PC-Compounds ::= { { id { id cid 49786678 }, 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 }, element { 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, c, c, 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, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 25, 31, 24, 28, 8, 9, 11, 9, 15, 12, 28, 37, 24, 29, 30, 13, 15, 12, 11, 14, 16, 32, 14, 17, 18, 33, 34, 20, 21, 19, 35, 22, 36, 23, 24, 25, 38, 26, 39, 23, 40, 41, 27, 27, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 2, 10, -1 }, { 50322, 10, -4 }, { -57828, 10, -4 }, { -7319, 10, -4 }, { -15186, 10, -4 }, { -41962, 10, -4 }, { 4266, 10, -3 }, { 3377, 10, -4 }, { -18431, 10, -4 }, { -19439, 10, -4 }, { -773, 10, -3 }, { -3086, 10, -3 }, { 16912, 10, -4 }, { -31356, 10, -4 }, { -1714, 10, -4 }, { -19793, 10, -4 }, { 23609, 10, -4 }, { 23293, 10, -4 }, { 36689, 10, -4 }, { -859, 10, -3 }, { -31333, 10, -4 }, { 36372, 10, -4 }, { 4307, 10, -3 }, { 43677, 10, -4 }, { -8928, 10, -4 }, { -31672, 10, -4 }, { -20469, 10, -4 }, { -54503, 10, -4 }, { 34689, 10, -4 }, { 49483, 10, -4 }, { 958, 10, -4 }, { 1555, 10, -4 }, { -40134, 10, -4 }, { 3604, 10, -4 }, { 18757, 10, -4 }, { 18223, 10, -4 }, { -40882, 10, -4 }, { 481, 10, -4 }, { -40169, 10, -4 }, { 4134, 10, -3 }, { 53257, 10, -4 }, { -40642, 10, -4 }, { -21415, 10, -4 }, { -61838, 10, -4 }, { 41357, 10, -4 }, { 2943, 10, -3 }, { 27286, 10, -4 }, { 42026, 10, -4 }, { 55232, 10, -4 }, { 56267, 10, -4 }, { -576, 10, -4 }, { -6705, 10, -4 }, { 10544, 10, -4 } }, y { { 46108, 10, -4 }, { -5347, 10, -4 }, { -9072, 10, -4 }, { -17945, 10, -4 }, { -38501, 10, -4 }, { -26282, 10, -4 }, { 13372, 10, -4 }, { -26468, 10, -4 }, { -2575, 10, -3 }, { 2442, 10, -4 }, { -4111, 10, -4 }, { -18926, 10, -4 }, { -22452, 10, -4 }, { -5531, 10, -4 }, { -39001, 10, -4 }, { 17091, 10, -4 }, { -13573, 10, -4 }, { -2747, 10, -3 }, { -9709, 10, -4 }, { 24766, 10, -4 }, { 23263, 10, -4 }, { -23606, 10, -4 }, { -14725, 10, -4 }, { -438, 10, -4 }, { 38614, 10, -4 }, { 3711, 10, -3 }, { 44786, 10, -4 }, { -20838, 10, -4 }, { 18723, 10, -4 }, { 23261, 10, -4 }, { 60209, 10, -4 }, { 748, 10, -4 }, { 534, 10, -4 }, { -48411, 10, -4 }, { -9678, 10, -4 }, { -34381, 10, -4 }, { -36346, 10, -4 }, { 20358, 10, -4 }, { 1761, 10, -3 }, { -27504, 10, -4 }, { -11775, 10, -4 }, { 41904, 10, -4 }, { 55483, 10, -4 }, { -28744, 10, -4 }, { 24223, 10, -4 }, { 11145, 10, -4 }, { 25639, 10, -4 }, { 29893, 10, -4 }, { 18455, 10, -4 }, { 29056, 10, -4 }, { 62737, 10, -4 }, { 64595, 10, -4 }, { 64588, 10, -4 } }, z { { 1906, 10, -4 }, { 18444, 10, -4 }, { 7554, 10, -4 }, { -952, 10, -4 }, { 2927, 10, -4 }, { 6564, 10, -4 }, { 6727, 10, -4 }, { -1997, 10, -4 }, { 2058, 10, -4 }, { -102, 10, -3 }, { -2489, 10, -4 }, { 361, 10, -3 }, { -5029, 10, -4 }, { 2147, 10, -4 }, { 431, 10, -4 }, { -2754, 10, -4 }, { 3388, 10, -4 }, { -16374, 10, -4 }, { 462, 10, -4 }, { 433, 10, -4 }, { -7579, 10, -4 }, { -19299, 10, -4 }, { -10882, 10, -4 }, { 9221, 10, -4 }, { -1207, 10, -4 }, { -9218, 10, -4 }, { -603, 10, -3 }, { 8298, 10, -4 }, { -429, 10, -3 }, { 14956, 10, -4 }, { -7, 10, -4 }, { -52, 10, -2 }, { 3492, 10, -4 }, { 528, 10, -4 }, { 12319, 10, -4 }, { -23066, 10, -4 }, { 7532, 10, -4 }, { 4492, 10, -4 }, { -10408, 10, -4 }, { -28136, 10, -4 }, { -13265, 10, -4 }, { -13031, 10, -4 }, { -7554, 10, -4 }, { 10605, 10, -4 }, { -11002, 10, -4 }, { -10089, 10, -4 }, { -15, 10, -3 }, { 1943, 10, -3 }, { 22911, 10, -4 }, { 8631, 10, -4 }, { -10553, 10, -4 }, { 6474, 10, -4 }, { 2966, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7AF3600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1108159, 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 { 45786, 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 { "10006869 2 18264480681991593203", "10670039 82 18336000709279448774", "10940486 97 15957522132379998765", "1100329 8 17977387462354255915", "12107698 1 18260264166504321202", "12788726 201 18187378643946761450", "13140716 1 18337671893406382545", "13402501 40 18342458183544516858", "13561361 72 18409449146122961168", "13965767 371 17463403920031781422", "14117953 113 18268433614796826868", "14725015 67 18409719656248606082", "15081414 286 18268444579911721155", "15320467 1 18193837278491394252", "15840311 113 17773623571668390099", "15961568 22 18267588090597491118", "19611394 137 17610916955646852066", "23559900 14 17691680091658440359", "24771293 8 18199751504640422235", "469060 322 18338532858503635003", "474144 1 17679588015400984532", "508706 21 18267299842277915708", "57307002 19 18268694164582121137", "6004065 56 18268424827895437615", "6371009 1 17325752696164147349", "653340 110 18338237068158157425", "7399639 24 18272649052204849886", "7808743 9 18045519529593567982", "9777508 108 18121786027998265065", "9981440 41 18047741612217256835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60043, 10, -2 }, { 996, 10, -2 }, { 76, 10, -1 }, { 12, 10, -1 }, { 316, 10, -2 }, { 897, 10, -2 }, { -1, 10, -1 }, { -186, 10, -2 }, { 228, 10, -2 }, { -509, 10, -2 }, { -33, 10, -2 }, { 143, 10, -2 }, { -2, 10, -1 }, { 355, 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 { 132249, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3243, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 37, 22, 40, 17, 42, 53, 15, 51, 38, 47, 48, 31, 30, 35, 36, 26, 25, 34, 32, 50, 27, 11, 20, 46, 9, 43, 52, 19, 49, 13, 45, 18, 44, 28, 24, 33, 23, 4, 3, 41, 14, 39, 21, 16, 8, 29, 10, 12, 7, 6, 5, 1 } } } } }, 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 -0.36", "10 -0.03", "11 -0.18", "12 0.15", "13 0.05", "14 -0.15", "15 0.08", "16 0.03", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.54", "25 0.08", "26 -0.15", "27 -0.15", "28 0.57", "29 0.3", "3 -0.57", "30 0.3", "31 0.28", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.06", "5 -0.57", "6 -0.54", "7 -0.66", "8 -0.2", "9 0.14" } }, { 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 { 7, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "3 4 5 9 cation", "5 4 5 8 9 15 rings", "6 13 17 18 19 22 23 rings", "6 16 20 21 25 26 27 rings", "6 4 9 10 11 12 14 rings" } } }, count { heavy-atom 31, 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 } } }