PC-Compounds ::= { { id { id cid 70034417 }, 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, 67, 68, 69, 70, 71, 72, 73 }, element { cl, o, o, o, o, o, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 28, 29, 29, 30, 30, 30, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 38, 38, 38 }, aid2 { 27, 13, 15, 17, 28, 36, 25, 31, 38, 37, 73, 37, 12, 14, 17, 25, 30, 58, 12, 18, 19, 20, 39, 40, 17, 21, 41, 16, 23, 16, 22, 42, 24, 43, 44, 45, 46, 47, 48, 49, 50, 51, 25, 52, 53, 28, 29, 26, 54, 27, 55, 27, 56, 31, 32, 57, 34, 35, 59, 33, 33, 60, 61, 37, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, single, double, single, single, double, single, single, single, single, double, single, 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, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 2, top 17, bottom 21, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 16, bottom 22, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 10, top 34, bottom 35, below 59, parity any, 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, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 35847, 10, -4 }, { -295, 10, -4 }, { -3184, 10, -4 }, { -851, 10, -4 }, { -26288, 10, -4 }, { 8315, 10, -4 }, { -80164, 10, -4 }, { -60608, 10, -4 }, { 12171, 10, -4 }, { -42678, 10, -4 }, { 29466, 10, -4 }, { 17749, 10, -4 }, { -6538, 10, -4 }, { 18261, 10, -4 }, { 1392, 10, -3 }, { 18644, 10, -4 }, { 986, 10, -4 }, { 24275, 10, -4 }, { 40897, 10, -4 }, { 34825, 10, -4 }, { -20643, 10, -4 }, { 18746, 10, -4 }, { 24052, 10, -4 }, { 23953, 10, -4 }, { -29877, 10, -4 }, { 29492, 10, -4 }, { 29309, 10, -4 }, { 11104, 10, -4 }, { 30968, 10, -4 }, { -53531, 10, -4 }, { 15682, 10, -4 }, { 35546, 10, -4 }, { 27903, 10, -4 }, { -66816, 10, -4 }, { -5349, 10, -3 }, { -2185, 10, -4 }, { -68687, 10, -4 }, { 13726, 10, -4 }, { 9674, 10, -4 }, { 20542, 10, -4 }, { -7375, 10, -4 }, { 17996, 10, -4 }, { 15812, 10, -4 }, { 32136, 10, -4 }, { 21369, 10, -4 }, { 44295, 10, -4 }, { 49555, 10, -4 }, { 38152, 10, -4 }, { 42959, 10, -4 }, { 38692, 10, -4 }, { 26928, 10, -4 }, { -25142, 10, -4 }, { -20437, 10, -4 }, { 23989, 10, -4 }, { 24235, 10, -4 }, { 33657, 10, -4 }, { 37045, 10, -4 }, { -444, 10, -2 }, { -51744, 10, -4 }, { 45068, 10, -4 }, { 3209, 10, -3 }, { -7514, 10, -3 }, { -6751, 10, -3 }, { -54981, 10, -4 }, { -61448, 10, -4 }, { -43944, 10, -4 }, { -7865, 10, -4 }, { 7477, 10, -4 }, { -7838, 10, -4 }, { 6572, 10, -4 }, { 23137, 10, -4 }, { 14678, 10, -4 }, { -81172, 10, -4 } }, y { { 8464, 10, -4 }, { 2305, 10, -4 }, { -28944, 10, -4 }, { 26109, 10, -4 }, { 5725, 10, -4 }, { 51629, 10, -4 }, { -18463, 10, -4 }, { -14825, 10, -4 }, { -2611, 10, -3 }, { -411, 10, -4 }, { -40169, 10, -4 }, { -395, 10, -2 }, { -9907, 10, -4 }, { -17586, 10, -4 }, { 2656, 10, -4 }, { -3507, 10, -4 }, { -22404, 10, -4 }, { -35689, 10, -4 }, { -30781, 10, -4 }, { -54538, 10, -4 }, { -9418, 10, -4 }, { 168, 10, -2 }, { -23277, 10, -4 }, { 4377, 10, -4 }, { -519, 10, -4 }, { -15265, 10, -4 }, { -1452, 10, -4 }, { 27855, 10, -4 }, { 18633, 10, -4 }, { 726, 10, -3 }, { 40743, 10, -4 }, { 31521, 10, -4 }, { 42577, 10, -4 }, { 86, 10, -4 }, { 21389, 10, -4 }, { 3183, 10, -3 }, { -11635, 10, -4 }, { 6444, 10, -3 }, { -45953, 10, -4 }, { -44229, 10, -4 }, { -10522, 10, -4 }, { -3419, 10, -4 }, { -41802, 10, -4 }, { -36819, 10, -4 }, { -25143, 10, -4 }, { -32961, 10, -4 }, { -32095, 10, -4 }, { -20218, 10, -4 }, { -55192, 10, -4 }, { -58065, 10, -4 }, { -61446, 10, -4 }, { -19426, 10, -4 }, { -5673, 10, -4 }, { -33926, 10, -4 }, { 152, 10, -2 }, { -19967, 10, -4 }, { 10116, 10, -4 }, { -5442, 10, -4 }, { 8218, 10, -4 }, { 32937, 10, -4 }, { 52276, 10, -4 }, { 696, 10, -3 }, { -3492, 10, -4 }, { 21208, 10, -4 }, { 27456, 10, -4 }, { 26406, 10, -4 }, { 24844, 10, -4 }, { 33621, 10, -4 }, { 4117, 10, -3 }, { 71925, 10, -4 }, { 6627, 10, -3 }, { 65855, 10, -4 }, { -26109, 10, -4 } }, z { { -42041, 10, -4 }, { 6812, 10, -4 }, { 17736, 10, -4 }, { -1758, 10, -4 }, { -8847, 10, -4 }, { 3723, 10, -4 }, { -3759, 10, -4 }, { -14718, 10, -4 }, { 472, 10, -4 }, { 6443, 10, -4 }, { 12362, 10, -4 }, { 2315, 10, -4 }, { 3337, 10, -4 }, { -9379, 10, -4 }, { 5408, 10, -4 }, { -7723, 10, -4 }, { 8146, 10, -4 }, { 2615, 10, -3 }, { 8143, 10, -4 }, { 13533, 10, -4 }, { 9153, 10, -4 }, { 8302, 10, -4 }, { -20876, 10, -4 }, { -18103, 10, -4 }, { 1098, 10, -4 }, { -30901, 10, -4 }, { -29583, 10, -4 }, { 4569, 10, -4 }, { 14772, 10, -4 }, { 774, 10, -4 }, { 7305, 10, -4 }, { 17508, 10, -4 }, { 13773, 10, -4 }, { 3233, 10, -4 }, { 6562, 10, -4 }, { -14748, 10, -4 }, { -6086, 10, -4 }, { 6894, 10, -4 }, { 6061, 10, -4 }, { -7109, 10, -4 }, { -7592, 10, -4 }, { 1361, 10, -3 }, { 29459, 10, -4 }, { 3372, 10, -3 }, { 26334, 10, -4 }, { -2034, 10, -4 }, { 14749, 10, -4 }, { 8799, 10, -4 }, { 20845, 10, -4 }, { 3908, 10, -4 }, { 16693, 10, -4 }, { 9233, 10, -4 }, { 19465, 10, -4 }, { -2289, 10, -3 }, { -17255, 10, -4 }, { -39773, 10, -4 }, { 17712, 10, -4 }, { 15103, 10, -4 }, { -10011, 10, -4 }, { 22538, 10, -4 }, { 1622, 10, -3 }, { 1318, 10, -4 }, { 13568, 10, -4 }, { 17416, 10, -4 }, { 2119, 10, -4 }, { 463, 10, -3 }, { -20959, 10, -4 }, { -19589, 10, -4 }, { -14082, 10, -4 }, { 3331, 10, -4 }, { 1597, 10, -4 }, { 17714, 10, -4 }, { -982, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042CA3F100000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1371189, 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 { 66068, 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 { "10169797 241 18340501040316023899", "10675989 125 18191331345821274012", "11093857 51 17823434857782104511", "11331351 85 17761209912711554043", "11763715 3 17979361863247674226", "12166972 35 17751929012228379266", "12293681 160 18049200814872065084", "12788726 201 17762077448748993842", "14068700 675 17901388892315327466", "14150023 79 18339077223790518640", "15775530 1 17621629501498540318", "15968369 26 17968376874423559923", "20775438 99 17987513887369453119", "2132832 1 17755313270780342270", "22149856 69 15533360585174842440", "376196 1 17628911524144264824", "44280117 145 17260476868969215950", "513532 50 18272655644683743454", "9896288 288 16897924463092133664" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73284, 10, -2 }, { 1161, 10, -2 }, { 785, 10, -2 }, { 275, 10, -2 }, { 3638, 10, -2 }, { 696, 10, -2 }, { 301, 10, -2 }, { -798, 10, -2 }, { 23, 10, -1 }, { -964, 10, -2 }, { -523, 10, -2 }, { -475, 10, -2 }, { -53, 10, -2 }, { -104, 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 { 1534909, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4146, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 8, 13, 12, 10, 36, 31, 24, 5, 17, 4, 35, 30, 22, 25, 34, 33, 7, 20, 37, 2, 14, 28, 9, 23, 6, 18, 19, 27, 16, 32, 21, 3, 29, 1, 26, 11, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 -0.73", "12 0.3", "13 0.34", "14 0.12", "15 0.57", "16 -0.14", "17 0.57", "2 -0.56", "21 0.06", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.57", "26 -0.15", "27 0.18", "28 0.08", "29 -0.15", "3 -0.57", "30 0.3", "31 0.08", "32 -0.15", "33 -0.15", "34 0.06", "36 0.28", "37 0.66", "38 0.28", "4 -0.36", "5 -0.57", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.37", "6 -0.36", "60 0.15", "61 0.15", "7 -0.65", "73 0.5", "8 -0.57", "9 -0.48" } }, { 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 { 118, 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 { "13", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 37 anion", "4 11 18 19 20 hydrophobe", "6 14 16 23 24 26 27 rings", "6 22 28 29 31 32 33 rings", "7 2 9 13 14 15 16 17 rings" } } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }