PC-Compounds ::= { { id { id cid 25245226 }, 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 { o, o, o, o, 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 }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 2, 14, 55, 24, 24, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 18, 33, 36, 37, 38, 12, 15, 34, 35, 17, 39, 40, 14, 16, 41, 42, 20, 43, 16, 44, 45, 24, 46, 47, 19, 48, 21, 49, 50, 22, 51, 23, 52, 23, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 13, bottom 20, below 43, parity clockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 33, right 18, rtop 19, rbottom 48, parity same, type planar }, planar { left 15, ltop 11, lbottom 44, right 16, rtop 13, rbottom 45, parity same, type planar }, planar { left 20, ltop 14, lbottom 51, right 22, rtop 53, rbottom 23, parity opposite, type planar }, planar { left 21, ltop 19, lbottom 52, right 23, rtop 22, rbottom 54, parity same, type planar } }, 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 { { -8812, 10, -4 }, { -18791, 10, -4 }, { 50122, 10, -4 }, { 45146, 10, -4 }, { -37091, 10, -4 }, { -42228, 10, -4 }, { -32995, 10, -4 }, { -46223, 10, -4 }, { -2774, 10, -3 }, { -51092, 10, -4 }, { 31922, 10, -4 }, { 36439, 10, -4 }, { 3985, 10, -4 }, { -5674, 10, -4 }, { 19661, 10, -4 }, { 7193, 10, -4 }, { 4061, 10, -3 }, { -14806, 10, -4 }, { -4009, 10, -4 }, { 567, 10, -4 }, { 3815, 10, -4 }, { -916, 10, -4 }, { 5186, 10, -4 }, { 45729, 10, -4 }, { -44926, 10, -4 }, { -28603, 10, -4 }, { -50854, 10, -4 }, { -34434, 10, -4 }, { -41841, 10, -4 }, { -26037, 10, -4 }, { -54128, 10, -4 }, { -37653, 10, -4 }, { -34921, 10, -4 }, { 30783, 10, -4 }, { 39983, 10, -4 }, { -43278, 10, -4 }, { -59889, 10, -4 }, { -53818, 10, -4 }, { 28585, 10, -4 }, { 44989, 10, -4 }, { 12727, 10, -4 }, { -67, 10, -3 }, { -14956, 10, -4 }, { 21065, 10, -4 }, { -1125, 10, -4 }, { 321, 10, -2 }, { 4849, 10, -3 }, { -11886, 10, -4 }, { -7444, 10, -4 }, { 3229, 10, -4 }, { 6789, 10, -4 }, { 8955, 10, -4 }, { -7071, 10, -4 }, { 11238, 10, -4 }, { -26466, 10, -4 } }, y { { 32215, 10, -4 }, { 41043, 10, -4 }, { -22842, 10, -4 }, { -857, 10, -3 }, { -15063, 10, -4 }, { -2223, 10, -4 }, { -25809, 10, -4 }, { 8603, 10, -4 }, { -38288, 10, -4 }, { 21434, 10, -4 }, { 21627, 10, -4 }, { 11751, 10, -4 }, { 29571, 10, -4 }, { 22933, 10, -4 }, { 17042, 10, -4 }, { 20593, 10, -4 }, { -2009, 10, -4 }, { -4022, 10, -3 }, { -30154, 10, -4 }, { 10849, 10, -4 }, { -25658, 10, -4 }, { -1642, 10, -4 }, { -13093, 10, -4 }, { -12088, 10, -4 }, { -19082, 10, -4 }, { -12613, 10, -4 }, { -4629, 10, -4 }, { 1748, 10, -4 }, { -28647, 10, -4 }, { -21718, 10, -4 }, { 4737, 10, -4 }, { 10941, 10, -4 }, { -4606, 10, -3 }, { 31629, 10, -4 }, { 22715, 10, -4 }, { 25796, 10, -4 }, { 19546, 10, -4 }, { 28796, 10, -4 }, { 10628, 10, -4 }, { 16211, 10, -4 }, { 33134, 10, -4 }, { 38663, 10, -4 }, { 19968, 10, -4 }, { 10452, 10, -4 }, { 1689, 10, -3 }, { -6773, 10, -4 }, { -739, 10, -4 }, { -49591, 10, -4 }, { -21763, 10, -4 }, { -35201, 10, -4 }, { 12612, 10, -4 }, { -3352, 10, -3 }, { -3018, 10, -4 }, { -11372, 10, -4 }, { 36678, 10, -4 } }, z { { 15399, 10, -4 }, { 9632, 10, -4 }, { -1613, 10, -4 }, { 15486, 10, -4 }, { -46, 10, -4 }, { -6665, 10, -4 }, { -10195, 10, -4 }, { 3387, 10, -4 }, { -3715, 10, -4 }, { -3158, 10, -4 }, { -12624, 10, -4 }, { -1781, 10, -4 }, { -4905, 10, -4 }, { 5033, 10, -4 }, { -19971, 10, -4 }, { -16518, 10, -4 }, { -6952, 10, -4 }, { -714, 10, -4 }, { -3464, 10, -4 }, { 11456, 10, -4 }, { 8612, 10, -4 }, { 6785, 10, -4 }, { 1314, 10, -3 }, { 3391, 10, -4 }, { 6507, 10, -4 }, { 6431, 10, -4 }, { -12999, 10, -4 }, { -13287, 10, -4 }, { -16053, 10, -4 }, { -17586, 10, -4 }, { 9927, 10, -4 }, { 9814, 10, -4 }, { -1245, 10, -4 }, { -8346, 10, -4 }, { -20001, 10, -4 }, { -9463, 10, -4 }, { -939, 10, -3 }, { 4468, 10, -4 }, { 576, 10, -3 }, { 3466, 10, -4 }, { 612, 10, -4 }, { -8924, 10, -4 }, { -46, 10, -4 }, { -28496, 10, -4 }, { -22457, 10, -4 }, { -11973, 10, -4 }, { -14484, 10, -4 }, { 3961, 10, -4 }, { -9468, 10, -4 }, { -10024, 10, -4 }, { 20211, 10, -4 }, { 14123, 10, -4 }, { -202, 10, -3 }, { 22002, 10, -4 }, { 13711, 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 "0181362A0000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 165356, 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 { 30502, 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 { "12788726 201 18341910601105497204", "14117953 113 18120370956301202919", "14251751 93 18190181376796118703", "14251757 17 17911521209617932793", "14289585 56 17604995793135326820", "14790565 3 18268712714799105985", "15297060 5 18130506323353523851", "15420108 30 17689716364217267178", "17818456 19 18411141337625757518", "38695281 34 18336548197155606813" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 945, 10, -2 }, { 566, 10, -2 }, { 146, 10, -2 }, { 101, 10, -2 }, { 58, 10, -2 }, { 1, 10, -1 }, { 197, 10, -2 }, { 137, 10, -2 }, { -34, 10, -1 }, { -25, 10, -2 }, { 74, 10, -2 }, { -7, 10, -1 }, { -202, 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 { 8915, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 288, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 10, 163, 140, 61, 87, 160, 129, 7, 113, 2, 105, 16, 98, 67, 154, 54, 70, 118, 46, 139, 125, 128, 99, 34, 157, 156, 20, 1, 47, 36, 127, 57, 149, 120, 123, 164, 65, 158, 86, 59, 96, 56, 142, 84, 66, 22, 80, 162, 133, 109, 124, 49, 27, 117, 52, 146, 110, 45, 58, 11, 31, 136, 97, 100, 40, 81, 43, 138, 90, 53, 145, 37, 82, 12, 104, 121, 88, 15, 85, 69, 68, 72, 114, 77, 28, 78, 73, 144, 63, 165, 33, 134, 74, 76, 159, 62, 83, 152, 102, 131, 115, 41, 126, 79, 14, 19, 92, 44, 111, 91, 155, 89, 94, 30, 5, 26, 108, 25, 137, 148, 112, 29, 106, 21, 39, 55, 75, 50, 103, 64, 51, 9, 48, 101, 60, 147, 35, 141, 135, 161, 153, 122, 151, 132, 42, 13, 23, 150, 4, 107, 93, 38, 24, 18, 3, 116, 71, 8, 32, 17, 119, 95, 143, 6, 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 { "28", "1 -0.28", "11 0.14", "13 0.14", "14 0.42", "15 -0.29", "16 -0.29", "17 -0.11", "18 -0.29", "19 0.28", "2 -0.4", "20 -0.29", "21 -0.29", "22 -0.15", "23 -0.15", "24 0.91", "3 -0.9", "33 0.15", "4 -0.9", "44 0.15", "45 0.15", "48 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "7 0.14", "9 -0.29" } }, { 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 { 15, 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 { "6", "1 10 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 11 12 15 17 hydrophobe", "5 5 6 7 8 9 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }