PC-Compounds ::= { { id { id cid 31070 }, 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 }, element { s, p, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 4, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 15, 19, 3, 4, 5, 6, 10, 13, 7, 21, 8, 9, 20, 22, 23, 24, 25, 26, 27, 12, 14, 12, 15, 17, 28, 18, 29, 30, 16, 31, 16, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 5, below 6, 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 }, conformers { { x { { -50348, 10, -4 }, { 17878, 10, -4 }, { 5533, 10, -4 }, { 30431, 10, -4 }, { 16463, 10, -4 }, { 19848, 10, -4 }, { 3136, 10, -3 }, { 35824, 10, -4 }, { 27804, 10, -4 }, { -733, 10, -3 }, { -25468, 10, -4 }, { -12357, 10, -4 }, { 32612, 10, -4 }, { -1527, 10, -3 }, { -3348, 10, -3 }, { -28381, 10, -4 }, { -30473, 10, -4 }, { 44857, 10, -4 }, { -59502, 10, -4 }, { 39748, 10, -4 }, { 11596, 10, -4 }, { 44614, 10, -4 }, { 27918, 10, -4 }, { 38516, 10, -4 }, { 2501, 10, -3 }, { 36372, 10, -4 }, { 19466, 10, -4 }, { -6298, 10, -4 }, { 3411, 10, -3 }, { 23882, 10, -4 }, { -11327, 10, -4 }, { -34377, 10, -4 }, { -22828, 10, -4 }, { -3904, 10, -3 }, { -3334, 10, -3 }, { 4683, 10, -3 }, { 4352, 10, -3 }, { 53655, 10, -4 }, { -57259, 10, -4 }, { -57003, 10, -4 }, { -70224, 10, -4 } }, y { { -4772, 10, -4 }, { 1527, 10, -4 }, { 1152, 10, -3 }, { 11914, 10, -4 }, { -5025, 10, -4 }, { -8522, 10, -4 }, { -1742, 10, -3 }, { -19834, 10, -4 }, { -30546, 10, -4 }, { 7659, 10, -4 }, { -7909, 10, -4 }, { -3983, 10, -4 }, { 2054, 10, -3 }, { 15417, 10, -4 }, { -172, 10, -4 }, { 11491, 10, -4 }, { -20488, 10, -4 }, { 29018, 10, -4 }, { 9586, 10, -4 }, { -12781, 10, -4 }, { -13431, 10, -4 }, { -26363, 10, -4 }, { -24578, 10, -4 }, { -10406, 10, -4 }, { -28951, 10, -4 }, { -37372, 10, -4 }, { -35614, 10, -4 }, { -10078, 10, -4 }, { 14594, 10, -4 }, { 26983, 10, -4 }, { 24496, 10, -4 }, { 17656, 10, -4 }, { -25242, 10, -4 }, { -18395, 10, -4 }, { -27798, 10, -4 }, { 35811, 10, -4 }, { 34918, 10, -4 }, { 22688, 10, -4 }, { 18508, 10, -4 }, { 11427, 10, -4 }, { 7577, 10, -4 } }, z { { -7598, 10, -4 }, { 746, 10, -3 }, { 4176, 10, -4 }, { 7494, 10, -4 }, { 20969, 10, -4 }, { -5607, 10, -4 }, { -5892, 10, -4 }, { -20284, 10, -4 }, { 1017, 10, -4 }, { 1531, 10, -4 }, { 4553, 10, -4 }, { 7247, 10, -4 }, { -3547, 10, -4 }, { -6852, 10, -4 }, { -3842, 10, -4 }, { -9545, 10, -4 }, { 10905, 10, -4 }, { -838, 10, -4 }, { -1349, 10, -4 }, { -57, 10, -3 }, { -9031, 10, -4 }, { -20567, 10, -4 }, { -26207, 10, -4 }, { -25173, 10, -4 }, { 11481, 10, -4 }, { 924, 10, -4 }, { -3975, 10, -4 }, { 13848, 10, -4 }, { -12606, 10, -4 }, { -4953, 10, -4 }, { -1133, 10, -3 }, { -16196, 10, -4 }, { 17153, 10, -4 }, { 17397, 10, -4 }, { 3272, 10, -4 }, { -9177, 10, -4 }, { 829, 10, -3 }, { 724, 10, -4 }, { -7248, 10, -4 }, { 9135, 10, -4 }, { -2075, 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 "0000795E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 264062, 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 { 20297, 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 { "12553582 1 17980495468367835602", "12616999 72 18201431519219876712", "13533116 47 18131069329721313433", "13544592 145 18335985281493209127", "13911882 115 18121797263406326202", "13955234 65 18272083916080868016", "15375358 24 18261387905588816025", "15502722 9 18342181081224133116", "1813 80 16986894345655916590", "18186145 218 18187918418557243029", "19784866 240 16773237275520411871", "20388580 30 17916593033809064582", "20645477 56 18040713680185300165", "20645477 70 18202001014566430935", "20671657 53 18126288541352480606", "21618674 68 18334852835581811268", "23402539 116 17605543564637490976", "23557571 272 17969510479400893921", "23558518 356 18198345039672958817", "23559900 14 18407759226973888126", "23596394 208 18410860945207561692", "312423 11 17846509088406370009", "34934 24 18115297999093435121", "5281201 14 18338514140640714525", "58051976 378 18261949755904398604", "59755656 215 18408044026767235844", "633830 44 18336536128497698965", "7364860 26 18410008828154714336", "81539 233 18337953506317951380", "90127 26 18187650159516928401", "9709674 26 18408601465886979119" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37612, 10, -2 }, { 1053, 10, -2 }, { 291, 10, -2 }, { 134, 10, -2 }, { 762, 10, -2 }, { 38, 10, -2 }, { -2, 10, -2 }, { -167, 10, -2 }, { -253, 10, -2 }, { -447, 10, -2 }, { -33, 10, -2 }, { -72, 10, -2 }, { 58, 10, -2 }, { 147, 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 { 718722, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2336, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 200, 49, 29, 194, 45, 176, 173, 12, 157, 155, 93, 174, 19, 209, 82, 62, 187, 202, 116, 18, 104, 107, 87, 177, 123, 219, 136, 115, 158, 64, 193, 90, 34, 188, 218, 124, 16, 96, 168, 112, 6, 198, 201, 162, 181, 31, 66, 204, 37, 135, 39, 172, 154, 24, 186, 210, 191, 21, 149, 36, 48, 109, 197, 79, 185, 178, 23, 165, 182, 99, 111, 80, 156, 97, 25, 103, 163, 164, 175, 51, 179, 76, 81, 43, 74, 206, 84, 211, 108, 61, 166, 95, 68, 126, 121, 17, 106, 20, 131, 160, 70, 153, 216, 15, 47, 189, 35, 105, 44, 205, 199, 143, 169, 7, 214, 46, 150, 212, 72, 77, 88, 146, 2, 86, 50, 148, 129, 11, 130, 138, 98, 28, 13, 71, 26, 142, 33, 73, 145, 144, 27, 38, 147, 118, 85, 114, 5, 54, 140, 113, 55, 42, 196, 180, 161, 151, 167, 41, 170, 171, 192, 203, 10, 152, 53, 159, 139, 184, 217, 59, 137, 40, 195, 58, 94, 207, 56, 133, 78, 208, 122, 57, 30, 127, 63, 8, 3, 141, 92, 183, 117, 69, 101, 60, 32, 91, 52, 213, 83, 14, 120, 110, 67, 190, 132, 125, 75, 4, 134, 22, 119, 215, 9, 128, 102, 65, 100, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.33", "10 0.08", "11 -0.14", "12 -0.15", "13 0.28", "14 -0.15", "15 0.1", "16 -0.15", "17 0.14", "19 0.23", "2 1.51", "21 0.36", "28 0.15", "3 -0.35", "31 0.15", "32 0.15", "4 -0.55", "5 -0.7", "6 -0.9", "7 0.27" } }, { 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 { 7, 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 { "4", "1 19 hydrophobe", "1 5 acceptor", "3 7 8 9 hydrophobe", "6 10 11 12 14 15 16 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }