PC-Compounds ::= { { id { id cid 41046055 }, 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 }, element { s, 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, 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, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24, 25, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 35 }, aid2 { 26, 28, 10, 11, 17, 18, 16, 19, 33, 32, 63, 32, 12, 13, 16, 26, 29, 12, 14, 36, 13, 15, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 17, 48, 49, 19, 20, 22, 23, 50, 22, 23, 25, 51, 52, 25, 26, 27, 53, 32, 54, 55, 29, 30, 31, 34, 56, 35, 57, 60, 61, 62, 35, 58, 59 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 2, top 14, bottom 12, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 15, bottom 13, below 37, parity counterclockwise, type tetrahedral }, planar { left 24, ltop 26, lbottom 27, right 25, rtop 53, rbottom 21, parity opposite, 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, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 53178, 10, -4 }, { -83814, 10, -4 }, { -30012, 10, -4 }, { -51853, 10, -4 }, { -1225, 10, -3 }, { 23357, 10, -4 }, { 31949, 10, -4 }, { -60602, 10, -4 }, { 57126, 10, -4 }, { -84998, 10, -4 }, { -71709, 10, -4 }, { -73131, 10, -4 }, { -59443, 10, -4 }, { -98113, 10, -4 }, { -7168, 10, -3 }, { -50795, 10, -4 }, { -38235, 10, -4 }, { -16409, 10, -4 }, { -7568, 10, -4 }, { -11494, 10, -4 }, { 11104, 10, -4 }, { 6189, 10, -4 }, { 2262, 10, -4 }, { 33238, 10, -4 }, { 25448, 10, -4 }, { 47816, 10, -4 }, { 27428, 10, -4 }, { 69508, 10, -4 }, { 69626, 10, -4 }, { 81361, 10, -4 }, { 82061, 10, -4 }, { 27895, 10, -4 }, { -14872, 10, -4 }, { 93533, 10, -4 }, { 93901, 10, -4 }, { -85474, 10, -4 }, { -71564, 10, -4 }, { -7376, 10, -3 }, { -72968, 10, -4 }, { -58951, 10, -4 }, { -50276, 10, -4 }, { -98313, 10, -4 }, { -106538, 10, -4 }, { -99693, 10, -4 }, { -71003, 10, -4 }, { -8094, 10, -3 }, { -63202, 10, -4 }, { -40799, 10, -4 }, { -33601, 10, -4 }, { -18028, 10, -4 }, { 13012, 10, -4 }, { 5948, 10, -4 }, { 30011, 10, -4 }, { 17031, 10, -4 }, { 33135, 10, -4 }, { 81151, 10, -4 }, { 82465, 10, -4 }, { 102825, 10, -4 }, { 10346, 10, -3 }, { -18562, 10, -4 }, { -5699, 10, -4 }, { -22527, 10, -4 }, { 23706, 10, -4 } }, y { { -20096, 10, -4 }, { -16289, 10, -4 }, { 5239, 10, -4 }, { 1639, 10, -3 }, { 2632, 10, -3 }, { 21284, 10, -4 }, { 25376, 10, -4 }, { -1462, 10, -4 }, { 4186, 10, -4 }, { -3515, 10, -4 }, { -23302, 10, -4 }, { 5374, 10, -4 }, { -14766, 10, -4 }, { 2725, 10, -4 }, { -28376, 10, -4 }, { 4933, 10, -4 }, { -294, 10, -3 }, { 3268, 10, -4 }, { 1386, 10, -3 }, { -9447, 10, -4 }, { -977, 10, -4 }, { 11737, 10, -4 }, { -11569, 10, -4 }, { -2015, 10, -4 }, { -3191, 10, -4 }, { -454, 10, -3 }, { 2355, 10, -4 }, { -15016, 10, -4 }, { -1675, 10, -4 }, { -22311, 10, -4 }, { 4562, 10, -4 }, { 17435, 10, -4 }, { 34984, 10, -4 }, { -15902, 10, -4 }, { -2641, 10, -4 }, { -4961, 10, -4 }, { -32115, 10, -4 }, { 14998, 10, -4 }, { 7361, 10, -4 }, { -13121, 10, -4 }, { -19919, 10, -4 }, { 3901, 10, -4 }, { -3771, 10, -4 }, { 12515, 10, -4 }, { -20216, 10, -4 }, { -33812, 10, -4 }, { -35083, 10, -4 }, { -12051, 10, -4 }, { -5211, 10, -4 }, { -18001, 10, -4 }, { 2005, 10, -3 }, { -21546, 10, -4 }, { -6112, 10, -4 }, { -892, 10, -4 }, { -2131, 10, -4 }, { -32668, 10, -4 }, { 14918, 10, -4 }, { -21369, 10, -4 }, { 2178, 10, -4 }, { 445, 10, -2 }, { 36851, 10, -4 }, { 30688, 10, -4 }, { 31023, 10, -4 } }, z { { -3401, 10, -4 }, { 10962, 10, -4 }, { -13126, 10, -4 }, { -6849, 10, -4 }, { -17232, 10, -4 }, { 28534, 10, -4 }, { 7932, 10, -4 }, { 5132, 10, -4 }, { 4343, 10, -4 }, { 4571, 10, -4 }, { 7833, 10, -4 }, { 8264, 10, -4 }, { 11152, 10, -4 }, { 9154, 10, -4 }, { -6575, 10, -4 }, { -2404, 10, -4 }, { -5162, 10, -4 }, { -1228, 10, -3 }, { -14336, 10, -4 }, { -932, 10, -3 }, { -10473, 10, -4 }, { -13431, 10, -4 }, { -8416, 10, -4 }, { 1535, 10, -4 }, { -9526, 10, -4 }, { 1274, 10, -4 }, { 14786, 10, -4 }, { -122, 10, -3 }, { 2963, 10, -4 }, { -3073, 10, -4 }, { 5367, 10, -4 }, { 16306, 10, -4 }, { -621, 10, -3 }, { -622, 10, -4 }, { 3544, 10, -4 }, { -628, 10, -3 }, { 14353, 10, -4 }, { 3087, 10, -4 }, { 19051, 10, -4 }, { 21987, 10, -4 }, { 8221, 10, -4 }, { 20046, 10, -4 }, { 6545, 10, -4 }, { 4529, 10, -4 }, { -13836, 10, -4 }, { -8721, 10, -4 }, { -8302, 10, -4 }, { -10664, 10, -4 }, { 4516, 10, -4 }, { -7888, 10, -4 }, { -15076, 10, -4 }, { -6152, 10, -4 }, { -18972, 10, -4 }, { 15922, 10, -4 }, { 23009, 10, -4 }, { -6323, 10, -4 }, { 8625, 10, -4 }, { -1995, 10, -4 }, { 5401, 10, -4 }, { -10131, 10, -4 }, { -535, 10, -4 }, { 329, 10, -4 }, { 29656, 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 "0272502700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1062208, 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 { 61053, 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 { "10 15 17775568633011570775", "10076449 9 18334297565519953670", "10162869 55 16558742422029974685", "10190206 1 10809332340078024255", "10533779 1 14619973500359676587", "106641 1 18408323293476284182", "11456790 92 17704069582380166266", "11672396 167 18188776180305750307", "12013929 2 18411980227065692389", "12539745 222 18342179908144621896", "12664476 115 17703788103230015361", "13673619 4 18411135836110371916", "14150022 121 18130230354862892825", "14344974 52 10663807573841991851", "15064986 96 17417819465124181798", "15183329 4 12396569751018290295", "15247644 1 15864074264607362539", "15419008 145 17489311837028921729", "15510794 2 18335983082006074591", "18335252 98 18259985942833937254", "18608769 82 18408039611245586110", "19611394 137 18408044013302221360", "20105231 36 18409732829689217422", "20721686 124 9655581807846268160", "21267235 1 18040718056566791820", "21792961 116 18058159537252734086", "22149856 69 18060698412696762802", "23569943 247 16882713325960783194", "3178227 256 18131633387560279086", "3383291 50 17894916247360827627", "3633792 109 9871476426444324716", "45266715 3 8358269171988583936", "6058803 2 15981695766904183548", "9953998 17 18343867723856575527" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67896, 10, -2 }, { 3225, 10, -2 }, { 27, 10, -1 }, { 152, 10, -2 }, { 771, 10, -2 }, { 86, 10, -2 }, { -4, 10, -1 }, { -1894, 10, -2 }, { -1036, 10, -2 }, { 132, 10, -2 }, { 13, 10, -2 }, { 43, 10, -2 }, { 8, 10, -1 }, { 204, 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 { 1439431, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3822, 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 { 1, 127, 19, 135, 134, 51, 48, 123, 82, 136, 52, 80, 93, 86, 115, 122, 32, 128, 101, 121, 78, 140, 146, 109, 126, 139, 73, 88, 79, 141, 144, 120, 49, 95, 83, 91, 125, 70, 149, 130, 92, 69, 114, 17, 34, 132, 110, 116, 65, 117, 103, 46, 94, 111, 36, 21, 107, 137, 43, 108, 131, 42, 28, 63, 18, 148, 59, 89, 99, 150, 15, 96, 45, 113, 13, 145, 30, 104, 133, 35, 84, 53, 22, 74, 124, 39, 60, 97, 143, 33, 119, 54, 129, 77, 106, 61, 26, 62, 81, 64, 47, 75, 147, 138, 16, 85, 142, 7, 112, 29, 40, 72, 100, 90, 44, 38, 25, 105, 102, 50, 14, 67, 71, 41, 55, 56, 98, 2, 57, 66, 24, 37, 23, 6, 76, 118, 10, 12, 20, 68, 9, 11, 31, 87, 58, 27, 5, 4, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.08", "10 0.28", "11 0.28", "12 0.3", "13 0.3", "16 0.57", "17 0.34", "18 0.08", "19 0.08", "2 -0.56", "20 -0.15", "21 0.03", "22 -0.15", "23 -0.15", "24 -0.09", "25 -0.18", "26 0.33", "27 0.2", "28 0.04", "29 0.23", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.66", "33 0.28", "34 -0.15", "35 -0.15", "4 -0.57", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.65", "63 0.5", "7 -0.57", "8 -0.66", "9 -0.57" } }, { 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 { 102, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 6 7 32 anion", "5 1 9 26 28 29 rings", "6 18 19 20 21 22 23 rings", "6 2 8 10 11 12 13 rings", "6 28 29 30 31 34 35 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }