PC-Compounds ::= { { id { id cid 650437 }, 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, 56 }, element { s, o, o, o, o, o, o, o, 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, 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, 1, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 31, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 2, 3, 9, 14, 17, 32, 18, 26, 33, 30, 34, 30, 11, 12, 18, 19, 40, 13, 35, 36, 17, 37, 38, 15, 18, 20, 21, 16, 39, 19, 22, 24, 23, 25, 30, 27, 41, 26, 42, 28, 43, 31, 44, 29, 45, 28, 29, 46, 47, 48, 32, 49, 50, 51, 52, 53, 54, 55, 56 }, order { double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, 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, 56 }, conformers { { x { { 27696, 10, -4 }, { 36043, 10, -4 }, { 25955, 10, -4 }, { 1006, 10, -3 }, { -702, 10, -4 }, { -63094, 10, -4 }, { 32284, 10, -4 }, { 1218, 10, -3 }, { 12241, 10, -4 }, { -2091, 10, -3 }, { 1935, 10, -4 }, { 12108, 10, -4 }, { -9859, 10, -4 }, { 34395, 10, -4 }, { -20044, 10, -4 }, { -31409, 10, -4 }, { 4765, 10, -4 }, { -9979, 10, -4 }, { -31603, 10, -4 }, { 32205, 10, -4 }, { 41846, 10, -4 }, { -42049, 10, -4 }, { -42282, 10, -4 }, { -6364, 10, -4 }, { 3762, 10, -3 }, { -52744, 10, -4 }, { 47261, 10, -4 }, { -52858, 10, -4 }, { 45149, 10, -4 }, { 24399, 10, -4 }, { -8269, 10, -4 }, { 1981, 10, -4 }, { -737, 10, -2 }, { 25741, 10, -4 }, { -1076, 10, -4 }, { 5851, 10, -4 }, { 7343, 10, -4 }, { 22169, 10, -4 }, { -2029, 10, -3 }, { -21274, 10, -4 }, { 43752, 10, -4 }, { -42075, 10, -4 }, { -42455, 10, -4 }, { -12445, 10, -4 }, { 36041, 10, -4 }, { 53141, 10, -4 }, { -60849, 10, -4 }, { 49365, 10, -4 }, { -16129, 10, -4 }, { 4785, 10, -4 }, { -70228, 10, -4 }, { -81059, 10, -4 }, { -78814, 10, -4 }, { 33293, 10, -4 }, { 21051, 10, -4 }, { 18312, 10, -4 } }, y { { 5477, 10, -4 }, { 1911, 10, -4 }, { 19464, 10, -4 }, { -21286, 10, -4 }, { 28548, 10, -4 }, { -12602, 10, -4 }, { 25644, 10, -4 }, { 14628, 10, -4 }, { -212, 10, -3 }, { 22971, 10, -4 }, { 4798, 10, -4 }, { -16866, 10, -4 }, { 753, 10, -3 }, { -2657, 10, -4 }, { -1101, 10, -4 }, { 1878, 10, -4 }, { -23377, 10, -4 }, { 20556, 10, -4 }, { 13989, 10, -4 }, { 2398, 10, -4 }, { -14162, 10, -4 }, { -7069, 10, -4 }, { 17214, 10, -4 }, { -31096, 10, -4 }, { -4237, 10, -4 }, { -3872, 10, -4 }, { -20796, 10, -4 }, { 824, 10, -3 }, { -15834, 10, -4 }, { 14477, 10, -4 }, { -34156, 10, -4 }, { -2796, 10, -3 }, { -8723, 10, -4 }, { 38192, 10, -4 }, { -1045, 10, -4 }, { 14125, 10, -4 }, { -19487, 10, -4 }, { -21037, 10, -4 }, { -10375, 10, -4 }, { 31711, 10, -4 }, { -18191, 10, -4 }, { -16548, 10, -4 }, { 26625, 10, -4 }, { -34269, 10, -4 }, { -475, 10, -4 }, { -29813, 10, -4 }, { 11315, 10, -4 }, { -21, 10, -1 }, { -40131, 10, -4 }, { -27353, 10, -4 }, { -7642, 10, -4 }, { -1683, 10, -3 }, { 258, 10, -4 }, { 46083, 10, -4 }, { 38335, 10, -4 }, { 40006, 10, -4 } }, z { { 15166, 10, -4 }, { 26492, 10, -4 }, { 11709, 10, -4 }, { -4506, 10, -4 }, { 9733, 10, -4 }, { -5388, 10, -4 }, { -13922, 10, -4 }, { -15997, 10, -4 }, { 16885, 10, -4 }, { 443, 10, -4 }, { 24795, 10, -4 }, { 19025, 10, -4 }, { 15981, 10, -4 }, { 933, 10, -4 }, { 14596, 10, -4 }, { 5915, 10, -4 }, { 7687, 10, -4 }, { 8538, 10, -4 }, { -1056, 10, -4 }, { -1177, 10, -3 }, { 2947, 10, -4 }, { 4429, 10, -4 }, { -9454, 10, -4 }, { 729, 10, -3 }, { -2278, 10, -3 }, { -3962, 10, -4 }, { -8065, 10, -4 }, { -10886, 10, -4 }, { -20927, 10, -4 }, { -14102, 10, -4 }, { -6396, 10, -4 }, { -13158, 10, -4 }, { -14106, 10, -4 }, { -16089, 10, -4 }, { 3357, 10, -3 }, { 2901, 10, -3 }, { 28539, 10, -4 }, { 19684, 10, -4 }, { 20205, 10, -4 }, { -4728, 10, -4 }, { 12842, 10, -4 }, { 9763, 10, -4 }, { -14886, 10, -4 }, { 15637, 10, -4 }, { -32856, 10, -4 }, { -6624, 10, -4 }, { -17545, 10, -4 }, { -295, 10, -2 }, { -10782, 10, -4 }, { -23572, 10, -4 }, { -24438, 10, -4 }, { -14044, 10, -4 }, { -10479, 10, -4 }, { -1566, 10, -3 }, { -25971, 10, -4 }, { -8272, 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 "0009ECC500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 918129, 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 { 55874, 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 18264749010621641650", "11578080 2 17844536706976269664", "11828532 37 18200589332553996519", "12156800 1 17555437789194298236", "12166972 35 18343025449929430198", "12597179 24 17201613749407193098", "12633257 1 13046220662359629252", "13617811 41 18338222861345709845", "14068700 675 18270121210605852236", "15001296 14 18115300224150219543", "15849732 13 18113887244439924618", "16114785 44 15544545435810611192", "17492 54 18337402637537756559", "17909252 39 17703513177335132519", "1813 80 16271933718254614849", "18681886 176 18335696126940867672", "20775438 99 18126835225816580367", "21304303 94 18269556203320774765", "21857420 4 17049320531030133751", "21860390 5 17313661547129256618", "22393880 68 18199742558006785855", "23559900 14 18409452479154953588", "238 59 18262814994340797720", "4280585 95 17116075790088258270", "463206 1 18343018909110943679", "484989 97 18271251620070743359", "513532 50 18260824917266051676", "6669772 16 17987224715462596584" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65251, 10, -2 }, { 116, 10, -1 }, { 371, 10, -2 }, { 232, 10, -2 }, { 1706, 10, -2 }, { 24, 10, -2 }, { -46, 10, -2 }, { -204, 10, -2 }, { 669, 10, -2 }, { -165, 10, -2 }, { 113, 10, -2 }, { -199, 10, -2 }, { 28, 10, -2 }, { -3, 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 { 1411714, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3585, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 86, 12, 171, 404, 109, 575, 152, 348, 226, 10, 451, 60, 329, 182, 217, 164, 548, 513, 611, 103, 84, 584, 205, 73, 372, 254, 412, 244, 279, 101, 81, 428, 89, 2, 6, 436, 323, 190, 67, 309, 183, 443, 235, 592, 207, 698, 9, 560, 500, 356, 151, 305, 123, 68, 202, 549, 274, 128, 23, 343, 358, 527, 170, 483, 47, 455, 409, 564, 263, 130, 180, 461, 362, 545, 398, 100, 156, 16, 76, 690, 601, 107, 131, 19, 94, 112, 410, 18, 301, 353, 499, 299, 43, 276, 5, 51, 685, 132, 121, 314, 48, 176, 295, 672, 82, 330, 468, 196, 177, 63, 4, 278, 8, 472, 488, 15, 430, 642, 45, 300, 75, 206, 280, 647, 536, 638, 126, 216, 413, 221, 59, 230, 7, 490, 231, 256, 516, 481, 114, 321, 33, 326, 396, 64, 52, 604, 127, 149, 608, 110, 450, 70, 165, 510, 88, 325, 365, 342, 166, 32, 194, 37, 310, 21, 90, 417, 352, 249, 414, 104, 515, 212, 658, 135, 338, 133, 573, 50, 105, 333, 39, 172, 92, 655, 17, 403, 562, 83, 480, 80, 523, 260, 200, 531, 458, 42, 143, 264, 117, 3, 24, 53, 282, 28, 65, 46, 551, 261, 465, 71, 585, 381, 682, 161, 77, 136, 150, 386, 87, 35, 158, 637, 243, 649, 232, 22, 137, 615, 588, 380 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 1.45", "10 -0.55", "11 0.49", "12 0.54", "13 -0.12", "14 -0.01", "15 -0.18", "16 0.03", "17 -0.04", "18 0.62", "19 0.12", "2 -0.65", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.63", "31 -0.15", "32 -0.01", "33 0.28", "34 0.28", "39 0.15", "4 -0.28", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.36", "7 -0.43", "8 -0.57", "9 -0.85" } }, { 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 { 9, 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 { "11", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "5 4 17 24 31 32 rings", "6 10 13 15 16 18 19 rings", "6 14 20 21 25 27 29 rings", "6 16 19 22 23 26 28 rings" } } }, count { heavy-atom 34, 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 } } }