PC-Compounds ::= { { id { id cid 69550459 }, 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 }, element { f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 26, 30, 16, 49, 23, 25, 20, 50, 21, 11, 12, 13, 14, 15, 18, 21, 12, 15, 12, 19, 16, 31, 32, 33, 34, 35, 36, 37, 38, 17, 39, 40, 19, 22, 20, 41, 42, 44, 24, 43, 23, 23, 45, 46, 47, 48, 26, 27, 28, 29, 51, 30, 52, 30, 53 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 20, above 5, top 18, bottom 24, below 43, parity clockwise, 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 }, conformers { { x { { -48163, 10, -4 }, { -65011, 10, -4 }, { 44774, 10, -4 }, { -2946, 10, -3 }, { 35651, 10, -4 }, { -12336, 10, -4 }, { 43364, 10, -4 }, { 6242, 10, -4 }, { 24863, 10, -4 }, { 21792, 10, -4 }, { 48326, 10, -4 }, { 29178, 10, -4 }, { 46995, 10, -4 }, { 52131, 10, -4 }, { 11657, 10, -4 }, { 40542, 10, -4 }, { 3087, 10, -4 }, { 15481, 10, -4 }, { 8731, 10, -4 }, { 24029, 10, -4 }, { -7275, 10, -4 }, { -11035, 10, -4 }, { -1605, 10, -3 }, { 16419, 10, -4 }, { -38298, 10, -4 }, { -47723, 10, -4 }, { -37896, 10, -4 }, { -56747, 10, -4 }, { -46923, 10, -4 }, { -56348, 10, -4 }, { 5909, 10, -3 }, { 46814, 10, -4 }, { 45851, 10, -4 }, { 40409, 10, -4 }, { 57454, 10, -4 }, { 50492, 10, -4 }, { 49116, 10, -4 }, { 6261, 10, -3 }, { 29758, 10, -4 }, { 42314, 10, -4 }, { 21746, 10, -4 }, { 9916, 10, -4 }, { 27485, 10, -4 }, { 2785, 10, -4 }, { -17262, 10, -4 }, { 13302, 10, -4 }, { 22858, 10, -4 }, { 7583, 10, -4 }, { 43059, 10, -4 }, { 41036, 10, -4 }, { -30683, 10, -4 }, { -64083, 10, -4 }, { -46628, 10, -4 } }, y { { -101, 10, -3 }, { 24686, 10, -4 }, { 28467, 10, -4 }, { -12478, 10, -4 }, { -36353, 10, -4 }, { -28473, 10, -4 }, { 13466, 10, -4 }, { -15166, 10, -4 }, { -736, 10, -4 }, { 18979, 10, -4 }, { 15486, 10, -4 }, { 10403, 10, -4 }, { 26595, 10, -4 }, { 2053, 10, -4 }, { -354, 10, -3 }, { 26807, 10, -4 }, { 4627, 10, -4 }, { -23581, 10, -4 }, { 15798, 10, -4 }, { -32162, 10, -4 }, { -18565, 10, -4 }, { 1477, 10, -4 }, { -9418, 10, -4 }, { -44509, 10, -4 }, { -3241, 10, -4 }, { 2502, 10, -4 }, { 45, 10, -3 }, { 11934, 10, -4 }, { 9881, 10, -4 }, { 15623, 10, -4 }, { 1758, 10, -3 }, { 6051, 10, -4 }, { 24769, 10, -4 }, { 34748, 10, -4 }, { 2902, 10, -3 }, { -6978, 10, -4 }, { 455, 10, -4 }, { 5156, 10, -4 }, { 24979, 10, -4 }, { 36433, 10, -4 }, { -17183, 10, -4 }, { -29933, 10, -4 }, { -26552, 10, -4 }, { 22749, 10, -4 }, { 8144, 10, -4 }, { -50661, 10, -4 }, { -50843, 10, -4 }, { -41856, 10, -4 }, { 20106, 10, -4 }, { -41725, 10, -4 }, { -3996, 10, -4 }, { 16405, 10, -4 }, { 12742, 10, -4 } }, z { { 22469, 10, -4 }, { -13537, 10, -4 }, { -28428, 10, -4 }, { 5818, 10, -4 }, { -9406, 10, -4 }, { -8447, 10, -4 }, { 6065, 10, -4 }, { -401, 10, -3 }, { 1092, 10, -4 }, { 14554, 10, -4 }, { -8553, 10, -4 }, { 7318, 10, -4 }, { 13492, 10, -4 }, { 11857, 10, -4 }, { 2285, 10, -4 }, { -1496, 10, -3 }, { 9523, 10, -4 }, { -1155, 10, -3 }, { 1547, 10, -3 }, { -2285, 10, -4 }, { -3162, 10, -4 }, { 10696, 10, -4 }, { 476, 10, -3 }, { 2345, 10, -4 }, { 1015, 10, -4 }, { 9545, 10, -4 }, { -12432, 10, -4 }, { 4629, 10, -4 }, { -17348, 10, -4 }, { -8817, 10, -4 }, { -835, 10, -3 }, { -13939, 10, -4 }, { 24235, 10, -4 }, { 10391, 10, -4 }, { 11359, 10, -4 }, { 5899, 10, -4 }, { 22255, 10, -4 }, { 11352, 10, -4 }, { -15117, 10, -4 }, { -10133, 10, -4 }, { -17902, 10, -4 }, { -18553, 10, -4 }, { 6457, 10, -4 }, { 21322, 10, -4 }, { 16571, 10, -4 }, { -6168, 10, -4 }, { 8549, 10, -4 }, { 8218, 10, -4 }, { -33088, 10, -4 }, { -3346, 10, -4 }, { -19236, 10, -4 }, { 1127, 10, -3 }, { -2782, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0425417B00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 938347, 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 { 50781, 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 { "10369192 42 18116447018450776861", "105312 117 18340482391050468741", "10675989 125 18202282520251893952", "1100329 8 18343018861719461250", "11578080 2 18261966192918405071", "11796584 16 12175362274368752805", "12422481 6 17821720650361266580", "12788726 201 16845022199670476155", "12838862 33 18201422668273429506", "12895836 83 18046640168245055332", "13383665 225 18115324379299506439", "13782708 43 18116164277535250515", "14790565 3 18197216064901640168", "15163728 17 18261120724178948852", "15183329 4 17346600781036303717", "15475509 35 11743835858956646381", "1601671 61 18335980960466478712", "18222031 100 11170183289710238776", "20612939 158 18129374917783630871", "20715895 44 18410847763953352052", "21033648 29 17895481315702841595", "21279426 13 18130794481721027782", "22393880 68 17488729207651043021", "23559900 14 18270961245932111050", "25147074 1 17559402357461803187", "283562 15 17766825496678373975", "2838139 119 18338783589978216225", "3298306 158 18343301504668007950", "4058900 60 18335713736349128778", "57724786 102 18335988550105863053", "59755656 215 18341331094221499996", "633830 44 17632023068767368728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55944, 10, -2 }, { 1341, 10, -2 }, { 418, 10, -2 }, { 18, 10, -1 }, { 12, 10, 0 }, { 426, 10, -2 }, { -53, 10, -2 }, { -1159, 10, -2 }, { -232, 10, -2 }, { -534, 10, -2 }, { -137, 10, -2 }, { -43, 10, -2 }, { -134, 10, -2 }, { 55, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1192418, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3141, 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 { 4, 86, 15, 119, 78, 54, 67, 73, 81, 101, 112, 96, 120, 110, 109, 40, 104, 77, 115, 76, 100, 122, 17, 94, 85, 80, 99, 114, 79, 95, 13, 70, 68, 117, 65, 35, 87, 88, 74, 102, 20, 82, 22, 121, 75, 45, 106, 107, 6, 98, 97, 55, 116, 84, 48, 72, 59, 61, 113, 66, 21, 11, 83, 92, 47, 28, 9, 69, 90, 63, 23, 34, 71, 56, 26, 50, 108, 103, 111, 49, 123, 105, 89, 7, 93, 52, 14, 42, 36, 44, 91, 32, 118, 41, 12, 38, 64, 27, 62, 37, 60, 25, 51, 31, 53, 57, 33, 1, 24, 58, 3, 29, 18, 39, 10, 30, 19, 43, 16, 46, 8, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.19", "10 -0.62", "11 0.5", "12 0.98", "13 0.5", "14 0.5", "15 0.43", "16 0.28", "17 0.03", "18 0.3", "19 0.16", "2 -0.19", "20 0.28", "21 0.62", "22 -0.18", "23 0.09", "25 0.08", "26 0.19", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.19", "4 -0.16", "44 0.15", "45 0.15", "49 0.4", "5 -0.68", "50 0.4", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.87", "8 -0.48", "9 -0.62" } }, { 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 { 7, 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 { "10", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "4 7 9 10 12 cation", "6 25 26 27 28 29 30 rings", "6 8 15 17 21 22 23 rings", "6 9 10 12 15 17 19 rings" } } }, count { heavy-atom 30, 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 } } }