PC-Compounds ::= { { id { id cid 70732975 }, 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 }, element { f, f, f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 14, 14, 14, 13, 19, 9, 13, 27, 15, 19, 30, 21, 25, 12, 14, 26, 11, 13, 16, 15, 17, 18, 21, 20, 19, 28, 22, 29, 24, 31, 23, 32, 33, 23, 34, 35, 25, 36, 37 }, order { single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 12, bottom 14, below 26, 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 }, conformers { { x { { -16418, 10, -4 }, { -2406, 10, -3 }, { -37056, 10, -4 }, { 3552, 10, -4 }, { 46223, 10, -4 }, { -5856, 10, -4 }, { 43379, 10, -4 }, { -43169, 10, -4 }, { -19773, 10, -4 }, { 17757, 10, -4 }, { 22505, 10, -4 }, { -28446, 10, -4 }, { 4562, 10, -4 }, { -24452, 10, -4 }, { 35398, 10, -4 }, { 25603, 10, -4 }, { 14854, 10, -4 }, { -29801, 10, -4 }, { 39273, 10, -4 }, { 40533, 10, -4 }, { -35277, 10, -4 }, { 19967, 10, -4 }, { 32778, 10, -4 }, { -37832, 10, -4 }, { -44243, 10, -4 }, { -2044, 10, -3 }, { -3703, 10, -4 }, { 22383, 10, -4 }, { 4878, 10, -4 }, { 52663, 10, -4 }, { -24569, 10, -4 }, { 50522, 10, -4 }, { -3463, 10, -3 }, { 13921, 10, -4 }, { 36709, 10, -4 }, { -39001, 10, -4 }, { -5061, 10, -3 } }, y { { 31434, 10, -4 }, { 20243, 10, -4 }, { 24402, 10, -4 }, { 18244, 10, -4 }, { 24618, 10, -4 }, { 5769, 10, -4 }, { 1922, 10, -4 }, { -2148, 10, -3 }, { 8201, 10, -4 }, { 7085, 10, -4 }, { -6791, 10, -4 }, { -3617, 10, -4 }, { 11022, 10, -4 }, { 21137, 10, -4 }, { -9002, 10, -4 }, { 17306, 10, -4 }, { -17924, 10, -4 }, { -7578, 10, -4 }, { 15038, 10, -4 }, { -21938, 10, -4 }, { -10835, 10, -4 }, { -30869, 10, -4 }, { -32873, 10, -4 }, { -18481, 10, -4 }, { -25036, 10, -4 }, { 9691, 10, -4 }, { 304, 10, -4 }, { 27655, 10, -4 }, { -16821, 10, -4 }, { -3, 10, -4 }, { -2468, 10, -4 }, { -23582, 10, -4 }, { -8254, 10, -4 }, { -39396, 10, -4 }, { -42944, 10, -4 }, { -21776, 10, -4 }, { -33607, 10, -4 } }, z { { 1742, 10, -4 }, { -15287, 10, -4 }, { 176, 10, -3 }, { 18949, 10, -4 }, { -8535, 10, -4 }, { 1639, 10, -4 }, { -6155, 10, -4 }, { 7913, 10, -4 }, { 47, 10, -2 }, { 3934, 10, -4 }, { 2774, 10, -4 }, { 939, 10, -4 }, { 9057, 10, -4 }, { -1801, 10, -4 }, { -2326, 10, -4 }, { 204, 10, -4 }, { 649, 10, -3 }, { -1232, 10, -3 }, { -5205, 10, -4 }, { -3692, 10, -4 }, { 10593, 10, -4 }, { 5133, 10, -4 }, { 54, 10, -4 }, { -15475, 10, -4 }, { -5086, 10, -4 }, { 15556, 10, -4 }, { -6658, 10, -4 }, { 903, 10, -4 }, { 10649, 10, -4 }, { -9808, 10, -4 }, { -20343, 10, -4 }, { -7645, 10, -4 }, { 21118, 10, -4 }, { 8093, 10, -4 }, { -973, 10, -4 }, { -25735, 10, -4 }, { -7016, 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 "04374CAF00000003" }, { 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 { 65014, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40622, 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 { "10090160 65 18190181368084643710", "10616163 171 18341050722619179679", "10928967 22 17846495962913104190", "11552529 35 18059860588629971193", "11578080 2 17631710739141048473", "12553582 1 18269264841429627395", "12596599 1 17986405386300869790", "12633257 1 16988294174282027619", "13224815 77 18408321090152877490", "13402501 40 17899705840697941083", "13583140 156 17917412229822030200", "13911987 19 17828214520521949860", "14787075 74 18128823130350043592", "15375462 189 18131354145512907739", "15537594 2 18129950112409563247", "173720 79 17970894791017261376", "17492 89 18410857616445240478", "20626108 58 18116695362624649314", "20775438 99 17688537889490089893", "21618674 54 18408885122585925700", "21634736 98 18267590109237784626", "21709351 56 18335139748667243446", "221490 88 18409173177763854810", "22393880 68 18339370673689990708", "23379529 103 17986684662318207158", "235170 7 17676758863964748271", "23559900 14 18268422439555413344", "23598288 3 18059858329287366765", "2838139 119 16155149065515694366", "2871803 45 18337950194275829831", "3737641 26 18339934808617022595", "4280585 95 17835242247445898206", "44062 13 18267306426067485878", "46194498 28 17388247112343175943", "463206 1 18195808689844299031", "5309563 4 18123189262987532331", "53777708 50 18339365167098935136", "58051976 100 18337393721153988725", "6287921 2 18041013833737443836", "9709674 26 18334300850832780058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46599, 10, -2 }, { 976, 10, -2 }, { 395, 10, -2 }, { 117, 10, -2 }, { 88, 10, -2 }, { 48, 10, -2 }, { -4, 10, -2 }, { 318, 10, -2 }, { -235, 10, -2 }, { -56, 10, -2 }, { -5, 10, -2 }, { 7, 10, -1 }, { -8, 10, -2 }, { -67, 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 { 1023418, 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 { 2501, 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 { 3, 48, 58, 20, 39, 57, 23, 77, 42, 46, 34, 16, 72, 59, 54, 44, 41, 55, 24, 78, 63, 37, 19, 15, 74, 4, 76, 56, 43, 65, 51, 33, 12, 17, 40, 67, 73, 9, 10, 75, 64, 52, 22, 18, 70, 11, 13, 14, 53, 47, 21, 68, 6, 62, 79, 1, 66, 5, 7, 71, 61, 2, 50, 8, 49, 60, 28, 25, 36, 32, 69, 30, 27, 26, 31, 38, 29, 35, 45 } } } } }, 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 { "36", "1 -0.34", "10 -0.01", "11 0.03", "12 -0.14", "13 0.62", "14 1.02", "15 0.12", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.62", "2 -0.34", "20 -0.15", "21 0.16", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "27 0.37", "28 0.15", "29 0.15", "3 -0.34", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.57", "6 -0.73", "7 -0.55", "8 -0.62", "9 0.44" } }, { 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 { 5, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "6 11 15 17 20 22 23 rings", "6 7 10 11 15 16 19 rings", "6 8 12 18 21 24 25 rings" } } }, count { heavy-atom 25, 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 4 } } }