }, { 1511, 10, -4 }, { 14848, 10, -4 }, { 16327, 10, -4 }, { 2802, 10, -3 }, { -3278, 10, -4 }, { -16908, 10, -4 }, { -14434, 10, -4 }, { -28065, 10, -4 }, { -26828, 10, -4 }, { 9846, 10, -4 }, { 4614, 10, -4 }, { 21539, 10, -4 }, { 567, 10, -3 }, { 16781, 10, -4 }, { 22659, 10, -4 }, { 23851, 10, -4 }, { 2001, 10, -3 }, { 31702, 10, -4 }, { -11133, 10, -4 }, { -22681, 10, -4 }, { -33153, 10, -4 }, { 12289, 10, -4 }, { -38929, 10, -4 }, { 14468, 10, -4 }, { 21476, 10, -4 }, { 35154, 10, -4 }, { -18162, 10, -4 }, { -305, 10, -4 }, { 11891, 10, -4 }, { -13638, 10, -4 }, { -37707, 10, -4 }, { -35514, 10, -4 } }, z { { -13425, 10, -4 }, { -1581, 10, -4 }, { 7369, 10, -4 }, { 489, 10, -4 }, { 84, 10, -3 }, { 6509, 10, -4 }, { 2522, 10, -3 }, { -6577, 10, -4 }, { -1665, 10, -4 }, { -9398, 10, -4 }, { -1956, 10, -3 }, { 3543, 10, -4 }, { 1597, 10, -4 }, { -491, 10, -4 }, { 6031, 10, -4 }, { 3944, 10, -4 }, { 7205, 10, -4 }, { 10872, 10, -4 }, { 1924, 10, -4 }, { 3331, 10, -4 }, { 6561, 10, -4 }, { 2393, 10, -4 }, { 2496, 10, -4 }, { -9152, 10, -4 }, { 5126, 10, -4 }, { -17027, 10, -4 }, { -2749, 10, -4 }, { -13826, 10, -4 }, { -402, 10, -4 }, { -17318, 10, -4 }, { -13, 10, -1 }, { -266, 10, -2 }, { -18599, 10, -4 }, { -24598, 10, -4 }, { 5788, 10, -4 }, { 13141, 10, -4 }, { -24, 10, -4 }, { -2795, 10, -4 }, { 8762, 10, -4 }, { 4864, 10, -4 }, { -2554, 10, -4 }, { 10657, 10, -4 }, { 10563, 10, -4 }, { -2502, 10, -4 }, { 1735, 10, -4 }, { 13584, 10, -4 }, { 27848, 10, -4 }, { 30958, 10, -4 }, { -25693, 10, -4 }, { -282, 10, -4 }, { -19963, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F78E9500000001" }, { 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 { 952835, 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 { 4572, 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 { "10864689 126 18338799996621834078", "11796584 16 18335131012012641112", "12422481 6 16917064408761483980", "12616971 3 15051739724188560025", "131258 43 17774179958959540820", "13533116 47 17703509977963454354", "13782708 43 18200592635467879031", "13914758 101 16773798044411077537", "14347332 77 18337949112687986659", "14904525 67 13912590646576529119", "14931854 50 18263663800923997478", "15183329 4 18409167684231579849", "15361156 5 18187091688828846173", "15419008 42 18193819484166860047", "15510800 12 18059014957083684726", "15664445 248 17749395905817180980", "15799311 1 18338254716178861117", "17349148 13 16630530643422795381", "17844677 252 18335985371645370041", "19958102 18 18335973161090459189", "20567600 75 18412262848165694629", "21279426 13 18409726240691621327", "22061861 79 18273493464022674607", "2215653 11 18342173345323258390", "22393880 68 18260542342566418147", "23559900 14 18412259554031520385", "239999 70 18263077868315238288", "25269216 80 17241063096729681811", "3004659 81 18114183013067568278", "4073 2 18334015037843719737", "4144715 1 18263085564896814505", "4214541 1 18261666073963305473", "4435113 14 18270692964815138599", "46194498 28 18041281088309636988", "465052 167 17988650688039727918", "508706 21 18186801413554420987", "5207 123 18341896251593192476", "531348 171 17704068453025462645", "59755656 215 18335697209478218015", "6698420 124 18270966744460583905", "6823239 73 18410852153478325474", "9995097 60 18411978074891626619" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55615, 10, -2 }, { 1896, 10, -2 }, { 358, 10, -2 }, { 141, 10, -2 }, { 678, 10, -2 }, { 44, 10, -2 }, { -7, 10, -2 }, { 56, 10, -1 }, { -548, 10, -2 }, { -43, 10, -2 }, { -12, 10, -2 }, { -146, 10, -2 }, { -4, 10, -2 }, { 267, 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 { 1166881, 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 { 3171, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 74, 162, 89, 157, 178, 64, 61, 212, 183, 35, 144, 189, 105, 36, 97, 26, 128, 85, 205, 167, 176, 180, 59, 161, 168, 5, 182, 43, 120, 169, 111, 27, 186, 113, 140, 104, 134, 185, 99, 127, 148, 138, 199, 70, 72, 62, 78, 100, 142, 124, 34, 54, 96, 108, 76, 203, 79, 136, 15, 149, 133, 51, 129, 22, 60, 106, 110, 159, 184, 92, 95, 118, 87, 47, 56, 181, 116, 165, 46, 125, 115, 65, 71, 191, 122, 84, 163, 82, 83, 126, 208, 137, 204, 135, 155, 25, 164, 117, 53, 170, 194, 158, 141, 103, 202, 4, 143, 114, 196, 132, 75, 197, 69, 24, 201, 13, 49, 98, 195, 193, 57, 94, 207, 171, 150, 174, 20, 112, 123, 152, 175, 179, 29, 147, 101, 33, 12, 151, 50, 172, 102, 213, 77, 91, 41, 156, 7, 192, 58, 160, 107, 211, 11, 86, 3, 139, 200, 206, 131, 190, 166, 48, 80, 198, 146, 38, 130, 45, 21, 73, 154, 109, 28, 23, 90, 30, 88, 10, 40, 188, 177, 6, 173, 210, 119, 44, 153, 145, 187, 8, 39, 121, 37, 18, 52, 16, 42, 14, 32, 81, 93, 9, 66, 19, 68, 63, 2, 67, 209, 55, 17, 31 } } } } }, 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 { "38", "1 -0.18", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.59", "19 -0.14", "2 -0.08", "20 0.69", "21 0.05", "22 0.44", "23 -0.11", "24 0.18", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.37", "42 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.36", "48 0.36", "49 0.15", "5 -0.49", "50 0.15", "51 0.15", "6 -0.57", "7 -0.99", "8 0.14", "9 -0.14" } }, { 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 { 7, 10, 0 } }, { 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 { "9", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 7 cation", "1 7 donor", "4 8 10 11 12 hydrophobe", "5 2 6 21 22 23 rings", "6 19 24 25 26 27 28 rings", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 28, 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 5 } } }