PC-Compounds ::= { { id { id cid 17460774 }, 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 }, element { 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 11, 22, 7, 8, 11, 10, 12, 22, 26, 47, 28, 30, 9, 31, 32, 12, 16, 14, 33, 34, 11, 13, 17, 15, 35, 36, 20, 21, 22, 37, 38, 18, 39, 19, 40, 19, 41, 42, 23, 43, 24, 44, 25, 45, 25, 46, 48, 27, 28, 29, 49, 50, 30, 51, 52 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, double, 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 }, conformers { { x { { 532, 10, -3 }, { -42052, 10, -4 }, { 21615, 10, -4 }, { 688, 10, -4 }, { -4438, 10, -3 }, { -7881, 10, -3 }, { 32399, 10, -4 }, { 24268, 10, -4 }, { 33745, 10, -4 }, { -1739, 10, -4 }, { 8824, 10, -4 }, { 13681, 10, -4 }, { -15664, 10, -4 }, { 44707, 10, -4 }, { -23347, 10, -4 }, { 37041, 10, -4 }, { 15997, 10, -4 }, { 39222, 10, -4 }, { 28703, 10, -4 }, { 57672, 10, -4 }, { 41879, 10, -4 }, { -3765, 10, -3 }, { 67807, 10, -4 }, { 52016, 10, -4 }, { 64978, 10, -4 }, { -57778, 10, -4 }, { -63156, 10, -4 }, { -65947, 10, -4 }, { -76352, 10, -4 }, { -8369, 10, -3 }, { 30039, 10, -4 }, { 41823, 10, -4 }, { 35617, 10, -4 }, { 24227, 10, -4 }, { -20586, 10, -4 }, { -15385, 10, -4 }, { -23651, 10, -4 }, { -18365, 10, -4 }, { 45586, 10, -4 }, { 7836, 10, -4 }, { 49139, 10, -4 }, { 30373, 10, -4 }, { 6, 10, 0 }, { 31822, 10, -4 }, { 77902, 10, -4 }, { 49816, 10, -4 }, { -39225, 10, -4 }, { 7287, 10, -3 }, { -5717, 10, -3 }, { -62844, 10, -4 }, { -80754, 10, -4 }, { -94026, 10, -4 } }, y { { 5876, 10, -4 }, { -4446, 10, -4 }, { -8024, 10, -4 }, { -26857, 10, -4 }, { 3581, 10, -4 }, { 1128, 10, -3 }, { 1686, 10, -4 }, { -20762, 10, -4 }, { 10745, 10, -4 }, { -15298, 10, -4 }, { -4702, 10, -4 }, { -29864, 10, -4 }, { -11979, 10, -4 }, { 21011, 10, -4 }, { -564, 10, -3 }, { -24487, 10, -4 }, { -42492, 10, -4 }, { -37089, 10, -4 }, { -46097, 10, -4 }, { 18016, 10, -4 }, { 33494, 10, -4 }, { -2202, 10, -4 }, { 27503, 10, -4 }, { 42982, 10, -4 }, { 39985, 10, -4 }, { 8124, 10, -4 }, { 13731, 10, -4 }, { 7133, 10, -4 }, { 18114, 10, -4 }, { 16678, 10, -4 }, { 8014, 10, -4 }, { -317, 10, -3 }, { 4743, 10, -4 }, { 15866, 10, -4 }, { -21258, 10, -4 }, { -5447, 10, -4 }, { -12449, 10, -4 }, { 3562, 10, -4 }, { -1782, 10, -3 }, { -49616, 10, -4 }, { -39835, 10, -4 }, { -55899, 10, -4 }, { 8316, 10, -4 }, { 35936, 10, -4 }, { 25169, 10, -4 }, { 52699, 10, -4 }, { 4756, 10, -4 }, { 47371, 10, -4 }, { 1474, 10, -3 }, { 2963, 10, -4 }, { 22516, 10, -4 }, { 19939, 10, -4 } }, z { { -15408, 10, -4 }, { -16775, 10, -4 }, { -5992, 10, -4 }, { -328, 10, -3 }, { 5177, 10, -4 }, { -5982, 10, -4 }, { -7389, 10, -4 }, { -23, 10, -3 }, { 4827, 10, -4 }, { -8517, 10, -4 }, { -10319, 10, -4 }, { 97, 10, -3 }, { -13107, 10, -4 }, { 3361, 10, -4 }, { -1655, 10, -4 }, { 4264, 10, -4 }, { 6609, 10, -4 }, { 9863, 10, -4 }, { 11039, 10, -4 }, { 755, 10, -3 }, { -2184, 10, -4 }, { -5548, 10, -4 }, { 6194, 10, -4 }, { -3539, 10, -4 }, { 65, 10, -3 }, { 5515, 10, -4 }, { 17047, 10, -4 }, { -5632, 10, -4 }, { 17078, 10, -4 }, { 5412, 10, -4 }, { -16057, 10, -4 }, { -10128, 10, -4 }, { 13824, 10, -4 }, { 6772, 10, -4 }, { -16278, 10, -4 }, { -2189, 10, -3 }, { 6944, 10, -4 }, { 1638, 10, -4 }, { 3771, 10, -4 }, { 7579, 10, -4 }, { 13339, 10, -4 }, { 15401, 10, -4 }, { 11862, 10, -4 }, { -5502, 10, -4 }, { 9448, 10, -4 }, { -7862, 10, -4 }, { 13874, 10, -4 }, { -41, 10, -3 }, { 2606, 10, -3 }, { -15104, 10, -4 }, { 25951, 10, -4 }, { 4917, 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 "010A6E2600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 844444, 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 { 45703, 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 18201154360543276684", "10411042 1 17906168448324503962", "10675989 125 18412825807321369848", "10693767 8 9295290530103659260", "11297750 10 17679294166480731262", "1200032 147 18334858355226417792", "12047536 79 17605257511668903885", "12061779 8 17201671907717831809", "12677640 9 17906169908158723509", "13248334 5 18340208471370501590", "13533116 47 18189621549215570459", "13540713 4 17605820431245792591", "13540713 5 18199449091150082951", "13955234 65 18261672567379220970", "14251764 75 18340488957960447016", "14347424 109 18263363590877428267", "14400156 413 18264475222914483381", "14400156 96 18409161113448744389", "14415360 78 18050548931401745716", "14565420 104 18409730681455820410", "14790565 3 18191579955750440028", "14849402 71 18337391548433747994", "15131766 46 18341600560670878077", "15324884 4 17024569119476127935", "15475509 35 16516521084828468922", "15840311 113 18412831269897194085", "15890870 6 18338799030449371188", "16096371 109 18334294258036719456", "1979834 28 17895198804652894604", "20691028 202 18122904502197745172", "21130935 74 18261680282063494875", "21927370 108 17905317439272662050", "23522609 53 17846228709606663145", "23523787 8 15482396442899019324", "23845131 108 18334296517348305322", "3178227 256 18261388919918880018", "3411729 13 18413108368354853862", "397830 11 18260275161810737059", "4058900 60 18338519754568931456", "4073 2 18336830883566426155", "4516262 110 18410284835290196909", "5104073 3 18333732425250061875", "5385378 56 18408602561135281732", "563151 74 18335708256091963715", "57634706 229 18120946263582649812", "58083652 198 18338794491470299025", "6058803 2 18199443589281464439", "6697151 62 17467042191361158423", "6698420 124 18267300023321117976", "9849439 229 18263650726415384996", "9896288 288 18048320243244774010" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58572, 10, -2 }, { 2174, 10, -2 }, { 605, 10, -2 }, { 13, 10, -1 }, { 426, 10, -1 }, { 27, 10, -1 }, { 3, 10, -2 }, { -2832, 10, -2 }, { 682, 10, -2 }, { -1493, 10, -2 }, { 185, 10, -2 }, { 145, 10, -2 }, { 7, 10, -2 }, { -237, 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 { 1269184, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3157, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 180, 130, 51, 50, 18, 207, 111, 100, 46, 47, 211, 156, 175, 68, 209, 126, 33, 163, 168, 26, 200, 132, 49, 152, 56, 199, 171, 29, 82, 198, 101, 23, 146, 174, 83, 40, 76, 61, 86, 192, 139, 137, 214, 54, 215, 24, 92, 6, 104, 105, 184, 129, 143, 85, 16, 158, 30, 121, 167, 113, 125, 11, 210, 63, 173, 89, 65, 160, 31, 138, 12, 102, 108, 43, 120, 182, 44, 22, 196, 149, 194, 81, 178, 176, 191, 188, 66, 84, 10, 115, 19, 159, 91, 71, 114, 74, 75, 142, 72, 41, 27, 204, 110, 21, 193, 39, 124, 35, 112, 28, 208, 60, 107, 52, 87, 190, 38, 164, 93, 141, 134, 67, 48, 187, 80, 157, 136, 8, 79, 78, 118, 7, 183, 69, 88, 20, 119, 55, 42, 150, 186, 90, 133, 58, 14, 166, 213, 169, 97, 123, 162, 62, 103, 195, 201, 17, 45, 189, 34, 116, 202, 154, 127, 73, 2, 212, 98, 3, 99, 144, 70, 117, 135, 96, 153, 109, 122, 95, 148, 177, 77, 53, 94, 5, 181, 106, 172, 147, 36, 205, 9, 179, 59, 140, 161, 64, 203, 155, 170, 4, 13, 57, 128, 32, 25, 185, 15, 145, 131, 151, 165, 197, 206 } } } } }, 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 0.39", "11 0.63", "12 0.18", "13 0.06", "14 -0.14", "15 0.06", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.57", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.12", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.48", "30 0.16", "39 0.15", "4 -0.63", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "6 -0.62", "7 0.3", "8 0.12", "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 { 8, 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 4 acceptor", "1 5 donor", "1 6 acceptor", "6 14 20 21 23 24 25 rings", "6 3 4 8 10 11 12 rings", "6 6 26 27 28 29 30 rings", "6 8 12 16 17 18 19 rings" } } }, count { heavy-atom 30, 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 4 } } }