PC-Compounds ::= { { id { id cid 69233598 }, 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 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 9, 14, 7, 15, 27, 15, 7, 8, 10, 7, 13, 16, 17, 9, 18, 11, 12, 19, 12, 20, 21, 22, 23, 24, 15, 25, 26 }, order { single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, 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 }, conformers { { x { { 19218, 10, -4 }, { -28168, 10, -4 }, { 52476, 10, -4 }, { 40311, 10, -4 }, { -16695, 10, -4 }, { -42326, 10, -4 }, { -2872, 10, -3 }, { -4356, 10, -4 }, { 7177, 10, -4 }, { -17501, 10, -4 }, { 637, 10, -3 }, { -5969, 10, -4 }, { -53924, 10, -4 }, { 30753, 10, -4 }, { 41353, 10, -4 }, { -41806, 10, -4 }, { -44279, 10, -4 }, { -3523, 10, -4 }, { -26875, 10, -4 }, { 1506, 10, -3 }, { -6605, 10, -4 }, { -54878, 10, -4 }, { -52473, 10, -4 }, { -6332, 10, -3 }, { 34686, 10, -4 }, { 28505, 10, -4 }, { 5957, 10, -3 } }, y { { 22, 10, -2 }, { 18731, 10, -4 }, { 37, 10, -3 }, { 18276, 10, -4 }, { -1773, 10, -4 }, { -224, 10, -4 }, { 6378, 10, -4 }, { 4198, 10, -4 }, { -3621, 10, -4 }, { -15566, 10, -4 }, { -17414, 10, -4 }, { -23385, 10, -4 }, { 961, 10, -3 }, { -4053, 10, -4 }, { 6272, 10, -4 }, { -5187, 10, -4 }, { -7671, 10, -4 }, { 14931, 10, -4 }, { -20646, 10, -4 }, { -2389, 10, -3 }, { -34132, 10, -4 }, { 14758, 10, -4 }, { 17211, 10, -4 }, { 4386, 10, -4 }, { -11349, 10, -4 }, { -8732, 10, -4 }, { 6894, 10, -4 } }, z { { 6273, 10, -4 }, { 1521, 10, -4 }, { -7054, 10, -4 }, { 29, 10, -4 }, { 511, 10, -4 }, { -3023, 10, -4 }, { -173, 10, -4 }, { 3092, 10, -4 }, { 3749, 10, -4 }, { -1415, 10, -4 }, { 1824, 10, -4 }, { -761, 10, -4 }, { -324, 10, -3 }, { 665, 10, -4 }, { -1998, 10, -4 }, { -12775, 10, -4 }, { 477, 10, -3 }, { 462, 10, -3 }, { -3441, 10, -4 }, { 252, 10, -3 }, { -2201, 10, -4 }, { 6377, 10, -4 }, { -10986, 10, -4 }, { -5281, 10, -4 }, { 7819, 10, -4 }, { -9001, 10, -4 }, { -8885, 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 "04206BBE00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 373186, 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 { 35584, 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 { "10014705 185 18337952406384388856", "10608611 8 18198340848338343336", "10922049 32 18410858758774165755", "11796584 16 13326850028977268829", "12173636 292 18411132575924076940", "12251169 10 11818998491422251626", "12346645 44 18409446951647640027", "12644460 14 18115026286224155890", "13380535 76 18411135814398541803", "14123255 52 18408037407552342608", "1420 369 10015590514497102748", "14252887 29 11314305006025926504", "14897335 6 18410008827717078794", "14911166 2 18202282506749150376", "14943859 89 18410293626871720203", "17834072 32 18409450318633240997", "17834072 8 18341057346117944982", "18186145 218 17632290185784011890", "187816 3 17775287157565108385", "200 152 11383834857022173224", "204376 136 18408323281008340995", "20602899 9 16343705456132893591", "20645477 56 18339077194016086200", "20645477 70 16773526490808535174", "20871999 31 18199180865999169871", "21524375 3 18408602539338828282", "22218785 32 18202565072848209294", "23402539 116 18343014510652774781", "23402655 69 18200867380098513301", "23557571 272 18269566103041206566", "23559900 14 18202002162335308240", "26918003 58 11743835867551504397", "2748010 2 17909532201926642347", "293599 30 18410292506169956021", "3071541 37 18338233752312003827", "366044 4 18410291410937744211", "3759504 43 18186519934061093075", "449060 62 18339358566034797067", "474 4 17603873325102395444", "474229 33 18409449215544161707", "4990 188 17704072880334715999", "81539 233 18188203200542876339", "83771 10 10015862085163015275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28522, 10, -2 }, { 985, 10, -2 }, { 189, 10, -2 }, { 68, 10, -2 }, { 249, 10, -2 }, { 6, 10, -1 }, { 1, 10, -2 }, { -55, 10, -1 }, { 204, 10, -2 }, { -25, 10, -2 }, { 1, 10, -2 }, { 1, 10, -1 }, { 1, 10, -2 }, { -7, 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 { 586553, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 164, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 95, 170, 145, 20, 213, 46, 16, 211, 17, 208, 162, 58, 65, 56, 63, 141, 198, 69, 61, 128, 53, 68, 94, 167, 176, 210, 19, 111, 187, 155, 196, 179, 41, 168, 125, 36, 189, 96, 18, 79, 38, 158, 57, 182, 140, 48, 6, 87, 200, 206, 13, 178, 166, 47, 62, 109, 204, 84, 5, 130, 35, 199, 9, 110, 99, 25, 89, 150, 148, 10, 76, 104, 123, 52, 2, 122, 97, 174, 85, 146, 161, 43, 212, 82, 175, 39, 14, 143, 4, 30, 188, 75, 105, 55, 172, 152, 54, 165, 71, 44, 120, 28, 40, 121, 192, 142, 201, 101, 191, 33, 50, 103, 60, 42, 59, 31, 195, 22, 32, 180, 203, 34, 100, 51, 1, 154, 171, 185, 124, 98, 15, 156, 138, 136, 74, 183, 23, 8, 83, 202, 66, 27, 190, 147, 132, 173, 197, 133, 129, 7, 115, 21, 214, 164, 107, 127, 29, 149, 11, 64, 114, 205, 160, 134, 194, 116, 86, 184, 157, 106, 108, 92, 90, 72, 67, 88, 159, 73, 118, 186, 181, 45, 117, 207, 139, 102, 177, 169, 77, 24, 137, 119, 91, 78, 12, 81, 153, 113, 80, 131, 126, 26, 193, 70, 37, 209, 151, 135, 112, 93, 49, 144, 163 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "14 0.34", "15 0.66", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "27 0.5", "3 -0.65", "4 -0.57", "5 0.09", "6 0.06", "7 0.42", "8 -0.15", "9 0.08" } }, { 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 { 5, 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 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 15 anion", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 15, 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 2 } } }