PC-Compound ::= { id { id cid 3536449 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { s, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 25, 27, 21, 23, 28, 29, 28, 13, 14, 21, 19, 20, 23, 22, 28, 66, 10, 11, 33, 34, 12, 35, 36, 13, 37, 38, 14, 39, 40, 41, 42, 43, 44, 16, 17, 45, 46, 18, 47, 48, 19, 49, 50, 20, 51, 52, 53, 54, 55, 56, 22, 25, 57, 24, 26, 58, 59, 60, 61, 27, 62, 63, 64, 65, 30, 31, 32, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 22, above 8, top 21, bottom 25, below 57, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { -1824, 10, -4 }, { -22066, 10, -4 }, { 52726, 10, -4 }, { -48546, 10, -4 }, { -36935, 10, -4 }, { -7755, 10, -4 }, { 49613, 10, -4 }, { -26958, 10, -4 }, { -18255, 10, -4 }, { -15754, 10, -4 }, { -6925, 10, -4 }, { -19052, 10, -4 }, { 679, 10, -4 }, { -9127, 10, -4 }, { 48193, 10, -4 }, { 62591, 10, -4 }, { 44938, 10, -4 }, { 66035, 10, -4 }, { 40564, 10, -4 }, { 63732, 10, -4 }, { -14994, 10, -4 }, { -13812, 10, -4 }, { 45365, 10, -4 }, { 30771, 10, -4 }, { -3249, 10, -4 }, { 22482, 10, -4 }, { 7669, 10, -4 }, { -3743, 10, -3 }, { -60222, 10, -4 }, { -63965, 10, -4 }, { -71405, 10, -4 }, { -57084, 10, -4 }, { -27508, 10, -4 }, { -20096, 10, -4 }, { -5485, 10, -4 }, { -22348, 10, -4 }, { 397, 10, -4 }, { -1109, 10, -3 }, { -29153, 10, -4 }, { -19262, 10, -4 }, { 8611, 10, -4 }, { 5863, 10, -4 }, { -12472, 10, -4 }, { 763, 10, -4 }, { 46822, 10, -4 }, { 41152, 10, -4 }, { 64471, 10, -4 }, { 69466, 10, -4 }, { 36664, 10, -4 }, { 53413, 10, -4 }, { 76647, 10, -4 }, { 60376, 10, -4 }, { 30728, 10, -4 }, { 3928, 10, -3 }, { 67344, 10, -4 }, { 69575, 10, -4 }, { -12189, 10, -4 }, { 26933, 10, -4 }, { 3005, 10, -3 }, { -5963, 10, -4 }, { 6441, 10, -4 }, { 23898, 10, -4 }, { 26358, 10, -4 }, { 6488, 10, -4 }, { 366, 10, -3 }, { -28866, 10, -4 }, { -57744, 10, -4 }, { -63404, 10, -4 }, { -74228, 10, -4 }, { -80727, 10, -4 }, { -73351, 10, -4 }, { -68542, 10, -4 }, { -66343, 10, -4 }, { -50956, 10, -4 }, { -51839, 10, -4 } }, y { { -2866, 10, -3 }, { 13305, 10, -4 }, { -29207, 10, -4 }, { -14308, 10, -4 }, { -3013, 10, -4 }, { 19898, 10, -4 }, { -6246, 10, -4 }, { -9204, 10, -4 }, { 26384, 10, -4 }, { 40313, 10, -4 }, { 16279, 10, -4 }, { 41279, 10, -4 }, { 16752, 10, -4 }, { 34118, 10, -4 }, { 15133, 10, -4 }, { 10557, 10, -4 }, { 1778, 10, -3 }, { -3076, 10, -4 }, { 5298, 10, -4 }, { -4021, 10, -4 }, { 10502, 10, -4 }, { -3883, 10, -4 }, { -19308, 10, -4 }, { -21044, 10, -4 }, { -11566, 10, -4 }, { -23657, 10, -4 }, { -25597, 10, -4 }, { -8331, 10, -4 }, { -14136, 10, -4 }, { 406, 10, -4 }, { -21174, 10, -4 }, { -21575, 10, -4 }, { 22286, 10, -4 }, { 27326, 10, -4 }, { 43599, 10, -4 }, { 47338, 10, -4 }, { 17635, 10, -4 }, { 6271, 10, -4 }, { 37378, 10, -4 }, { 51871, 10, -4 }, { 24306, 10, -4 }, { 726, 10, -3 }, { 35243, 10, -4 }, { 38809, 10, -4 }, { 2451, 10, -3 }, { 7911, 10, -4 }, { 1017, 10, -3 }, { 181, 10, -2 }, { 24978, 10, -4 }, { 22622, 10, -4 }, { -4987, 10, -4 }, { -109, 10, -2 }, { 241, 10, -3 }, { 7899, 10, -4 }, { 4828, 10, -4 }, { -12479, 10, -4 }, { -4549, 10, -4 }, { -12576, 10, -4 }, { -29676, 10, -4 }, { -11905, 10, -4 }, { -6512, 10, -4 }, { -15509, 10, -4 }, { -32667, 10, -4 }, { -34413, 10, -4 }, { -171, 10, -2 }, { -1348, 10, -3 }, { 5332, 10, -4 }, { 645, 10, -3 }, { 1037, 10, -4 }, { -21455, 10, -4 }, { -16132, 10, -4 }, { -31462, 10, -4 }, { -23995, 10, -4 }, { -15963, 10, -4 }, { -3098, 10, -3 } }, z { { -10536, 10, -4 }, { -22491, 10, -4 }, { 10191, 10, -4 }, { -7116, 10, -4 }, { 9165, 10, -4 }, { -5413, 10, -4 }, { 7614, 10, -4 }, { -10853, 10, -4 }, { 21231, 10, -4 }, { 15468, 10, -4 }, { 19364, 10, -4 }, { 546, 10, -4 }, { 6129, 10, -4 }, { -8551, 10, -4 }, { -14328, 10, -4 }, { -16571, 10, -4 }, { 359, 10, -4 }, { -10628, 10, -4 }, { 8008, 10, -4 }, { 4425, 10, -4 }, { -12778, 10, -4 }, { -8394, 10, -4 }, { 1044, 10, -3 }, { 13902, 10, -4 }, { -16224, 10, -4 }, { 1431, 10, -4 }, { 4645, 10, -4 }, { -1877, 10, -4 }, { 1175, 10, -4 }, { 4001, 10, -4 }, { -648, 10, -3 }, { 14149, 10, -4 }, { 16999, 10, -4 }, { 32009, 10, -4 }, { 17439, 10, -4 }, { 20722, 10, -4 }, { 27431, 10, -4 }, { 20973, 10, -4 }, { -1225, 10, -4 }, { -2296, 10, -4 }, { 672, 10, -3 }, { 451, 10, -3 }, { -18927, 10, -4 }, { -7952, 10, -4 }, { -19858, 10, -4 }, { -1863, 10, -3 }, { -27372, 10, -4 }, { -12539, 10, -4 }, { 836, 10, -4 }, { 5351, 10, -4 }, { -12646, 10, -4 }, { -15835, 10, -4 }, { 4256, 10, -4 }, { 18584, 10, -4 }, { 9774, 10, -4 }, { 8228, 10, -4 }, { 2338, 10, -4 }, { 19661, 10, -4 }, { 20647, 10, -4 }, { -26845, 10, -4 }, { -15788, 10, -4 }, { -5736, 10, -4 }, { -352, 10, -3 }, { 11041, 10, -4 }, { 1022, 10, -3 }, { -1987, 10, -3 }, { 11516, 10, -4 }, { -5128, 10, -4 }, { 7813, 10, -4 }, { -746, 10, -4 }, { -16016, 10, -4 }, { -8948, 10, -4 }, { 19504, 10, -4 }, { 21247, 10, -4 }, { 12099, 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 "0035F64100000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 686319, 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 { 40596, 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 { "10670039 82 18201445744721234326", "11991303 11 18045493115624721437", "12107698 1 18188484680057349202", "12788726 201 18343025484278534512", "1361 2 17749674120533736788", "13899415 154 18270963548023544939", "14400156 188 18122349236330752267", "14840074 17 18341058487851238739", "14955137 171 18197780105902984643", "15131766 46 14403754714533972170", "15183329 4 10015589431970626535", "15575132 122 18340770351564835724", "15721738 202 18259984873091330794", "17809404 112 13840275758158921904", "21049683 271 18262236737582661623", "22121540 332 14619690895083210761", "469060 322 18336840713934274336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62397, 10, -2 }, { 1654, 10, -2 }, { 462, 10, -2 }, { 184, 10, -2 }, { 275, 10, -2 }, { 341, 10, -2 }, { 1, 10, -2 }, { -94, 10, -1 }, { -64, 10, -2 }, { -196, 10, -2 }, { 114, 10, -2 }, { 25, 10, -2 }, { 56, 10, -2 }, { -209, 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 { 1224548, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3737, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 9, 12, 43, 33, 66, 21, 83, 49, 56, 71, 36, 54, 75, 14, 11, 26, 80, 30, 67, 27, 86, 10, 53, 60, 42, 69, 88, 89, 28, 35, 65, 64, 62, 25, 81, 47, 41, 15, 39, 24, 63, 22, 52, 72, 68, 19, 29, 51, 17, 31, 70, 16, 76, 3, 77, 32, 2, 46, 40, 38, 85, 74, 90, 79, 34, 50, 61, 87, 58, 37, 55, 57, 13, 78, 82, 5, 84, 23, 4, 7, 6, 44, 59, 45, 18, 48, 73, 1, 8, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "21", "1 -0.46", "13 0.3", "14 0.3", "19 0.3", "2 -0.57", "20 0.3", "21 0.57", "22 0.36", "23 0.57", "24 0.06", "25 0.23", "27 0.23", "28 0.78", "29 0.28", "3 -0.57", "4 -0.43", "5 -0.57", "6 -0.66", "66 0.37", "7 -0.66", "8 -0.73" } }, { 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 { 158, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 8 donor", "4 29 30 31 32 hydrophobe", "5 1 24 25 26 27 hydrophobe", "7 6 9 10 11 12 13 14 rings", "7 7 15 16 17 18 19 20 rings" } } }, count { heavy-atom 32, 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 2 } }