PC-Compounds ::= { { id { id cid 19144626 }, 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 { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 7, 10, 31, 10, 24, 16, 23, 42, 15, 44, 45, 16, 24, 23, 29, 8, 9, 30, 11, 13, 12, 14, 15, 17, 32, 18, 33, 19, 34, 20, 35, 16, 21, 36, 22, 37, 21, 38, 22, 39, 40, 41, 25, 43, 26, 27, 28, 46, 47, 48, 49, 29, 50, 51 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, 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 { { -13439, 10, -4 }, { -968, 10, -4 }, { 3413, 10, -3 }, { 9522, 10, -4 }, { 23068, 10, -4 }, { 50535, 10, -4 }, { -26073, 10, -4 }, { -30343, 10, -4 }, { -3678, 10, -3 }, { -119, 10, -3 }, { -26847, 10, -4 }, { -44935, 10, -4 }, { -37838, 10, -4 }, { -3839, 10, -3 }, { 10136, 10, -4 }, { 22107, 10, -4 }, { -30845, 10, -4 }, { -54699, 10, -4 }, { -41833, 10, -4 }, { -48155, 10, -4 }, { -38338, 10, -4 }, { -56308, 10, -4 }, { 47617, 10, -4 }, { 11315, 10, -4 }, { 57111, 10, -4 }, { 70459, 10, -4 }, { 5351, 10, -3 }, { 73856, 10, -4 }, { 63613, 10, -4 }, { -24506, 10, -4 }, { -14068, 10, -4 }, { -21162, 10, -4 }, { -43893, 10, -4 }, { -40648, 10, -4 }, { -32088, 10, -4 }, { -28158, 10, -4 }, { -61023, 10, -4 }, { -47674, 10, -4 }, { -49402, 10, -4 }, { -41458, 10, -4 }, { -63902, 10, -4 }, { 32791, 10, -4 }, { 1179, 10, -3 }, { 676, 10, -4 }, { 17882, 10, -4 }, { 78324, 10, -4 }, { 6218, 10, -3 }, { 45984, 10, -4 }, { 49661, 10, -4 }, { 84193, 10, -4 }, { 65733, 10, -4 } }, y { { 5306, 10, -4 }, { -8241, 10, -4 }, { 4779, 10, -4 }, { 1468, 10, -3 }, { -8573, 10, -4 }, { -10659, 10, -4 }, { 986, 10, -4 }, { -12483, 10, -4 }, { 11752, 10, -4 }, { 677, 10, -4 }, { -16776, 10, -4 }, { 11648, 10, -4 }, { -20786, 10, -4 }, { 21681, 10, -4 }, { 5381, 10, -4 }, { 357, 10, -4 }, { -29372, 10, -4 }, { 21472, 10, -4 }, { -33381, 10, -4 }, { 31503, 10, -4 }, { -37674, 10, -4 }, { 314, 10, -2 }, { 1676, 10, -4 }, { -12385, 10, -4 }, { 11419, 10, -4 }, { 83, 10, -2 }, { 24925, 10, -4 }, { -4287, 10, -4 }, { -13326, 10, -4 }, { 209, 10, -4 }, { 9223, 10, -4 }, { -10536, 10, -4 }, { 4227, 10, -4 }, { -17566, 10, -4 }, { 21899, 10, -4 }, { -32704, 10, -4 }, { 21423, 10, -4 }, { -39844, 10, -4 }, { 39239, 10, -4 }, { -47477, 10, -4 }, { 39055, 10, -4 }, { 9951, 10, -4 }, { -19554, 10, -4 }, { 1873, 10, -3 }, { 18756, 10, -4 }, { 15552, 10, -4 }, { 3162, 10, -3 }, { 2967, 10, -3 }, { 24204, 10, -4 }, { -6939, 10, -4 }, { -23276, 10, -4 } }, z { { -1107, 10, -4 }, { 13197, 10, -4 }, { -464, 10, -3 }, { -13755, 10, -4 }, { 11493, 10, -4 }, { 2407, 10, -4 }, { 4895, 10, -4 }, { 12, 10, -3 }, { 3086, 10, -4 }, { 3076, 10, -4 }, { -12684, 10, -4 }, { -8231, 10, -4 }, { 8456, 10, -4 }, { 12751, 10, -4 }, { -325, 10, -3 }, { 1424, 10, -4 }, { -17149, 10, -4 }, { -988, 10, -3 }, { 399, 10, -3 }, { 11102, 10, -4 }, { -8812, 10, -4 }, { -214, 10, -4 }, { -2294, 10, -4 }, { 16848, 10, -4 }, { -493, 10, -3 }, { -2591, 10, -4 }, { -10113, 10, -4 }, { 2243, 10, -4 }, { 4558, 10, -4 }, { 15759, 10, -4 }, { -10433, 10, -4 }, { -19518, 10, -4 }, { -16072, 10, -4 }, { 18449, 10, -4 }, { 21602, 10, -4 }, { -2713, 10, -3 }, { -1871, 10, -3 }, { 10478, 10, -4 }, { 18622, 10, -4 }, { -12293, 10, -4 }, { -1506, 10, -4 }, { -13246, 10, -4 }, { 24952, 10, -4 }, { -16473, 10, -4 }, { -17671, 10, -4 }, { -4491, 10, -4 }, { -10327, 10, -4 }, { -3726, 10, -4 }, { -20338, 10, -4 }, { 4137, 10, -4 }, { 8329, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01241FB200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1198139, 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 { 61056, 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 { "10076449 9 18270119141159615787", "105312 117 18342743962505531277", "10595046 47 18337674243222907494", "11227688 84 17472982178128337519", "11297750 10 17772458235265722859", "11331351 85 17968382222248544820", "11545043 162 18060134379620071530", "11796584 16 18273215266713107278", "12107183 9 18265613170129887074", "12107698 1 18339080526847404439", "12236239 1 18334576819634815848", "12616971 3 17168153338388453004", "12788726 201 18337942494375862619", "13073987 5 18335703901153316162", "13540713 4 17630584916485555657", "13583140 156 17418370307380308614", "13690498 29 18200870811535218431", "14347332 77 18269837695308478127", "15131766 46 14854463200496971799", "15183329 4 17603860127142928002", "15439362 3 17909270187736562415", "1577012 14 18113901577025339548", "15876981 60 18336831986882573749", "17093844 174 18343014497915591834", "17844677 252 18341335612384975952", "20505436 4 18187362065910881387", "20511986 3 18334003974182369640", "21130935 74 18409444796534517554", "21236236 1 18334577970527847666", "21781055 127 17558264324599371307", "23081809 10 18040437724594765444", "23402539 116 18187364342111470854", "23559900 14 18130779062540639152", "24771293 8 18040997406400562380", "25147074 1 18115009840762802395", "32027 91 17771084704308712094", "3610482 184 18041862669762298268", "4015057 19 14117223010163336266", "4073 2 18410858755085976818", "4409770 3 18343863342995130575", "44389302 135 18264194822834917498", "497634 4 18114456859692167095", "5104073 3 18113337531385916008", "531348 171 18413108363844004882", "57527295 17 15912480179006628795", "58260988 114 17241061993408176219", "6327066 14 18264486188229331157", "6328613 192 18410292471805488768", "6700243 42 17556897850183489013", "9831232 110 18200606805008302414" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56692, 10, -2 }, { 1811, 10, -2 }, { 388, 10, -2 }, { 131, 10, -2 }, { 2932, 10, -2 }, { 113, 10, -2 }, { 0, 10, 0 }, { -602, 10, -2 }, { 143, 10, -2 }, { -879, 10, -2 }, { 53, 10, -2 }, { -78, 10, -2 }, { 22, 10, -2 }, { -22, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1241598, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2988, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 157, 18, 169, 106, 138, 112, 125, 144, 46, 174, 61, 96, 79, 105, 154, 180, 49, 100, 143, 107, 103, 109, 41, 94, 178, 175, 63, 132, 25, 161, 176, 42, 8, 121, 7, 77, 91, 47, 76, 70, 108, 165, 137, 104, 87, 115, 172, 114, 116, 162, 44, 148, 74, 160, 130, 57, 126, 177, 127, 73, 50, 158, 3, 34, 60, 85, 56, 48, 53, 88, 153, 129, 37, 167, 159, 14, 92, 123, 155, 99, 131, 65, 134, 152, 173, 142, 40, 54, 170, 82, 89, 59, 122, 32, 113, 71, 17, 135, 45, 78, 117, 139, 83, 128, 164, 101, 168, 26, 23, 86, 163, 95, 97, 21, 9, 150, 75, 67, 145, 110, 171, 102, 156, 62, 136, 80, 151, 69, 29, 84, 12, 36, 133, 146, 93, 10, 140, 72, 38, 111, 15, 39, 30, 24, 52, 149, 66, 31, 43, 64, 28, 81, 90, 118, 120, 20, 58, 119, 98, 147, 11, 33, 141, 5, 179, 27, 51, 55, 35, 68, 13, 166, 22, 124, 2, 6, 19, 16, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.87", "10 0.41", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.1", "16 0.41", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.41", "24 0.47", "25 -0.14", "26 -0.15", "27 0.14", "28 -0.15", "29 0.16", "3 -0.6", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.4", "43 0.15", "44 0.4", "45 0.4", "46 0.15", "5 -0.62", "50 0.15", "51 0.15", "6 -0.62", "7 0.66", "8 -0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 1 donor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "1 6 acceptor", "3 1 2 10 cation", "3 2 5 24 cation", "6 2 5 10 15 16 24 rings", "6 6 23 25 26 28 29 rings", "6 8 11 13 17 19 21 rings", "6 9 12 14 18 20 22 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 23 } } }