PC-Compounds ::= { { id { id cid 16194136 }, 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 }, element { cl, s, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 26, 26, 26, 27, 27, 27 }, aid2 { 24, 13, 20, 25, 12, 15, 17, 21, 22, 19, 25, 49, 8, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 13, 12, 34, 35, 14, 15, 16, 18, 23, 38, 19, 36, 37, 24, 39, 40, 41, 25, 42, 43, 26, 44, 45, 27, 46, 47, 24, 48, 50, 51, 52, 53, 54, 55 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 52, 53, 54, 55 }, conformers { { x { { 21119, 10, -4 }, { -20279, 10, -4 }, { 8515, 10, -4 }, { -22299, 10, -4 }, { 43067, 10, -4 }, { 10407, 10, -4 }, { -55157, 10, -4 }, { -4254, 10, -3 }, { -51535, 10, -4 }, { -31926, 10, -4 }, { -43338, 10, -4 }, { -31985, 10, -4 }, { -21162, 10, -4 }, { -1102, 10, -3 }, { -12007, 10, -4 }, { -114, 10, -4 }, { 28643, 10, -4 }, { -1941, 10, -4 }, { 2472, 10, -3 }, { -11349, 10, -4 }, { 46982, 10, -4 }, { 47532, 10, -4 }, { 9819, 10, -4 }, { 8899, 10, -4 }, { 348, 10, -3 }, { 62068, 10, -4 }, { 41401, 10, -4 }, { -60953, 10, -4 }, { -61532, 10, -4 }, { -45725, 10, -4 }, { -38438, 10, -4 }, { -45806, 10, -4 }, { -60622, 10, -4 }, { -39411, 10, -4 }, { -49853, 10, -4 }, { 23039, 10, -4 }, { 2534, 10, -3 }, { 1031, 10, -4 }, { -2565, 10, -4 }, { 29248, 10, -4 }, { 27899, 10, -4 }, { -14092, 10, -4 }, { -14039, 10, -4 }, { 42, 10, -1 }, { 44164, 10, -4 }, { 5845, 10, -3 }, { 44581, 10, -4 }, { 18167, 10, -4 }, { 5417, 10, -4 }, { 64872, 10, -4 }, { 65865, 10, -4 }, { 67261, 10, -4 }, { 4434, 10, -3 }, { 45008, 10, -4 }, { 30465, 10, -4 } }, y { { 35925, 10, -4 }, { -20905, 10, -4 }, { -33395, 10, -4 }, { 20514, 10, -4 }, { -6165, 10, -4 }, { -22674, 10, -4 }, { -5725, 10, -4 }, { -11613, 10, -4 }, { 3818, 10, -4 }, { -1312, 10, -4 }, { 15528, 10, -4 }, { 11237, 10, -4 }, { -4361, 10, -4 }, { 5019, 10, -4 }, { 17505, 10, -4 }, { 2191, 10, -4 }, { -8152, 10, -4 }, { 26854, 10, -4 }, { -20672, 10, -4 }, { -29931, 10, -4 }, { -42, 10, -3 }, { 246, 10, -3 }, { 11712, 10, -4 }, { 24065, 10, -4 }, { -28905, 10, -4 }, { 1083, 10, -4 }, { 16319, 10, -4 }, { -331, 10, -4 }, { -1381, 10, -3 }, { -16604, 10, -4 }, { -19181, 10, -4 }, { -1565, 10, -4 }, { 7586, 10, -4 }, { 21356, 10, -4 }, { 22164, 10, -4 }, { 445, 10, -4 }, { -9564, 10, -4 }, { -7179, 10, -4 }, { 36567, 10, -4 }, { -29577, 10, -4 }, { -20299, 10, -4 }, { -40517, 10, -4 }, { -26338, 10, -4 }, { 9047, 10, -4 }, { -7297, 10, -4 }, { 3086, 10, -4 }, { -2034, 10, -4 }, { 937, 10, -3 }, { -20055, 10, -4 }, { 3118, 10, -4 }, { 944, 10, -3 }, { -8076, 10, -4 }, { 2211, 10, -3 }, { 22007, 10, -4 }, { 16293, 10, -4 } }, z { { 16852, 10, -4 }, { 15386, 10, -4 }, { 15489, 10, -4 }, { -4396, 10, -4 }, { -11975, 10, -4 }, { -5046, 10, -4 }, { -9491, 10, -4 }, { -3193, 10, -4 }, { -2081, 10, -3 }, { -476, 10, -4 }, { -15436, 10, -4 }, { -6518, 10, -4 }, { 7857, 10, -4 }, { 10142, 10, -4 }, { 3731, 10, -4 }, { 18546, 10, -4 }, { -12547, 10, -4 }, { 5995, 10, -4 }, { -4841, 10, -4 }, { 2517, 10, -4 }, { 913, 10, -4 }, { -22934, 10, -4 }, { 2064, 10, -3 }, { 14353, 10, -4 }, { 5205, 10, -4 }, { 1899, 10, -4 }, { -21859, 10, -4 }, { -1889, 10, -4 }, { -13242, 10, -4 }, { 6024, 10, -4 }, { -9994, 10, -4 }, { -28467, 10, -4 }, { -25635, 10, -4 }, { -23849, 10, -4 }, { -9616, 10, -4 }, { -8647, 10, -4 }, { -2293, 10, -3 }, { 23887, 10, -4 }, { 1101, 10, -4 }, { -9352, 10, -4 }, { 5617, 10, -4 }, { 3043, 10, -4 }, { -7455, 10, -4 }, { 3289, 10, -4 }, { 8963, 10, -4 }, { -23499, 10, -4 }, { -32506, 10, -4 }, { 2719, 10, -3 }, { -13496, 10, -4 }, { 12297, 10, -4 }, { -4054, 10, -4 }, { -1126, 10, -4 }, { -307, 10, -2 }, { -13244, 10, -4 }, { -2179, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F71A5800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 588282, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35576, 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 { "10930396 42 18122310642034043696", "11112241 14 16629104676132227464", "11370993 70 18114187423297667062", "11961588 58 17676202511497636175", "12166972 35 18116144468523354858", "12596602 18 13614240417031647992", "12597179 24 17911785075366471072", "12788726 201 17626959577187753433", "13149001 5 18200316653110488906", "13402501 40 18271519892559767312", "13617811 41 18187356632920124997", "14790565 3 17263851278569968025", "14931854 50 18411423873501654006", "14932702 115 18120677948079799116", "16110190 28 9150872959535671302", "17492 54 18413390929784457447", "17974551 9 8933555598005501039", "1813 80 15913329078438478597", "20511986 3 17531241803755133132", "20715895 44 17968937474739180764", "20771845 165 18194107745277359177", "20775438 99 17628888391408555335", "2132832 1 17830441787778112082", "22182313 1 18121498226698258323", "23419403 2 18054528042955567227", "23559900 14 18268420403256287417", "2838139 119 16732979812699700327", "3298306 158 18409437103124132491", "4403749 210 16762794445573909352", "57527358 35 16298681589189346786", "6669772 16 18196915868336345392", "9981440 41 17968101901784898531" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 54055, 10, -2 }, { 1082, 10, -2 }, { 377, 10, -2 }, { 218, 10, -2 }, { 411, 10, -2 }, { 33, 10, -2 }, { 42, 10, -2 }, { -51, 10, -2 }, { 826, 10, -2 }, { 85, 10, -2 }, { -182, 10, -2 }, { 83, 10, -2 }, { -66, 10, -2 }, { 134, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1110188, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3151, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 29, 121, 20, 144, 153, 31, 35, 65, 152, 58, 86, 118, 27, 46, 129, 26, 57, 103, 112, 167, 116, 166, 147, 149, 14, 7, 120, 79, 100, 66, 74, 105, 9, 150, 11, 135, 72, 83, 108, 134, 136, 84, 88, 4, 82, 77, 54, 19, 37, 145, 95, 38, 47, 17, 53, 132, 87, 5, 125, 94, 128, 81, 33, 69, 93, 80, 6, 45, 89, 21, 165, 15, 76, 156, 158, 73, 113, 143, 18, 141, 28, 30, 22, 137, 127, 41, 102, 104, 48, 61, 40, 78, 49, 148, 44, 151, 106, 56, 90, 138, 142, 110, 91, 59, 124, 155, 52, 168, 63, 92, 164, 32, 109, 10, 68, 133, 67, 140, 39, 23, 96, 62, 13, 36, 111, 25, 51, 12, 139, 50, 71, 85, 3, 146, 126, 8, 122, 70, 107, 159, 34, 99, 114, 157, 64, 163, 42, 98, 55, 24, 75, 115, 123, 160, 1, 162, 154, 131, 43, 60, 169, 117, 97, 101, 16, 170, 161, 119, 130 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.18", "10 -0.14", "11 0.14", "12 0.17", "13 0.1", "15 0.31", "16 -0.15", "17 0.27", "18 -0.15", "19 0.3", "2 -0.33", "20 0.29", "21 0.27", "22 0.27", "23 -0.15", "24 0.18", "25 0.57", "3 -0.57", "38 0.15", "39 0.15", "4 -0.62", "48 0.15", "49 0.37", "5 -0.81", "6 -0.73", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 98, 10, -1 } }, { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "6 14 15 16 18 23 24 rings", "6 4 10 12 13 14 15 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 27, 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 2 } } }