PC-Compounds ::= { { id { id cid 5366020 }, 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, 79, 80, 81 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 2, 3, 3, 5, 6, 4, 32, 7, 33, 34, 35, 36, 37, 38, 39, 40, 8, 41, 42, 9, 10, 11, 43, 44, 45, 46, 12, 47, 48, 13, 49, 50, 14, 15, 16, 51, 52, 53, 54, 17, 55, 56, 19, 57, 58, 20, 21, 59, 60, 20, 61, 25, 23, 62, 63, 23, 24, 27, 64, 26, 65, 66, 67, 68, 69, 28, 70, 71, 72, 73, 74, 29, 75, 30, 31, 76, 77, 78, 79, 80, 81 }, order { single, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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 } }, stereo { tetrahedral { center 3, above 1, top 2, bottom 4, below 32, parity any, type tetrahedral }, planar { left 8, ltop 7, lbottom 10, right 9, rtop 43, rbottom 11, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 15, right 14, rtop 51, rbottom 16, parity opposite, type planar }, planar { left 19, ltop 17, lbottom 61, right 20, rtop 18, rbottom 25, parity same, type planar }, planar { left 22, ltop 24, lbottom 27, right 23, rtop 64, rbottom 21, parity opposite, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 49344, 10, -4 }, { 48102, 10, -4 }, { 40612, 10, -4 }, { 45092, 10, -4 }, { 60489, 10, -4 }, { 41185, 10, -4 }, { 40586, 10, -4 }, { 25533, 10, -4 }, { 1995, 10, -3 }, { 17838, 10, -4 }, { 5355, 10, -4 }, { 751, 10, -4 }, { -14014, 10, -4 }, { -22097, 10, -4 }, { -18311, 10, -4 }, { -36793, 10, -4 }, { -45484, 10, -4 }, { -38654, 10, -4 }, { -44233, 10, -4 }, { -40133, 10, -4 }, { -24422, 10, -4 }, { -634, 10, -3 }, { -14304, 10, -4 }, { 381, 10, -3 }, { -36132, 10, -4 }, { 1909, 10, -4 }, { -701, 10, -3 }, { -10972, 10, -4 }, { -13216, 10, -4 }, { -26404, 10, -4 }, { -2039, 10, -4 }, { 29978, 10, -4 }, { 41173, 10, -4 }, { 55991, 10, -4 }, { 58035, 10, -4 }, { 66557, 10, -4 }, { 66886, 10, -4 }, { 3792, 10, -3 }, { 32306, 10, -4 }, { 47804, 10, -4 }, { 44366, 10, -4 }, { 45386, 10, -4 }, { 2658, 10, -3 }, { 22836, 10, -4 }, { 7684, 10, -4 }, { 17166, 10, -4 }, { 3881, 10, -4 }, { -997, 10, -4 }, { 6501, 10, -4 }, { 3239, 10, -4 }, { -1774, 10, -3 }, { -17477, 10, -4 }, { -28673, 10, -4 }, { -12028, 10, -4 }, { -39261, 10, -4 }, { -39168, 10, -4 }, { -55982, 10, -4 }, { -43161, 10, -4 }, { -4527, 10, -3 }, { -42318, 10, -4 }, { -4695, 10, -3 }, { -21045, 10, -4 }, { -25015, 10, -4 }, { -13161, 10, -4 }, { 13795, 10, -4 }, { 3672, 10, -4 }, { -25586, 10, -4 }, { -37499, 10, -4 }, { -42235, 10, -4 }, { 211, 10, -3 }, { 1048, 10, -3 }, { -14478, 10, -4 }, { 2688, 10, -4 }, { -9228, 10, -4 }, { -1944, 10, -3 }, { -25528, 10, -4 }, { -3418, 10, -3 }, { -29729, 10, -4 }, { 7082, 10, -4 }, { -5258, 10, -4 }, { 557, 10, -4 } }, y { { 14231, 10, -4 }, { 5356, 10, -4 }, { 2977, 10, -4 }, { -705, 10, -3 }, { -2093, 10, -4 }, { 11306, 10, -4 }, { -2134, 10, -3 }, { -23097, 10, -4 }, { -27704, 10, -4 }, { -18963, 10, -4 }, { -2972, 10, -3 }, { -2158, 10, -3 }, { -23083, 10, -4 }, { -12314, 10, -4 }, { -36905, 10, -4 }, { -11562, 10, -4 }, { -15315, 10, -4 }, { 2967, 10, -4 }, { -5392, 10, -4 }, { -7693, 10, -4 }, { 5019, 10, -4 }, { 19282, 10, -4 }, { 8436, 10, -4 }, { 21872, 10, -4 }, { -21603, 10, -4 }, { 35339, 10, -4 }, { 298, 10, -2 }, { 36045, 10, -4 }, { 32468, 10, -4 }, { 33449, 10, -4 }, { 26865, 10, -4 }, { 4909, 10, -4 }, { -3985, 10, -4 }, { -6969, 10, -4 }, { -11796, 10, -4 }, { 3449, 10, -4 }, { -3871, 10, -4 }, { 3476, 10, -4 }, { 16997, 10, -4 }, { 18136, 10, -4 }, { -28056, 10, -4 }, { -24563, 10, -4 }, { -30344, 10, -4 }, { -22662, 10, -4 }, { -22974, 10, -4 }, { -8061, 10, -4 }, { -4042, 10, -3 }, { -27208, 10, -4 }, { -24592, 10, -4 }, { -11013, 10, -4 }, { -2793, 10, -4 }, { -43826, 10, -4 }, { -37291, 10, -4 }, { -4059, 10, -3 }, { -18119, 10, -4 }, { -14, 10, -2 }, { -15393, 10, -4 }, { -25556, 10, -4 }, { 419, 10, -4 }, { 12567, 10, -4 }, { 4827, 10, -4 }, { -4139, 10, -4 }, { 12638, 10, -4 }, { 1004, 10, -4 }, { 21726, 10, -4 }, { 13721, 10, -4 }, { -23424, 10, -4 }, { -22865, 10, -4 }, { -29399, 10, -4 }, { 43644, 10, -4 }, { 37168, 10, -4 }, { 37396, 10, -4 }, { 34793, 10, -4 }, { 2572, 10, -3 }, { 39906, 10, -4 }, { 39938, 10, -4 }, { 3761, 10, -3 }, { 23547, 10, -4 }, { 24541, 10, -4 }, { 17495, 10, -4 }, { 33927, 10, -4 } }, z { { -2864, 10, -4 }, { 8322, 10, -4 }, { -4468, 10, -4 }, { -14672, 10, -4 }, { 11618, 10, -4 }, { 20008, 10, -4 }, { -11456, 10, -4 }, { -10584, 10, -4 }, { 781, 10, -4 }, { -22824, 10, -4 }, { 3804, 10, -4 }, { 15949, 10, -4 }, { 19107, 10, -4 }, { 18657, 10, -4 }, { 2317, 10, -3 }, { 21717, 10, -4 }, { 9635, 10, -4 }, { -24891, 10, -4 }, { -1609, 10, -4 }, { -14237, 10, -4 }, { -30272, 10, -4 }, { -19, 10, -1 }, { -19687, 10, -4 }, { -8073, 10, -4 }, { -18441, 10, -4 }, { -949, 10, -4 }, { -29773, 10, -4 }, { 6787, 10, -4 }, { 19575, 10, -4 }, { 26703, 10, -4 }, { 27968, 10, -4 }, { -475, 10, -3 }, { -24447, 10, -4 }, { -15811, 10, -4 }, { 16055, 10, -4 }, { 18866, 10, -4 }, { 2923, 10, -4 }, { 26932, 10, -4 }, { 17039, 10, -4 }, { 25437, 10, -4 }, { -1927, 10, -3 }, { -2133, 10, -4 }, { 9015, 10, -4 }, { -31844, 10, -4 }, { -23102, 10, -4 }, { -23471, 10, -4 }, { 5704, 10, -4 }, { -4736, 10, -4 }, { 24809, 10, -4 }, { 14261, 10, -4 }, { 15642, 10, -4 }, { 14735, 10, -4 }, { 26626, 10, -4 }, { 31345, 10, -4 }, { 30143, 10, -4 }, { 25111, 10, -4 }, { 12819, 10, -4 }, { 6599, 10, -4 }, { -3327, 10, -3 }, { -2101, 10, -3 }, { 1011, 10, -4 }, { -35282, 10, -4 }, { -38087, 10, -4 }, { -11809, 10, -4 }, { -12619, 10, -4 }, { -725, 10, -4 }, { -16149, 10, -4 }, { -29243, 10, -4 }, { -13811, 10, -4 }, { -8108, 10, -4 }, { 563, 10, -3 }, { -27261, 10, -4 }, { -30856, 10, -4 }, { -39667, 10, -4 }, { 1124, 10, -4 }, { 35475, 10, -4 }, { 20215, 10, -4 }, { 29976, 10, -4 }, { 22435, 10, -4 }, { 32655, 10, -4 }, { 35924, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0051E10400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 321345, 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 { 55882, 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 { "10838868 49 17026800166350184216", "11170278 61 17129865169560064401", "12156800 1 17335673693214608213", "12467345 10 15913047672434361474", "13402501 40 18041273356988513791", "13615921 28 18052294866341298407", "14251757 17 17821728372691053253", "14932701 244 18200582601938556554", "150020 26 17759256475695686235", "15721738 202 17558249176234731959", "161222 619 18124867109078163708", "19315092 285 17127033987432953263", "20600515 1 18041851712820586593", "20764821 26 18117290151075352218", "21795232 40 17836079344660487776", "3027735 51 18261664866354802289", "35225 105 17193179082251743433", "392239 28 18200861968260281862", "469060 322 17632284701411890440", "4742675 86 18341890771372938184", "50150288 127 17630060255775395897" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6321, 10, -1 }, { 1001, 10, -2 }, { 52, 10, -1 }, { 367, 10, -2 }, { 1064, 10, -2 }, { 218, 10, -2 }, { -39, 10, -2 }, { -31, 10, -1 }, { -2, 10, -2 }, { -193, 10, -2 }, { 24, 10, -1 }, { -297, 10, -2 }, { 119, 10, -2 }, { 126, 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 { 1218111, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3864, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 18, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 73, 145, 104, 39, 171, 108, 31, 148, 92, 153, 187, 135, 11, 178, 44, 103, 203, 166, 69, 89, 125, 117, 190, 65, 60, 96, 62, 170, 56, 200, 55, 207, 47, 17, 110, 34, 211, 208, 93, 186, 50, 195, 101, 36, 231, 114, 221, 156, 33, 214, 75, 2, 202, 220, 132, 181, 45, 41, 194, 78, 85, 223, 189, 175, 128, 76, 149, 35, 196, 122, 134, 169, 185, 84, 206, 94, 176, 98, 15, 184, 8, 105, 228, 54, 74, 22, 193, 183, 113, 215, 14, 90, 3, 217, 177, 205, 127, 152, 138, 229, 160, 198, 23, 81, 219, 79, 58, 174, 32, 232, 64, 188, 28, 209, 129, 147, 126, 151, 180, 106, 159, 67, 97, 40, 102, 12, 16, 52, 99, 225, 63, 121, 131, 100, 86, 115, 173, 182, 227, 136, 144, 38, 124, 120, 210, 199, 192, 53, 222, 57, 167, 109, 143, 191, 218, 141, 224, 88, 27, 163, 46, 137, 204, 61, 154, 107, 179, 82, 123, 68, 51, 49, 87, 165, 112, 20, 91, 216, 157, 70, 95, 25, 150, 146, 140, 29, 155, 139, 226, 72, 161, 18, 133, 26, 59, 158, 164, 4, 212, 119, 42, 130, 71, 116, 162, 230, 142, 37, 83, 13, 168, 48, 9, 66, 118, 197, 5, 24, 172, 10, 111, 213, 80, 30, 43, 201, 21, 77, 19, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.3", "10 0.14", "11 0.14", "12 0.14", "13 -0.28", "14 -0.29", "15 0.14", "16 0.14", "17 0.14", "18 0.14", "19 -0.29", "2 -0.04", "20 -0.28", "21 0.14", "22 -0.28", "23 -0.29", "24 0.14", "25 0.14", "26 0.14", "27 0.14", "28 -0.29", "29 -0.28", "3 -0.05", "30 0.14", "31 0.14", "32 0.1", "4 0.09", "43 0.15", "5 0.09", "51 0.15", "6 0.09", "61 0.15", "64 0.15", "7 0.14", "75 0.15", "8 -0.28", "9 -0.29" } }, { 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 { 156, 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 1 acceptor", "1 10 hydrophobe", "1 15 hydrophobe", "1 25 hydrophobe", "1 27 hydrophobe", "3 2 5 6 hydrophobe", "3 29 30 31 hydrophobe", "4 14 16 17 19 hydrophobe", "4 18 20 21 23 hydrophobe", "4 22 24 26 28 hydrophobe", "4 9 11 12 13 hydrophobe" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }