PC-Compounds ::= { { id { id cid 60062486 }, 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 }, element { s, o, o, o, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 22, 23, 24, 24, 25, 25, 25, 27, 27, 27, 28, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 26, 32, 16, 28, 20, 30, 21, 31, 22, 23, 29, 9, 22, 39, 10, 12, 34, 11, 35, 36, 13, 37, 38, 15, 18, 14, 17, 15, 16, 19, 20, 21, 40, 23, 41, 24, 42, 21, 25, 26, 26, 43, 27, 44, 45, 29, 46, 47, 48, 49, 50, 33, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 12, below 34, parity clockwise, 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 }, conformers { { x { { 62952, 10, -4 }, { 5695, 10, -4 }, { -16241, 10, -4 }, { -27792, 10, -4 }, { -16698, 10, -4 }, { 38607, 10, -4 }, { -51206, 10, -4 }, { -6684, 10, -4 }, { 553, 10, -3 }, { 358, 10, -3 }, { 548, 10, -3 }, { 16975, 10, -4 }, { -152, 10, -4 }, { 5837, 10, -4 }, { 17756, 10, -4 }, { 328, 10, -4 }, { -11454, 10, -4 }, { 25109, 10, -4 }, { 29082, 10, -4 }, { -1092, 10, -3 }, { -16785, 10, -4 }, { -16795, 10, -4 }, { 36637, 10, -4 }, { 42485, 10, -4 }, { -28324, 10, -4 }, { 46206, 10, -4 }, { -39752, 10, -4 }, { 529, 10, -4 }, { -51405, 10, -4 }, { -11302, 10, -4 }, { -40511, 10, -4 }, { 66669, 10, -4 }, { -63437, 10, -4 }, { 743, 10, -3 }, { -6439, 10, -4 }, { 10603, 10, -4 }, { 956, 10, -4 }, { 16155, 10, -4 }, { -798, 10, -3 }, { -16162, 10, -4 }, { 23086, 10, -4 }, { 28774, 10, -4 }, { 50156, 10, -4 }, { -32024, 10, -4 }, { -24414, 10, -4 }, { -36133, 10, -4 }, { -4356, 10, -3 }, { -10234, 10, -4 }, { 2546, 10, -4 }, { 5523, 10, -4 }, { -16456, 10, -4 }, { -13334, 10, -4 }, { -557, 10, -4 }, { -4826, 10, -3 }, { -41567, 10, -4 }, { -41837, 10, -4 }, { 77122, 10, -4 }, { 65142, 10, -4 }, { 60341, 10, -4 }, { -60553, 10, -4 }, { -67501, 10, -4 }, { -71129, 10, -4 } }, y { { -9753, 10, -4 }, { 19529, 10, -4 }, { 35424, 10, -4 }, { 37258, 10, -4 }, { -336, 10, -2 }, { -24081, 10, -4 }, { -19932, 10, -4 }, { -15023, 10, -4 }, { -15179, 10, -4 }, { -8787, 10, -4 }, { 6378, 10, -4 }, { -9867, 10, -4 }, { 14272, 10, -4 }, { 13384, 10, -4 }, { 4653, 10, -4 }, { 20503, 10, -4 }, { 22357, 10, -4 }, { -1892, 10, -3 }, { 11383, 10, -4 }, { 28526, 10, -4 }, { 29463, 10, -4 }, { -2432, 10, -3 }, { -16494, 10, -4 }, { 6269, 10, -4 }, { -21682, 10, -4 }, { -5718, 10, -4 }, { -31683, 10, -4 }, { 9281, 10, -4 }, { -28871, 10, -4 }, { 48609, 10, -4 }, { 31073, 10, -4 }, { -16641, 10, -4 }, { -37811, 10, -4 }, { -25802, 10, -4 }, { -1133, 10, -3 }, { -13519, 10, -4 }, { 9661, 10, -4 }, { 8732, 10, -4 }, { -7747, 10, -4 }, { 23093, 10, -4 }, { -29527, 10, -4 }, { 22255, 10, -4 }, { 13649, 10, -4 }, { -11514, 10, -4 }, { -21939, 10, -4 }, { -41819, 10, -4 }, { -31475, 10, -4 }, { 10563, 10, -4 }, { -618, 10, -4 }, { 1001, 10, -3 }, { 52763, 10, -4 }, { 55005, 10, -4 }, { 48401, 10, -4 }, { 38569, 10, -4 }, { 27368, 10, -4 }, { 22862, 10, -4 }, { -19836, 10, -4 }, { -9143, 10, -4 }, { -25322, 10, -4 }, { -48184, 10, -4 }, { -36777, 10, -4 }, { -34927, 10, -4 } }, z { { 8839, 10, -4 }, { 18915, 10, -4 }, { 14982, 10, -4 }, { -10067, 10, -4 }, { -15245, 10, -4 }, { 19538, 10, -4 }, { 18715, 10, -4 }, { -5547, 10, -4 }, { -13338, 10, -4 }, { -27273, 10, -4 }, { -28631, 10, -4 }, { -4696, 10, -4 }, { -17112, 10, -4 }, { -4374, 10, -4 }, { -2447, 10, -4 }, { 6391, 10, -4 }, { -18869, 10, -4 }, { 1063, 10, -4 }, { 384, 10, -4 }, { 4488, 10, -4 }, { -8114, 10, -4 }, { -7205, 10, -4 }, { 10076, 10, -4 }, { 1845, 10, -4 }, { 2354, 10, -4 }, { 6491, 10, -4 }, { 919, 10, -4 }, { 27356, 10, -4 }, { 1027, 10, -3 }, { 1722, 10, -3 }, { -8243, 10, -4 }, { -7417, 10, -4 }, { 8728, 10, -4 }, { -15456, 10, -4 }, { -30989, 10, -4 }, { -34269, 10, -4 }, { -38077, 10, -4 }, { -29671, 10, -4 }, { 1419, 10, -4 }, { -28645, 10, -4 }, { -348, 10, -4 }, { 1266, 10, -4 }, { -497, 10, -4 }, { 527, 10, -4 }, { 12602, 10, -4 }, { 2987, 10, -4 }, { -9358, 10, -4 }, { 28882, 10, -4 }, { 23157, 10, -4 }, { 37057, 10, -4 }, { 25923, 10, -4 }, { 8574, 10, -4 }, { 19293, 10, -4 }, { -10066, 10, -4 }, { 2003, 10, -4 }, { -1536, 10, -3 }, { -7682, 10, -4 }, { -15231, 10, -4 }, { -9467, 10, -4 }, { 10595, 10, -4 }, { -1362, 10, -4 }, { 15946, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03947B1600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1330898, 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 { 5585, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10190108 129 18261690198557717818", "10688039 33 18261392312367816311", "10764073 3 17417824940775051674", "12156800 1 18192739798076746791", "12422481 6 18202010949005232019", "12788726 201 18410299146484944374", "14068700 675 18114465651442735810", "14400156 96 17697871828681988467", "14787075 74 17913463784666414125", "14955137 171 18194692676868061686", "15475509 84 18336542811034411591", "17980427 23 17272571891767844143", "17980427 26 17191496223280066404", "20600515 1 17844546580505228807", "20721686 124 16961803326938092221", "21133410 90 17775281716939122257", "22121540 332 14978304360344833672", "345986 75 18261376871686659482", "3552219 110 18261120720501140140", "4058900 60 17691404105855298884", "4340502 62 17980753849126301221", "4409770 3 18339633460910652855", "469060 322 16950840311266943014", "58260988 114 18114736028630291650" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64278, 10, -2 }, { 1089, 10, -2 }, { 58, 10, -1 }, { 233, 10, -2 }, { 417, 10, -2 }, { 325, 10, -2 }, { -36, 10, -2 }, { -1357, 10, -2 }, { 454, 10, -2 }, { -957, 10, -2 }, { 158, 10, -2 }, { -35, 10, -2 }, { 67, 10, -2 }, { 111, 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 { 1344513, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3648, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 43, 31, 34, 48, 42, 47, 29, 19, 46, 14, 40, 36, 21, 49, 10, 28, 5, 33, 32, 25, 12, 38, 6, 20, 9, 50, 17, 44, 51, 45, 13, 35, 4, 37, 3, 39, 15, 41, 8, 26, 27, 16, 11, 30, 24, 18, 23, 22, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.33", "11 0.14", "12 -0.14", "13 -0.14", "14 0.03", "15 -0.03", "16 0.08", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 0.57", "23 0.54", "24 -0.15", "25 0.06", "26 0.12", "27 0.06", "28 0.28", "29 0.45", "3 -0.36", "30 0.28", "31 0.28", "32 0.23", "33 0.06", "39 0.37", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.73", "9 0.44" } }, { 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 { 96, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 32 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "6 13 14 16 17 20 21 rings", "7 12 15 18 19 23 24 26 rings", "7 9 10 11 12 13 14 15 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }