PC-Compounds ::= { { id { id cid 33272007 }, 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 }, element { cl, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 14, 15, 15, 15, 17, 17, 17, 19, 19, 20, 20, 22, 22, 23 }, aid2 { 21, 11, 16, 13, 17, 13, 16, 18, 18, 19, 33, 21, 23, 10, 11, 13, 12, 14, 15, 16, 24, 25, 26, 27, 28, 29, 30, 18, 31, 32, 20, 21, 22, 34, 23, 35, 36 }, order { single, single, single, single, single, double, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -53728, 10, -4 }, { 48516, 10, -4 }, { 8151, 10, -4 }, { 18764, 10, -4 }, { 65072, 10, -4 }, { -12429, 10, -4 }, { -28131, 10, -4 }, { -64714, 10, -4 }, { 31086, 10, -4 }, { 37418, 10, -4 }, { 36619, 10, -4 }, { 48653, 10, -4 }, { 18776, 10, -4 }, { 31385, 10, -4 }, { 31416, 10, -4 }, { 54795, 10, -4 }, { -4651, 10, -4 }, { -15423, 10, -4 }, { -40545, 10, -4 }, { -40799, 10, -4 }, { -52668, 10, -4 }, { -52997, 10, -4 }, { -64565, 10, -4 }, { 53659, 10, -4 }, { 30905, 10, -4 }, { 37211, 10, -4 }, { 21251, 10, -4 }, { 22235, 10, -4 }, { 29318, 10, -4 }, { 38946, 10, -4 }, { -5681, 10, -4 }, { -575, 10, -3 }, { -28801, 10, -4 }, { -32013, 10, -4 }, { -53452, 10, -4 }, { -74333, 10, -4 } }, y { { -22967, 10, -4 }, { 6654, 10, -4 }, { -4488, 10, -4 }, { -2506, 10, -3 }, { 17298, 10, -4 }, { 11637, 10, -4 }, { -5869, 10, -4 }, { 353, 10, -4 }, { -4818, 10, -4 }, { -852, 10, -4 }, { -1078, 10, -4 }, { 6465, 10, -4 }, { -12892, 10, -4 }, { -4962, 10, -4 }, { -4214, 10, -4 }, { 1061, 10, -3 }, { -10889, 10, -4 }, { -262, 10, -4 }, { 924, 10, -4 }, { 14825, 10, -4 }, { -5784, 10, -4 }, { 21498, 10, -4 }, { 1387, 10, -3 }, { 9606, 10, -4 }, { -15878, 10, -4 }, { -1338, 10, -4 }, { -936, 10, -4 }, { -10147, 10, -4 }, { 5081, 10, -4 }, { -9813, 10, -4 }, { -16875, 10, -4 }, { -17202, 10, -4 }, { -16024, 10, -4 }, { 21115, 10, -4 }, { 32328, 10, -4 }, { 18593, 10, -4 } }, z { { 397, 10, -4 }, { 1193, 10, -3 }, { 7, 10, -4 }, { 335, 10, -4 }, { 629, 10, -4 }, { -218, 10, -4 }, { 12, 10, -3 }, { 47, 10, -4 }, { -81, 10, -4 }, { -12535, 10, -4 }, { 11604, 10, -4 }, { -12237, 10, -4 }, { 116, 10, -4 }, { -25663, 10, -4 }, { 25309, 10, -4 }, { 488, 10, -4 }, { 172, 10, -4 }, { 23, 10, -4 }, { 31, 10, -4 }, { -178, 10, -4 }, { 136, 10, -4 }, { -274, 10, -4 }, { -157, 10, -4 }, { -21337, 10, -4 }, { -26438, 10, -4 }, { -34204, 10, -4 }, { -26682, 10, -4 }, { 25261, 10, -4 }, { 30703, 10, -4 }, { 30952, 10, -4 }, { 9292, 10, -4 }, { -8716, 10, -4 }, { 284, 10, -4 }, { -271, 10, -4 }, { -436, 10, -4 }, { -225, 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 "01FBB0C700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 634627, 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 { 35523, 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 18259989254459288793", "10688039 33 14706922939037272118", "10693767 8 14045199428789136028", "10912923 1 17749106686607759555", "11724838 91 17530685445690151418", "12236239 1 18040150725425143690", "12596602 18 17822007601616296057", "12616971 3 16732707147123101271", "12633257 1 15357699738476262370", "12730499 353 17275108357797854086", "13533116 47 16298662777005464602", "13685833 64 8142087559394781956", "14341114 328 17821725039706832578", "14528608 73 18272650138751785325", "15183329 4 12535631565834922689", "15475509 35 8213879024891795156", "15788980 27 13045947910682951923", "17844677 252 15985108487971879993", "19377110 9 17676209074349901003", "20511986 3 17821998801497175303", "21033648 29 17704060803234781179", "21150785 3 17632853136365356085", "21315763 178 17603580829102485545", "22061861 79 16272211855983421789", "221357 26 16128658535460683152", "22224240 67 15791726452067787544", "22289505 5 17418374671399553432", "2303208 19 17632585967608450463", "23559900 14 18123185702127471003", "239999 70 17917713491765359798", "29717793 49 12319738081181014304", "300161 21 18113616768668574135", "3472631 163 18339082691817006820", "34797466 226 17989212551213598205", "4073 2 18259990383382027739", "4325135 7 18333168375662959303", "4340502 62 16298389058560381290", "465052 167 8862937299327774520", "5104073 3 18261678056716262171", "53794403 172 18196369445238620624", "59682541 52 16343707590915762044", "8988823 20 15357699690714735526", "960060 61 13686291387707739898" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43589, 10, -2 }, { 1794, 10, -2 }, { 192, 10, -2 }, { 146, 10, -2 }, { 1119, 10, -2 }, { 29, 10, -2 }, { -2, 10, -2 }, { -667, 10, -2 }, { -1, 10, -2 }, { 192, 10, -2 }, { 1, 10, -2 }, { -306, 10, -2 }, { 2, 10, -1 }, { -3, 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 { 915683, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 246, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 113, 253, 115, 197, 58, 51, 114, 216, 39, 211, 130, 65, 208, 61, 46, 87, 118, 85, 191, 176, 95, 97, 167, 174, 38, 231, 159, 198, 244, 162, 69, 43, 40, 161, 104, 182, 47, 224, 250, 243, 22, 81, 32, 89, 25, 24, 173, 54, 247, 252, 72, 249, 219, 80, 66, 165, 200, 111, 194, 204, 44, 189, 62, 88, 56, 23, 67, 59, 125, 169, 146, 140, 233, 92, 145, 29, 254, 122, 64, 150, 105, 222, 207, 139, 86, 10, 251, 238, 49, 199, 13, 228, 63, 101, 93, 90, 1, 152, 221, 205, 124, 220, 138, 74, 18, 103, 120, 180, 71, 128, 134, 242, 50, 239, 246, 73, 28, 175, 193, 196, 184, 76, 235, 209, 166, 45, 4, 75, 164, 171, 57, 153, 12, 172, 223, 135, 26, 36, 185, 78, 183, 30, 129, 123, 234, 168, 112, 98, 225, 236, 55, 14, 245, 100, 187, 149, 102, 158, 42, 255, 186, 212, 133, 229, 195, 148, 8, 119, 137, 144, 142, 202, 127, 206, 160, 116, 34, 201, 31, 108, 141, 37, 170, 218, 217, 155, 143, 9, 70, 157, 132, 190, 177, 35, 154, 96, 48, 53, 151, 21, 41, 107, 20, 121, 178, 68, 6, 82, 11, 77, 227, 215, 163, 79, 83, 230, 52, 232, 91, 84, 248, 19, 188, 131, 5, 110, 210, 126, 181, 17, 213, 15, 60, 240, 179, 192, 241, 3, 109, 226, 94, 237, 33, 214, 156, 203, 136, 16, 7, 106, 117, 27, 147, 99 } } } } }, 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 -0.18", "10 -0.14", "11 -0.06", "12 -0.14", "13 0.71", "14 0.14", "15 0.14", "16 0.71", "17 0.34", "18 0.57", "19 0.12", "2 -0.23", "20 -0.15", "21 0.49", "22 -0.15", "23 0.16", "24 0.15", "3 -0.43", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.55", "8 -0.62", "9 0.01" } }, { 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 { 6, 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "6 2 9 10 11 12 16 rings", "6 8 19 20 21 22 23 rings" } } }, count { heavy-atom 23, 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 10 } } }