PC-Compounds ::= { { id { id cid 60157220 }, 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, 75, 76, 77, 78 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 16, 16, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42 }, aid2 { 34, 41, 12, 16, 18, 25, 15, 18, 22, 28, 23, 13, 15, 21, 23, 29, 58, 11, 12, 13, 18, 14, 43, 44, 20, 45, 17, 15, 19, 46, 17, 22, 47, 48, 23, 49, 50, 51, 52, 53, 24, 54, 55, 56, 57, 26, 27, 59, 60, 61, 30, 62, 31, 63, 33, 64, 65, 34, 66, 67, 32, 68, 32, 69, 70, 35, 36, 37, 38, 71, 39, 72, 40, 73, 42, 74, 42, 75, 41, 76, 77, 78 }, order { single, single, single, single, single, single, double, double, 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, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 13, bottom 12, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 10, bottom 20, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 15, bottom 19, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 22, bottom 17, below 47, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -48045, 10, -4 }, { 32971, 10, -4 }, { 11261, 10, -4 }, { -28451, 10, -4 }, { 13037, 10, -4 }, { 38927, 10, -4 }, { -43062, 10, -4 }, { -5326, 10, -4 }, { -37198, 10, -4 }, { 9019, 10, -4 }, { -3479, 10, -4 }, { 21611, 10, -4 }, { 7452, 10, -4 }, { -16461, 10, -4 }, { -17256, 10, -4 }, { 32224, 10, -4 }, { 18472, 10, -4 }, { 11354, 10, -4 }, { -19691, 10, -4 }, { 24957, 10, -4 }, { -6586, 10, -4 }, { 4255, 10, -3 }, { -34573, 10, -4 }, { -6242, 10, -4 }, { 13362, 10, -4 }, { -18098, 10, -4 }, { 5929, 10, -4 }, { 48175, 10, -4 }, { -50566, 10, -4 }, { -17783, 10, -4 }, { 6246, 10, -4 }, { -561, 10, -3 }, { 46863, 10, -4 }, { -56169, 10, -4 }, { 54595, 10, -4 }, { 37908, 10, -4 }, { -67516, 10, -4 }, { 53374, 10, -4 }, { 36686, 10, -4 }, { -69568, 10, -4 }, { -59712, 10, -4 }, { 4442, 10, -3 }, { -3935, 10, -4 }, { -3028, 10, -4 }, { 20358, 10, -4 }, { -24311, 10, -4 }, { 35003, 10, -4 }, { 18251, 10, -4 }, { -16274, 10, -4 }, { -14671, 10, -4 }, { 33088, 10, -4 }, { 16539, 10, -4 }, { 28863, 10, -4 }, { 468, 10, -4 }, { -16267, 10, -4 }, { 52408, 10, -4 }, { 43053, 10, -4 }, { -29486, 10, -4 }, { 12591, 10, -4 }, { 5576, 10, -4 }, { 23228, 10, -4 }, { -27687, 10, -4 }, { 1528, 10, -3 }, { 58486, 10, -4 }, { 46094, 10, -4 }, { -50079, 10, -4 }, { -57029, 10, -4 }, { -27012, 10, -4 }, { 15702, 10, -4 }, { -5368, 10, -4 }, { 61584, 10, -4 }, { 3186, 10, -3 }, { -74056, 10, -4 }, { 59387, 10, -4 }, { 29711, 10, -4 }, { -77848, 10, -4 }, { -58796, 10, -4 }, { 43464, 10, -4 } }, y { { 23897, 10, -4 }, { -26605, 10, -4 }, { -3008, 10, -4 }, { -13544, 10, -4 }, { -18566, 10, -4 }, { 369, 10, -4 }, { -23714, 10, -4 }, { -13406, 10, -4 }, { -3444, 10, -4 }, { -25687, 10, -4 }, { -34038, 10, -4 }, { -34796, 10, -4 }, { -17753, 10, -4 }, { -26108, 10, -4 }, { -17241, 10, -4 }, { -20758, 10, -4 }, { -15616, 10, -4 }, { -15598, 10, -4 }, { -17751, 10, -4 }, { -4253, 10, -3 }, { -4665, 10, -4 }, { -9567, 10, -4 }, { -15606, 10, -4 }, { 9868, 10, -4 }, { 7575, 10, -4 }, { 16576, 10, -4 }, { 16663, 10, -4 }, { 11183, 10, -4 }, { 1196, 10, -4 }, { 30078, 10, -4 }, { 30167, 10, -4 }, { 36874, 10, -4 }, { 18671, 10, -4 }, { 9567, 10, -4 }, { 14987, 10, -4 }, { 29317, 10, -4 }, { 7375, 10, -4 }, { 21951, 10, -4 }, { 3628, 10, -3 }, { 17597, 10, -4 }, { 2721, 10, -3 }, { 32598, 10, -4 }, { -42182, 10, -4 }, { -38862, 10, -4 }, { -42161, 10, -4 }, { -33684, 10, -4 }, { -28463, 10, -4 }, { -10536, 10, -4 }, { -22815, 10, -4 }, { -803, 10, -3 }, { -49572, 10, -4 }, { -4838, 10, -3 }, { -36107, 10, -4 }, { -704, 10, -3 }, { -6691, 10, -4 }, { -1358, 10, -3 }, { -517, 10, -3 }, { 2647, 10, -4 }, { 17051, 10, -4 }, { 736, 10, -3 }, { 6632, 10, -4 }, { 11495, 10, -4 }, { 11749, 10, -4 }, { 7575, 10, -4 }, { 17747, 10, -4 }, { 7048, 10, -4 }, { -7455, 10, -4 }, { 35326, 10, -4 }, { 35493, 10, -4 }, { 47397, 10, -4 }, { 6691, 10, -4 }, { 32297, 10, -4 }, { -1141, 10, -4 }, { 19077, 10, -4 }, { 44567, 10, -4 }, { 17881, 10, -4 }, { 36016, 10, -4 }, { 38016, 10, -4 } }, z { { -9173, 10, -4 }, { 3917, 10, -4 }, { -582, 10, -3 }, { 14234, 10, -4 }, { -22804, 10, -4 }, { 8027, 10, -4 }, { -12322, 10, -4 }, { 1675, 10, -3 }, { -22058, 10, -4 }, { -12, 10, -4 }, { -2774, 10, -4 }, { 894, 10, -4 }, { 12852, 10, -4 }, { -1802, 10, -4 }, { 10485, 10, -4 }, { 16939, 10, -4 }, { 20378, 10, -4 }, { -11054, 10, -4 }, { -14187, 10, -4 }, { -11849, 10, -4 }, { 28493, 10, -4 }, { 1745, 10, -3 }, { -15926, 10, -4 }, { 24742, 10, -4 }, { -15222, 10, -4 }, { 21743, 10, -4 }, { 24258, 10, -4 }, { 7958, 10, -4 }, { -24983, 10, -4 }, { 18259, 10, -4 }, { 20776, 10, -4 }, { 17776, 10, -4 }, { -4979, 10, -4 }, { -13849, 10, -4 }, { -15989, 10, -4 }, { -5994, 10, -4 }, { -6351, 10, -4 }, { -28013, 10, -4 }, { -18018, 10, -4 }, { 336, 10, -3 }, { 2916, 10, -4 }, { -29028, 10, -4 }, { 4601, 10, -4 }, { -12607, 10, -4 }, { 8964, 10, -4 }, { -475, 10, -4 }, { 24233, 10, -4 }, { 29927, 10, -4 }, { -23293, 10, -4 }, { -13673, 10, -4 }, { -969, 10, -3 }, { -15614, 10, -4 }, { -1979, 10, -3 }, { 36496, 10, -4 }, { 3329, 10, -3 }, { 14802, 10, -4 }, { 27484, 10, -4 }, { -24632, 10, -4 }, { -9864, 10, -4 }, { -22912, 10, -4 }, { -19812, 10, -4 }, { 22157, 10, -4 }, { 26706, 10, -4 }, { 9043, 10, -4 }, { 16492, 10, -4 }, { -34233, 10, -4 }, { -26846, 10, -4 }, { 15981, 10, -4 }, { 20509, 10, -4 }, { 15099, 10, -4 }, { -15329, 10, -4 }, { 2511, 10, -4 }, { -7726, 10, -4 }, { -36589, 10, -4 }, { -18807, 10, -4 }, { 10322, 10, -4 }, { 9117, 10, -4 }, { -38391, 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 "0395ED2400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1092997, 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 { 5585, 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 { "10673678 19 18335136518382292611", "11285246 1 18199479933368432565", "11479125 193 17894910784246978837", "11513181 2 17552652352874522120", "11578080 2 17676217887137651811", "12156800 1 17274822415533013296", "13383661 66 16271645714610915005", "13636023 20 16987986310493429461", "13761468 95 17177755554065521540", "15064981 113 18056501632716741372", "15082195 135 18268158573665268682", "23536364 44 17916593175427122385", "3493558 16 18335408041877613436", "4394409 98 18339078302291903596", "9831354 38 17982766041594050244" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82301, 10, -2 }, { 1293, 10, -2 }, { 543, 10, -2 }, { 32, 10, -1 }, { 1325, 10, -2 }, { 31, 10, -2 }, { 13, 10, -2 }, { -1063, 10, -2 }, { -809, 10, -2 }, { -362, 10, -2 }, { -84, 10, -2 }, { -105, 10, -2 }, { -159, 10, -2 }, { -368, 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 { 1759258, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4578, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 61, 31, 85, 25, 36, 8, 44, 15, 77, 78, 84, 71, 34, 75, 42, 23, 46, 70, 41, 14, 29, 83, 7, 81, 58, 68, 87, 38, 60, 39, 49, 65, 21, 64, 48, 2, 54, 12, 57, 74, 56, 53, 63, 52, 51, 5, 27, 43, 45, 66, 59, 72, 16, 55, 40, 82, 4, 73, 47, 33, 20, 50, 19, 76, 79, 11, 26, 62, 30, 86, 22, 67, 10, 18, 69, 37, 17, 32, 28, 6, 80, 35, 9, 24, 13, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "55", "1 -0.08", "10 0.2", "12 0.28", "13 -0.03", "14 0.06", "15 0.57", "16 0.42", "17 -0.29", "18 0.66", "19 0.06", "2 -0.56", "21 0.44", "22 0.28", "23 0.57", "24 -0.14", "25 0.28", "26 -0.15", "27 -0.15", "28 0.42", "29 0.48", "3 -0.43", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.14", "34 -0.14", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "41 -0.11", "42 -0.15", "48 0.15", "5 -0.57", "58 0.37", "6 -0.56", "62 0.15", "63 0.15", "68 0.15", "69 0.15", "7 -0.57", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "8 -0.47", "9 -0.73" } }, { 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 { 142, 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 { "11", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 1 34 37 40 41 rings", "6 2 10 12 13 16 17 rings", "6 24 26 27 30 31 32 rings", "6 33 35 36 38 39 42 rings", "6 8 10 11 13 14 15 rings" } } }, count { heavy-atom 42, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }