PC-Compounds ::= { { id { id cid 9933082 }, 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 }, element { o, o, o, o, o, o, n, n, n, n, 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 }, isotope { { aid 31, value 11 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32 }, aid2 { 17, 18, 23, 53, 24, 54, 31, 59, 32, 60, 13, 21, 35, 14, 22, 36, 25, 29, 47, 26, 30, 48, 12, 13, 17, 14, 18, 19, 20, 16, 17, 23, 18, 24, 20, 33, 34, 25, 37, 38, 26, 39, 40, 27, 28, 41, 42, 43, 44, 28, 45, 46, 31, 49, 50, 32, 51, 52, 55, 56, 57, 58 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, double, 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, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 26714, 10, -4 }, { -26717, 10, -4 }, { 27575, 10, -4 }, { -27582, 10, -4 }, { 93293, 10, -4 }, { -93289, 10, -4 }, { 28079, 10, -4 }, { -28079, 10, -4 }, { 57404, 10, -4 }, { -57402, 10, -4 }, { 6983, 10, -4 }, { -6982, 10, -4 }, { 13966, 10, -4 }, { -13963, 10, -4 }, { 6981, 10, -4 }, { -6984, 10, -4 }, { 14474, 10, -4 }, { -14475, 10, -4 }, { 6969, 10, -4 }, { -6964, 10, -4 }, { 35079, 10, -4 }, { -35077, 10, -4 }, { 13962, 10, -4 }, { -13967, 10, -4 }, { 50092, 10, -4 }, { -5009, 10, -3 }, { 6964, 10, -4 }, { -697, 10, -3 }, { 71779, 10, -4 }, { -71777, 10, -4 }, { 79347, 10, -4 }, { -79343, 10, -4 }, { 11819, 10, -4 }, { -11814, 10, -4 }, { 33356, 10, -4 }, { -33355, 10, -4 }, { 32414, 10, -4 }, { 3262, 10, -3 }, { -32398, 10, -4 }, { -32631, 10, -4 }, { 52681, 10, -4 }, { 52854, 10, -4 }, { -52666, 10, -4 }, { -52865, 10, -4 }, { 1222, 10, -3 }, { -12321, 10, -4 }, { 54758, 10, -4 }, { -54743, 10, -4 }, { 74842, 10, -4 }, { 74687, 10, -4 }, { -7485, 10, -3 }, { -74706, 10, -4 }, { 30333, 10, -4 }, { -31528, 10, -4 }, { 77225, 10, -4 }, { 76826, 10, -4 }, { -76799, 10, -4 }, { -77159, 10, -4 }, { 95159, 10, -4 }, { -97877, 10, -4 } }, y { { 17825, 10, -4 }, { 1782, 10, -3 }, { 43326, 10, -4 }, { 43322, 10, -4 }, { -38621, 10, -4 }, { -38626, 10, -4 }, { -8013, 10, -4 }, { -8013, 10, -4 }, { -30497, 10, -4 }, { -30499, 10, -4 }, { 4968, 10, -4 }, { 4966, 10, -4 }, { -7167, 10, -4 }, { -7169, 10, -4 }, { 30429, 10, -4 }, { 30428, 10, -4 }, { 17699, 10, -4 }, { 17697, 10, -4 }, { -19238, 10, -4 }, { -19238, 10, -4 }, { -20463, 10, -4 }, { -20464, 10, -4 }, { 42565, 10, -4 }, { 42563, 10, -4 }, { -17892, 10, -4 }, { -17894, 10, -4 }, { 54634, 10, -4 }, { 54632, 10, -4 }, { -28174, 10, -4 }, { -28177, 10, -4 }, { -41361, 10, -4 }, { -41364, 10, -4 }, { -28949, 10, -4 }, { -28949, 10, -4 }, { 625, 10, -4 }, { 625, 10, -4 }, { -26424, 10, -4 }, { -26227, 10, -4 }, { -2643, 10, -3 }, { -26225, 10, -4 }, { -12196, 10, -4 }, { -11744, 10, -4 }, { -12202, 10, -4 }, { -11743, 10, -4 }, { 64149, 10, -4 }, { 64093, 10, -4 }, { -36211, 10, -4 }, { -36216, 10, -4 }, { -22374, 10, -4 }, { -22291, 10, -4 }, { -22377, 10, -4 }, { -2231, 10, -3 }, { 52651, 10, -4 }, { 34476, 10, -4 }, { -47223, 10, -4 }, { -47435, 10, -4 }, { -47306, 10, -4 }, { -47243, 10, -4 }, { -3375, 10, -3 }, { -472, 10, -2 } }, z { { 118, 10, -4 }, { -134, 10, -4 }, { 161, 10, -4 }, { -141, 10, -4 }, { -309, 10, -4 }, { 368, 10, -4 }, { 117, 10, -4 }, { -142, 10, -4 }, { 223, 10, -4 }, { -213, 10, -4 }, { 12, 10, -4 }, { -48, 10, -4 }, { 38, 10, -4 }, { -85, 10, -4 }, { 33, 10, -4 }, { -32, 10, -4 }, { 55, 10, -4 }, { -72, 10, -4 }, { 1, 10, -4 }, { -61, 10, -4 }, { 156, 10, -4 }, { -176, 10, -4 }, { 78, 10, -4 }, { -57, 10, -4 }, { -92, 10, -4 }, { 96, 10, -4 }, { 53, 10, -4 }, { -15, 10, -4 }, { 96, 10, -4 }, { -64, 10, -4 }, { -13, 10, -4 }, { 52, 10, -4 }, { 33, 10, -4 }, { -103, 10, -4 }, { 176, 10, -4 }, { -215, 10, -4 }, { -8665, 10, -4 }, { 9165, 10, -4 }, { 8638, 10, -4 }, { -9191, 10, -4 }, { -9111, 10, -4 }, { 857, 10, -3 }, { 912, 10, -3 }, { -856, 10, -3 }, { 88, 10, -4 }, { -38, 10, -4 }, { -7797, 10, -4 }, { 7802, 10, -4 }, { 8891, 10, -4 }, { -87, 10, -2 }, { -8856, 10, -4 }, { 8736, 10, -4 }, { 182, 10, -4 }, { -196, 10, -4 }, { 8985, 10, -4 }, { -8771, 10, -4 }, { 8893, 10, -4 }, { -8927, 10, -4 }, { -8515, 10, -4 }, { 43, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0097911A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 942072, 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 { 96472, 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 { "10411042 1 18410856559640257287", "1100329 8 18337955571971049457", "11672396 167 18269268123614031727", "13140716 1 18411700941631376449", "13248334 5 18050286161043882336", "13692115 27 18187635891044636358", "13785724 45 18410853300055271203", "138480 1 14880032922783928580", "13911987 19 17540804002193497308", "14114211 68 17753623638829875381", "15483637 11 18409444818173299645", "15773216 30 18119533377960338868", "15876981 60 18190469268575036124", "16087824 20 18122624947656777029", "16992752 21 18338242570618555526", "19301679 30 18410001140369184738", "20771845 65 18271809063827865267", "21133410 32 16082523070372128314", "21927370 108 18410866434223985827", "22311459 1 18122624955180464524", "22899556 105 18337968856647177614", "23523766 6 18334859454094467390", "25242607 90 18341886415739394202", "255183 451 18342464776066264687", "44280117 145 18266742377800338198", "6700243 42 17843151154742647838", "70251023 43 18408603686316707739", "77188 2 18410856594079019613", "9981440 41 17255689594871289320" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60341, 10, -2 }, { 1856, 10, -2 }, { 953, 10, -2 }, { 59, 10, -2 }, { 1, 10, -2 }, { 1028, 10, -2 }, { 0, 10, 0 }, { -5152, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 5, 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 { 1284824, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3334, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 22, 14, 13, 15, 20, 21, 3, 19, 23, 9, 10, 7, 6, 8, 5, 18, 17, 16, 4, 11, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 -0.9", "11 0.09", "12 0.09", "13 0.1", "14 0.1", "15 0.09", "16 0.09", "17 0.4", "18 0.4", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.37", "22 0.37", "23 0.08", "24 0.08", "25 0.27", "26 0.27", "27 -0.15", "28 -0.15", "29 0.27", "3 -0.53", "30 0.27", "31 0.28", "32 0.28", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "4 -0.53", "45 0.15", "46 0.15", "47 0.36", "48 0.36", "5 -0.68", "53 0.45", "54 0.45", "59 0.4", "6 -0.68", "60 0.4", "7 -0.87", "8 -0.87", "9 -0.9" } }, { 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 { 12, 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 { "19", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "1 8 cation", "1 8 donor", "1 9 cation", "1 9 donor", "6 11 12 13 14 19 20 rings", "6 11 12 15 16 17 18 rings", "6 15 16 23 24 27 28 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers 90 } } }