PC-Compounds ::= { { id { id cid 69625723 }, 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 }, element { o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 24, 25, 25, 26, 26, 28, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 16, 27, 20, 28, 21, 29, 22, 30, 27, 28, 29, 30, 10, 11, 34, 35, 12, 36, 37, 13, 14, 15, 38, 16, 39, 40, 41, 42, 18, 19, 43, 44, 20, 21, 25, 45, 46, 47, 48, 49, 50, 23, 24, 23, 24, 51, 52, 26, 53, 27, 54, 31, 32, 33, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 14, right 13, rtop 16, rbottom 39, parity any, type planar }, planar { left 25, ltop 17, lbottom 53, right 26, rtop 27, rbottom 54, parity any, type planar } }, 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 }, conformers { { x { { -27136, 10, -4 }, { 11875, 10, -4 }, { 21691, 10, -4 }, { 56882, 10, -4 }, { -25021, 10, -4 }, { 1037, 10, -3 }, { 20103, 10, -4 }, { 54724, 10, -4 }, { -618, 10, -2 }, { -57414, 10, -4 }, { -55434, 10, -4 }, { -42559, 10, -4 }, { -47565, 10, -4 }, { -58743, 10, -4 }, { -33964, 10, -4 }, { -41208, 10, -4 }, { 16368, 10, -4 }, { -37621, 10, -4 }, { -19318, 10, -4 }, { 20709, 10, -4 }, { 25641, 10, -4 }, { 43596, 10, -4 }, { 34323, 10, -4 }, { 39256, 10, -4 }, { 1982, 10, -4 }, { -5912, 10, -4 }, { -20274, 10, -4 }, { 7216, 10, -4 }, { 19076, 10, -4 }, { 61522, 10, -4 }, { -2394, 10, -4 }, { 14824, 10, -4 }, { 76205, 10, -4 }, { -72712, 10, -4 }, { -5951, 10, -3 }, { -61168, 10, -4 }, { -6231, 10, -3 }, { -38563, 10, -4 }, { -4555, 10, -3 }, { -514, 10, -2 }, { -59321, 10, -4 }, { -68612, 10, -4 }, { -44596, 10, -4 }, { -43691, 10, -4 }, { -4827, 10, -3 }, { -34751, 10, -4 }, { -32289, 10, -4 }, { -1693, 10, -3 }, { -13337, 10, -4 }, { -16212, 10, -4 }, { 37719, 10, -4 }, { 46495, 10, -4 }, { -2032, 10, -4 }, { -2258, 10, -4 }, { 2622, 10, -4 }, { -5871, 10, -4 }, { -11025, 10, -4 }, { 5736, 10, -4 }, { 12702, 10, -4 }, { 22869, 10, -4 }, { 77996, 10, -4 }, { 79727, 10, -4 }, { 81667, 10, -4 } }, y { { -7539, 10, -4 }, { -2217, 10, -3 }, { 2476, 10, -3 }, { -6796, 10, -4 }, { 13389, 10, -4 }, { -1962, 10, -3 }, { 26559, 10, -4 }, { -4555, 10, -4 }, { -10313, 10, -4 }, { -3636, 10, -4 }, { -4287, 10, -4 }, { -4428, 10, -4 }, { -10978, 10, -4 }, { 10208, 10, -4 }, { 5651, 10, -4 }, { -5838, 10, -4 }, { 1379, 10, -4 }, { 20202, 10, -4 }, { 2824, 10, -4 }, { -11783, 10, -4 }, { 11794, 10, -4 }, { -4115, 10, -4 }, { -14531, 10, -4 }, { 9047, 10, -4 }, { 4278, 10, -4 }, { -688, 10, -4 }, { 2896, 10, -4 }, { -25317, 10, -4 }, { 31392, 10, -4 }, { -672, 10, -3 }, { -36812, 10, -4 }, { 45514, 10, -4 }, { -9766, 10, -4 }, { -961, 10, -3 }, { -2104, 10, -3 }, { 6622, 10, -4 }, { -8856, 10, -4 }, { -14564, 10, -4 }, { -21467, 10, -4 }, { 16704, 10, -4 }, { 12777, 10, -4 }, { 12621, 10, -4 }, { -12, 10, -1 }, { 4478, 10, -4 }, { 2218, 10, -3 }, { 24275, 10, -4 }, { 25803, 10, -4 }, { -7816, 10, -4 }, { 8261, 10, -4 }, { 6009, 10, -4 }, { -24788, 10, -4 }, { 17157, 10, -4 }, { 1119, 10, -3 }, { -7662, 10, -4 }, { -45566, 10, -4 }, { -39265, 10, -4 }, { -34016, 10, -4 }, { 45516, 10, -4 }, { 50561, 10, -4 }, { 50869, 10, -4 }, { -19726, 10, -4 }, { -957, 10, -3 }, { -22, 10, -2 } }, z { { 25182, 10, -4 }, { 6572, 10, -4 }, { 10269, 10, -4 }, { 4629, 10, -4 }, { 15626, 10, -4 }, { -16648, 10, -4 }, { -13016, 10, -4 }, { -18571, 10, -4 }, { -7304, 10, -4 }, { -20404, 10, -4 }, { 5043, 10, -4 }, { -22605, 10, -4 }, { 13695, 10, -4 }, { 753, 10, -3 }, { -25019, 10, -4 }, { 26219, 10, -4 }, { 8461, 10, -4 }, { -25779, 10, -4 }, { -27067, 10, -4 }, { 6889, 10, -4 }, { 8748, 10, -4 }, { 589, 10, -3 }, { 5605, 10, -4 }, { 7461, 10, -4 }, { 9814, 10, -4 }, { 19443, 10, -4 }, { 19677, 10, -4 }, { -6287, 10, -4 }, { -1819, 10, -4 }, { -8628, 10, -4 }, { -5571, 10, -4 }, { 914, 10, -4 }, { -8948, 10, -4 }, { -6386, 10, -4 }, { -7813, 10, -4 }, { -20695, 10, -4 }, { -28721, 10, -4 }, { -22379, 10, -4 }, { 11549, 10, -4 }, { 2676, 10, -4 }, { 18134, 10, -4 }, { 3415, 10, -4 }, { 34621, 10, -4 }, { 28829, 10, -4 }, { -2447, 10, -3 }, { -35533, 10, -4 }, { -18022, 10, -4 }, { -26067, 10, -4 }, { -19688, 10, -4 }, { -37072, 10, -4 }, { 4392, 10, -4 }, { 7694, 10, -4 }, { 2449, 10, -4 }, { 26905, 10, -4 }, { -1376, 10, -4 }, { -15646, 10, -4 }, { 523, 10, -4 }, { 6982, 10, -4 }, { -8553, 10, -4 }, { 6013, 10, -4 }, { -4828, 10, -4 }, { -19301, 10, -4 }, { -3262, 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 "0426677B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 821056, 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 { 40617, 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 { "11227688 84 18124881162147586270", "14289585 56 18411695448394513973", "14347329 18 16298379154419011441", "15297060 5 14692577590035907599", "15320294 125 16845850187892693349", "15406563 5 17989211409037556401", "15419008 47 17676494964511228953", "15849732 13 18343312470209793978", "15876981 60 15792309205899802035", "18681886 176 18343023311067210066", "20028762 73 17418098706676284750", "208703 8 16917054603968266743", "21709351 56 18341618109548053345", "21792961 116 17967532329888256866", "21987440 362 15407274333449064441", "22121540 332 17531514490917793372", "23559900 14 18334863865110257433", "23576562 1 18191879026775171598", "3052486 1 15984822683526002045", "563151 248 16558763294764379206", "6823239 73 17022897999272210877" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63217, 10, -2 }, { 1531, 10, -2 }, { 335, 10, -2 }, { 277, 10, -2 }, { 399, 10, -2 }, { 249, 10, -2 }, { -7, 10, -1 }, { -357, 10, -2 }, { -462, 10, -2 }, { 231, 10, -2 }, { -58, 10, -2 }, { -407, 10, -2 }, { 15, 10, -2 }, { 135, 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 { 1289245, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3618, 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 { 2, 96, 114, 36, 102, 67, 42, 21, 112, 57, 27, 76, 18, 60, 93, 109, 38, 91, 74, 115, 116, 94, 101, 22, 83, 71, 78, 20, 77, 104, 65, 89, 84, 39, 80, 26, 82, 113, 63, 106, 108, 58, 52, 81, 103, 73, 40, 107, 97, 111, 17, 88, 66, 25, 56, 99, 44, 79, 64, 92, 19, 34, 85, 72, 10, 98, 30, 47, 70, 90, 110, 37, 35, 13, 105, 55, 51, 6, 48, 69, 100, 87, 29, 59, 86, 11, 1, 50, 95, 16, 75, 7, 5, 12, 49, 54, 33, 43, 61, 3, 46, 68, 8, 9, 4, 45, 41, 24, 32, 28, 14, 31, 15, 62, 53, 23 } } } } }, 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 0.14", "11 -0.28", "12 -0.29", "13 -0.29", "14 0.14", "15 -0.28", "16 0.42", "17 0.03", "18 0.14", "19 0.14", "2 -0.23", "20 0.08", "21 0.08", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.18", "26 -0.14", "27 0.71", "28 0.66", "29 0.66", "3 -0.23", "30 0.66", "31 0.06", "32 0.06", "33 0.06", "38 0.15", "39 0.15", "4 -0.23", "5 -0.57", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.57", "7 -0.57", "8 -0.57", "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 { 14, 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 { "8", "1 14 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 15 18 19 hydrophobe", "4 9 10 11 12 hydrophobe", "6 17 20 21 22 23 24 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }