PC-Compounds ::= { { id { id cid 69781970 }, 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, 63, 64, 65, 66 }, element { o, o, o, o, n, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 19, 23, 19, 27, 34, 28, 35, 10, 16, 18, 11, 17, 19, 18, 20, 18, 21, 21, 54, 55, 11, 12, 36, 13, 37, 14, 38, 39, 15, 40, 41, 15, 42, 43, 44, 45, 17, 46, 47, 48, 49, 22, 24, 22, 25, 26, 50, 51, 27, 52, 28, 53, 29, 30, 28, 31, 56, 32, 57, 33, 58, 33, 59, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, double, single, single, single, 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, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 11, bottom 12, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 13, bottom 10, below 37, parity counterclockwise, 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, 63, 64, 65, 66 }, conformers { { x { { -45895, 10, -4 }, { -4271, 10, -3 }, { 65301, 10, -4 }, { 73399, 10, -4 }, { 2478, 10, -4 }, { -25287, 10, -4 }, { 23109, 10, -4 }, { 18081, 10, -4 }, { 33934, 10, -4 }, { -1107, 10, -4 }, { -15575, 10, -4 }, { 8666, 10, -4 }, { -17082, 10, -4 }, { 7279, 10, -4 }, { -691, 10, -3 }, { -8261, 10, -4 }, { -20591, 10, -4 }, { 15153, 10, -4 }, { -3837, 10, -3 }, { 35323, 10, -4 }, { 3038, 10, -3 }, { 39544, 10, -4 }, { -59407, 10, -4 }, { 44222, 10, -4 }, { 52338, 10, -4 }, { -66154, 10, -4 }, { 56961, 10, -4 }, { 61026, 10, -4 }, { -65721, 10, -4 }, { -72858, 10, -4 }, { -71995, 10, -4 }, { -79131, 10, -4 }, { -787, 10, -2 }, { 73913, 10, -4 }, { 74647, 10, -4 }, { -688, 10, -4 }, { -18218, 10, -4 }, { 6564, 10, -4 }, { 19124, 10, -4 }, { -1607, 10, -3 }, { -27186, 10, -4 }, { 14259, 10, -4 }, { 10029, 10, -4 }, { -776, 10, -3 }, { -9149, 10, -4 }, { -5436, 10, -4 }, { -106, 10, -2 }, { -18375, 10, -4 }, { -28653, 10, -4 }, { -59485, 10, -4 }, { -64732, 10, -4 }, { 41205, 10, -4 }, { 55812, 10, -4 }, { 39609, 10, -4 }, { 2695, 10, -3 }, { -6051, 10, -3 }, { -73246, 10, -4 }, { -71654, 10, -4 }, { -84348, 10, -4 }, { -83583, 10, -4 }, { 68055, 10, -4 }, { 80606, 10, -4 }, { 79962, 10, -4 }, { 85094, 10, -4 }, { 71877, 10, -4 }, { 68403, 10, -4 } }, y { { -2355, 10, -4 }, { -23741, 10, -4 }, { 6304, 10, -4 }, { 19084, 10, -4 }, { -8407, 10, -4 }, { -12263, 10, -4 }, { -3632, 10, -4 }, { 3283, 10, -4 }, { 15103, 10, -4 }, { -1777, 10, -3 }, { -23128, 10, -4 }, { -29661, 10, -4 }, { -33708, 10, -4 }, { -39536, 10, -4 }, { -44962, 10, -4 }, { -2224, 10, -4 }, { -21, 10, -4 }, { -2646, 10, -4 }, { -13631, 10, -4 }, { 1911, 10, -4 }, { 8727, 10, -4 }, { 84, 10, -2 }, { -2886, 10, -4 }, { 138, 10, -3 }, { 1416, 10, -3 }, { 10182, 10, -4 }, { 7084, 10, -4 }, { 13482, 10, -4 }, { 20545, 10, -4 }, { 11965, 10, -4 }, { 32691, 10, -4 }, { 24111, 10, -4 }, { 34473, 10, -4 }, { -5044, 10, -4 }, { 32731, 10, -4 }, { -12127, 10, -4 }, { -28147, 10, -4 }, { -35008, 10, -4 }, { -26611, 10, -4 }, { -29152, 10, -4 }, { -37973, 10, -4 }, { -4786, 10, -3 }, { -34688, 10, -4 }, { -51736, 10, -4 }, { -50877, 10, -4 }, { 7583, 10, -4 }, { -8575, 10, -4 }, { 7116, 10, -4 }, { 426, 10, -3 }, { -4804, 10, -4 }, { -11106, 10, -4 }, { -3585, 10, -4 }, { 19137, 10, -4 }, { 23473, 10, -4 }, { 14768, 10, -4 }, { 19283, 10, -4 }, { 3974, 10, -4 }, { 40762, 10, -4 }, { 25502, 10, -4 }, { 43931, 10, -4 }, { -14274, 10, -4 }, { -5346, 10, -4 }, { -4196, 10, -4 }, { 35715, 10, -4 }, { 33949, 10, -4 }, { 39143, 10, -4 } }, z { { 3826, 10, -4 }, { 11322, 10, -4 }, { 23216, 10, -4 }, { -86, 10, -4 }, { -6291, 10, -4 }, { 1016, 10, -4 }, { 3498, 10, -4 }, { -19031, 10, -4 }, { -31784, 10, -4 }, { 4579, 10, -4 }, { 2923, 10, -4 }, { 5578, 10, -4 }, { -8181, 10, -4 }, { -5975, 10, -4 }, { -6859, 10, -4 }, { -14131, 10, -4 }, { -5452, 10, -4 }, { -7345, 10, -4 }, { 583, 10, -3 }, { 2557, 10, -4 }, { -19635, 10, -4 }, { -9161, 10, -4 }, { 8542, 10, -4 }, { 13257, 10, -4 }, { -10032, 10, -4 }, { 5561, 10, -4 }, { 1247, 10, -3 }, { 813, 10, -4 }, { 14888, 10, -4 }, { -6539, 10, -4 }, { 12115, 10, -4 }, { -9312, 10, -4 }, { 14, 10, -4 }, { 23919, 10, -4 }, { 3889, 10, -4 }, { 13999, 10, -4 }, { 1234, 10, -3 }, { 14943, 10, -4 }, { 6301, 10, -4 }, { -18086, 10, -4 }, { -7904, 10, -4 }, { -4517, 10, -4 }, { -15417, 10, -4 }, { -15431, 10, -4 }, { 2104, 10, -4 }, { -18156, 10, -4 }, { -22737, 10, -4 }, { 2578, 10, -4 }, { -11504, 10, -4 }, { 19344, 10, -4 }, { 3598, 10, -4 }, { 22469, 10, -4 }, { -19044, 10, -4 }, { -31358, 10, -4 }, { -39121, 10, -4 }, { 24341, 10, -4 }, { -13895, 10, -4 }, { 19374, 10, -4 }, { -18736, 10, -4 }, { -2147, 10, -4 }, { 24468, 10, -4 }, { 15264, 10, -4 }, { 32988, 10, -4 }, { 2654, 10, -4 }, { 14408, 10, -4 }, { -2413, 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 "0428C9D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1312106, 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 { 5086, 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 { "10883706 89 17168141192078391489", "11136131 41 18191584151923185771", "11297750 10 17464816766524841743", "11475781 23 18202291294194456453", "12422481 6 17676490527946922359", "12522641 68 17988921189048814151", "13248334 5 18052538777229297935", "13383668 40 18201154340450639838", "13673619 4 12829483757724174030", "14294032 229 18410008875251817927", "14394314 77 18113897221322398844", "14767858 380 12679463084163575333", "15238133 3 18336836389292357076", "15439362 3 18340773645589481183", "15803439 3 16630806608537079071", "16994733 274 17489581247590293845", "19302320 297 17968107425650956541", "19304671 126 17559129674927036861", "20554085 129 18130780153161775307", "20982279 24 14563346486886930504", "21033648 29 18341907298280655167", "21424621 283 18272371975194859817", "21781055 127 18339093583917288556", "21792965 68 18201441406799543008", "22033318 11 17748828514160446384", "23522609 53 17605008090132889724", "23559900 14 17844271686177902694", "23569914 2 16770949368391774712", "249057 25 17531817986334073191", "25269216 80 15841262685521302633", "2747138 104 11602816917241653966", "2748736 6 18408887318005382045", "3411729 13 18334859364406997779", "3918712 181 18342739594260995697", "393628 179 18060126644542941993", "4330586 98 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datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3633, 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, 86, 101, 98, 10, 80, 4, 128, 77, 114, 89, 19, 57, 122, 36, 112, 121, 52, 138, 87, 79, 133, 13, 129, 33, 127, 126, 20, 111, 62, 14, 132, 71, 47, 56, 54, 40, 107, 103, 65, 91, 95, 82, 96, 28, 41, 23, 137, 124, 135, 69, 78, 136, 49, 51, 72, 75, 53, 27, 115, 18, 110, 35, 123, 83, 30, 25, 55, 120, 16, 59, 131, 84, 73, 130, 32, 88, 24, 46, 58, 109, 106, 22, 74, 94, 70, 117, 63, 50, 34, 15, 67, 68, 29, 102, 66, 76, 90, 125, 119, 12, 42, 48, 11, 139, 60, 134, 3, 81, 113, 6, 116, 37, 92, 26, 104, 8, 85, 64, 39, 118, 97, 21, 31, 17, 100, 9, 2, 43, 93, 61, 7, 99, 44, 105, 5, 38, 108, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.43", "10 0.37", "11 0.3", "16 0.37", "17 0.3", "18 0.72", "19 0.78", "2 -0.57", "20 0.31", "21 0.41", "23 0.42", "24 -0.15", "25 -0.15", "26 -0.14", "27 0.08", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "35 0.28", "4 -0.36", "5 -0.84", "52 0.15", "53 0.15", "54 0.4", "55 0.4", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "7 -0.62", "8 -0.62", "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 { 86, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 9 donor", "4 5 7 8 18 cation", "6 10 11 12 13 14 15 rings", "6 20 22 24 25 27 28 rings", "6 26 29 30 31 32 33 rings", "6 5 6 10 11 16 17 rings", "6 7 8 18 20 21 22 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }