PC-Compounds ::= { { id { id cid 51838247 }, 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, 74 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 36, 36, 36 }, aid2 { 15, 27, 10, 11, 35, 36, 7, 9, 11, 10, 17, 43, 8, 10, 37, 12, 14, 15, 38, 39, 13, 18, 22, 16, 40, 41, 20, 42, 24, 23, 44, 45, 21, 46, 47, 19, 48, 20, 26, 49, 25, 50, 51, 52, 53, 54, 29, 30, 28, 55, 31, 56, 57, 58, 59, 60, 28, 32, 61, 33, 62, 34, 63, 64, 65, 66, 67, 68, 69, 35, 70, 35, 71, 72, 73, 74 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 37, parity clockwise, 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, 74 }, conformers { { x { { 901, 10, -4 }, { -18224, 10, -4 }, { 6659, 10, -4 }, { 83363, 10, -4 }, { -3357, 10, -4 }, { -35707, 10, -4 }, { -16828, 10, -4 }, { -24873, 10, -4 }, { -2673, 10, -4 }, { -23475, 10, -4 }, { 7662, 10, -4 }, { -24369, 10, -4 }, { 21377, 10, -4 }, { -32885, 10, -4 }, { -2019, 10, -4 }, { 32812, 10, -4 }, { -43852, 10, -4 }, { -31878, 10, -4 }, { -39893, 10, -4 }, { -40395, 10, -4 }, { -53653, 10, -4 }, { -15855, 10, -4 }, { 46279, 10, -4 }, { -3807, 10, -4 }, { -63193, 10, -4 }, { -47927, 10, -4 }, { 98, 10, -3 }, { -1857, 10, -4 }, { 52677, 10, -4 }, { 52346, 10, -4 }, { -72435, 10, -4 }, { 3953, 10, -4 }, { 65139, 10, -4 }, { 64809, 10, -4 }, { 71206, 10, -4 }, { 88991, 10, -4 }, { -16374, 10, -4 }, { -11062, 10, -4 }, { 629, 10, -3 }, { 22159, 10, -4 }, { 22275, 10, -4 }, { -33518, 10, -4 }, { -39161, 10, -4 }, { 31909, 10, -4 }, { 32135, 10, -4 }, { -37316, 10, -4 }, { -49255, 10, -4 }, { -31525, 10, -4 }, { -46598, 10, -4 }, { -48038, 10, -4 }, { -59425, 10, -4 }, { -18667, 10, -4 }, { -5271, 10, -4 }, { -17014, 10, -4 }, { -6223, 10, -4 }, { -57635, 10, -4 }, { -69212, 10, -4 }, { -49795, 10, -4 }, { -42645, 10, -4 }, { -57553, 10, -4 }, { -246, 10, -3 }, { 4804, 10, -3 }, { 4744, 10, -3 }, { -66716, 10, -4 }, { -79235, 10, -4 }, { -78476, 10, -4 }, { 3822, 10, -4 }, { 13851, 10, -4 }, { -344, 10, -3 }, { 70071, 10, -4 }, { 68945, 10, -4 }, { 82816, 10, -4 }, { 90983, 10, -4 }, { 98654, 10, -4 } }, y { { 17577, 10, -4 }, { -27006, 10, -4 }, { -14276, 10, -4 }, { -3677, 10, -4 }, { -8473, 10, -4 }, { -25083, 10, -4 }, { -10145, 10, -4 }, { 2621, 10, -4 }, { -4371, 10, -4 }, { -2152, 10, -3 }, { -10818, 10, -4 }, { 12068, 10, -4 }, { -8867, 10, -4 }, { 4888, 10, -4 }, { 10557, 10, -4 }, { -11646, 10, -4 }, { -35875, 10, -4 }, { 23784, 10, -4 }, { 26053, 10, -4 }, { 16604, 10, -4 }, { -31205, 10, -4 }, { 9861, 10, -4 }, { -9528, 10, -4 }, { 19059, 10, -4 }, { -20371, 10, -4 }, { 38577, 10, -4 }, { 30704, 10, -4 }, { 32142, 10, -4 }, { -20112, 10, -4 }, { 3022, 10, -4 }, { -15488, 10, -4 }, { 40292, 10, -4 }, { -18147, 10, -4 }, { 4989, 10, -4 }, { -5596, 10, -4 }, { 9406, 10, -4 }, { -13666, 10, -4 }, { -7866, 10, -4 }, { -8597, 10, -4 }, { 1388, 10, -4 }, { -15736, 10, -4 }, { -2123, 10, -4 }, { -20046, 10, -4 }, { -5175, 10, -4 }, { -21916, 10, -4 }, { -43646, 10, -4 }, { -40154, 10, -4 }, { 31183, 10, -4 }, { 18253, 10, -4 }, { -27322, 10, -4 }, { -39818, 10, -4 }, { 672, 10, -4 }, { 9585, 10, -4 }, { 18017, 10, -4 }, { 16202, 10, -4 }, { -11796, 10, -4 }, { -24344, 10, -4 }, { 41277, 10, -4 }, { 47005, 10, -4 }, { 3728, 10, -3 }, { 41443, 10, -4 }, { -2993, 10, -3 }, { 11344, 10, -4 }, { -11105, 10, -4 }, { -7829, 10, -4 }, { -23702, 10, -4 }, { 50576, 10, -4 }, { 38349, 10, -4 }, { 39512, 10, -4 }, { -26428, 10, -4 }, { 14987, 10, -4 }, { 16806, 10, -4 }, { 1223, 10, -3 }, { 9124, 10, -4 } }, z { { -2316, 10, -4 }, { -10129, 10, -4 }, { 21982, 10, -4 }, { -10499, 10, -4 }, { 1887, 10, -4 }, { 5042, 10, -4 }, { 72, 10, -2 }, { 6405, 10, -4 }, { -12122, 10, -4 }, { -461, 10, -4 }, { 10181, 10, -4 }, { 16655, 10, -4 }, { 3845, 10, -4 }, { -4785, 10, -4 }, { -1358, 10, -3 }, { 1363, 10, -3 }, { -61, 10, -4 }, { 15715, 10, -4 }, { 4525, 10, -4 }, { -5724, 10, -4 }, { -10772, 10, -4 }, { 28726, 10, -4 }, { 7205, 10, -4 }, { -24246, 10, -4 }, { -5692, 10, -4 }, { 3523, 10, -4 }, { -5828, 10, -4 }, { -19212, 10, -4 }, { 752, 10, -4 }, { 7709, 10, -4 }, { -16737, 10, -4 }, { 4909, 10, -4 }, { -5193, 10, -4 }, { 1762, 10, -4 }, { -4688, 10, -4 }, { -9607, 10, -4 }, { 17563, 10, -4 }, { -18153, 10, -4 }, { -16747, 10, -4 }, { 94, 10, -4 }, { -4647, 10, -4 }, { -13051, 10, -4 }, { 1316, 10, -3 }, { 22454, 10, -4 }, { 17451, 10, -4 }, { -4167, 10, -4 }, { 8449, 10, -4 }, { 23676, 10, -4 }, { -14494, 10, -4 }, { -19362, 10, -4 }, { -14336, 10, -4 }, { 33957, 10, -4 }, { 26007, 10, -4 }, { 35958, 10, -4 }, { -34382, 10, -4 }, { -1777, 10, -4 }, { 2563, 10, -4 }, { -6927, 10, -4 }, { 811, 10, -3 }, { 8567, 10, -4 }, { -2468, 10, -3 }, { 277, 10, -4 }, { 1269, 10, -3 }, { -24979, 10, -4 }, { -12877, 10, -4 }, { -20719, 10, -4 }, { 117, 10, -3 }, { 9153, 10, -4 }, { 12936, 10, -4 }, { -1021, 10, -3 }, { 252, 10, -3 }, { -14811, 10, -4 }, { 787, 10, -4 }, { -14749, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0316FD2700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 878707, 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 { 45672, 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 { "10076449 9 17821725057403803215", "13757389 114 18341049593359454277", "13782708 43 17775564230660101726", "14068700 675 18341043133865739287", "14118638 360 18410009940757628690", "14840074 17 17968947366233927600", "15324884 4 17544512690085262499", "15420108 30 18120651324025891161", "15575132 122 17970065535342205236", "15876981 60 18335428967058519460", "16994733 274 13984923105156717303", "23559900 14 18265603472157334955", "497634 4 18413671297081377866" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70742, 10, -2 }, { 1832, 10, -2 }, { 455, 10, -2 }, { 188, 10, -2 }, { 3652, 10, -2 }, { 197, 10, -2 }, { 31, 10, -2 }, { -879, 10, -2 }, { -611, 10, -2 }, { -737, 10, -2 }, { -63, 10, -2 }, { -89, 10, -2 }, { 71, 10, -2 }, { -218, 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 { 1486735, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3998, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 112, 43, 60, 32, 12, 71, 120, 63, 55, 79, 88, 54, 89, 26, 110, 117, 44, 64, 96, 24, 25, 121, 82, 91, 86, 78, 21, 92, 13, 48, 74, 103, 56, 18, 106, 101, 15, 40, 104, 3, 34, 75, 53, 27, 87, 62, 114, 119, 5, 105, 39, 118, 46, 83, 76, 93, 6, 122, 97, 108, 57, 69, 80, 17, 73, 94, 70, 66, 68, 111, 72, 99, 28, 35, 113, 84, 67, 59, 47, 85, 50, 107, 11, 4, 81, 38, 8, 123, 90, 45, 16, 37, 51, 65, 109, 115, 61, 95, 41, 36, 49, 9, 98, 2, 42, 20, 100, 116, 19, 33, 23, 7, 77, 10, 102, 52, 31, 58, 29, 22, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.28", "10 0.57", "11 0.57", "12 -0.14", "13 0.06", "14 -0.15", "15 -0.04", "16 0.14", "17 0.3", "18 -0.15", "19 -0.14", "2 -0.57", "20 -0.15", "22 0.14", "23 -0.14", "24 -0.15", "26 0.14", "27 -0.04", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "32 0.18", "33 -0.15", "34 -0.15", "35 0.08", "36 0.28", "4 -0.36", "42 0.15", "43 0.37", "48 0.15", "49 0.15", "5 -0.66", "55 0.15", "6 -0.73", "61 0.15", "62 0.15", "63 0.15", "7 0.5", "70 0.15", "71 0.15", "8 -0.14", "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 { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 6 donor", "5 1 15 24 27 28 rings", "6 23 29 30 33 34 35 rings", "6 8 12 14 18 19 20 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }