PC-Compounds ::= { { id { id cid 6456062 }, 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 }, element { br, cl, cl, cl, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 5, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 33, 33, 34, 34, 35, 35, 36, 36 }, aid2 { 23, 29, 32, 37, 6, 7, 10, 15, 17, 20, 12, 38, 14, 17, 39, 13, 18, 17, 19, 16, 21, 25, 26, 20, 24, 22, 40, 23, 41, 27, 28, 42, 23, 43, 29, 44, 30, 45, 31, 46, 33, 34, 29, 47, 32, 48, 32, 49, 35, 50, 36, 51, 37, 52, 37, 53 }, order { single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { -20237, 10, -4 }, { 41699, 10, -4 }, { 8168, 10, -4 }, { 70622, 10, -4 }, { -46158, 10, -4 }, { -48226, 10, -4 }, { -56123, 10, -4 }, { -21062, 10, -4 }, { 1835, 10, -3 }, { -42614, 10, -4 }, { -1932, 10, -4 }, { -37209, 10, -4 }, { -24367, 10, -4 }, { 8516, 10, -4 }, { -30789, 10, -4 }, { 2169, 10, -3 }, { -15646, 10, -4 }, { -45162, 10, -4 }, { -19136, 10, -4 }, { 25246, 10, -4 }, { 5522, 10, -4 }, { -40101, 10, -4 }, { -27088, 10, -4 }, { 32042, 10, -4 }, { -21298, 10, -4 }, { -28587, 10, -4 }, { 36297, 10, -4 }, { 15787, 10, -4 }, { 29046, 10, -4 }, { -9185, 10, -4 }, { -16474, 10, -4 }, { -6772, 10, -4 }, { 39968, 10, -4 }, { 43241, 10, -4 }, { 50583, 10, -4 }, { 53858, 10, -4 }, { 57528, 10, -4 }, { -39223, 10, -4 }, { 972, 10, -4 }, { -55385, 10, -4 }, { -9229, 10, -4 }, { -443, 10, -3 }, { -46441, 10, -4 }, { 4245, 10, -3 }, { -22941, 10, -4 }, { -36008, 10, -4 }, { 13318, 10, -4 }, { -1702, 10, -4 }, { -14731, 10, -4 }, { 3454, 10, -3 }, { 40561, 10, -4 }, { 53273, 10, -4 }, { 59186, 10, -4 } }, y { { -38329, 10, -4 }, { 46346, 10, -4 }, { -14613, 10, -4 }, { -27294, 10, -4 }, { 7162, 10, -4 }, { 20195, 10, -4 }, { -3235, 10, -4 }, { 21157, 10, -4 }, { -8462, 10, -4 }, { 9248, 10, -4 }, { 7504, 10, -4 }, { -1797, 10, -4 }, { -165, 10, -3 }, { 16553, 10, -4 }, { 1, 10, -1 }, { 12595, 10, -4 }, { 10211, 10, -4 }, { -13066, 10, -4 }, { -12309, 10, -4 }, { -1813, 10, -4 }, { 30075, 10, -4 }, { -23955, 10, -4 }, { -23577, 10, -4 }, { 21455, 10, -4 }, { 9964, 10, -4 }, { -12653, 10, -4 }, { -8032, 10, -4 }, { 39287, 10, -4 }, { 34976, 10, -4 }, { 5109, 10, -4 }, { -17508, 10, -4 }, { -8627, 10, -4 }, { -3383, 10, -4 }, { -18644, 10, -4 }, { -9341, 10, -4 }, { -246, 10, -2 }, { -19947, 10, -4 }, { 18533, 10, -4 }, { -2205, 10, -4 }, { -13495, 10, -4 }, { -12114, 10, -4 }, { 34266, 10, -4 }, { -32642, 10, -4 }, { 18348, 10, -4 }, { 20691, 10, -4 }, { -19736, 10, -4 }, { 49795, 10, -4 }, { 12148, 10, -4 }, { -28236, 10, -4 }, { 4564, 10, -4 }, { -22378, 10, -4 }, { -5678, 10, -4 }, { -32851, 10, -4 } }, z { { -34086, 10, -4 }, { -3696, 10, -4 }, { 35885, 10, -4 }, { 17392, 10, -4 }, { 13768, 10, -4 }, { 198, 10, -2 }, { 15485, 10, -4 }, { -12147, 10, -4 }, { -19636, 10, -4 }, { -2947, 10, -4 }, { -12574, 10, -4 }, { -10259, 10, -4 }, { -15313, 10, -4 }, { -1049, 10, -3 }, { 20021, 10, -4 }, { -10015, 10, -4 }, { -13262, 10, -4 }, { -12351, 10, -4 }, { -22372, 10, -4 }, { -11761, 10, -4 }, { -8823, 10, -4 }, { -19452, 10, -4 }, { -2446, 10, -3 }, { -7967, 10, -4 }, { 24583, 10, -4 }, { 20222, 10, -4 }, { -4641, 10, -4 }, { -673, 10, -3 }, { -6304, 10, -4 }, { 29512, 10, -4 }, { 25149, 10, -4 }, { 29793, 10, -4 }, { 7988, 10, -4 }, { -10454, 10, -4 }, { 14801, 10, -4 }, { -3643, 10, -4 }, { 8985, 10, -4 }, { -5744, 10, -4 }, { -13041, 10, -4 }, { -8705, 10, -4 }, { -26802, 10, -4 }, { -8998, 10, -4 }, { -21028, 10, -4 }, { -8025, 10, -4 }, { 24349, 10, -4 }, { 16681, 10, -4 }, { -5439, 10, -4 }, { 33065, 10, -4 }, { 25307, 10, -4 }, { 13028, 10, -4 }, { -20304, 10, -4 }, { 24676, 10, -4 }, { -83, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "006282FE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1112755, 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 { 55841, 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 { "11434127 23 10665814130743540016", "12156800 1 17551470446420222449", "12655364 131 18269552909856513952", "12712778 12 17346588690713921615", "13583140 156 17910140193170903313", "14114206 34 17314492765272343884", "14279260 333 17606956193031510562", "14844126 61 18048580548485035372", "14910302 57 16950569938458594473", "15297060 5 15264854772939817229", "17809404 112 14979961380181367597", "19315092 285 17841980371715476383", "20764821 26 17458907157891775090", "21033648 29 17344356544633594968", "21796203 349 18264230066317253562", "23559900 14 17313109674039183212", "35225 105 14732323509039157935", "45266715 3 17460294758482432883", "469060 322 18270111315328308286", "508706 21 16009026254299554867" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7434, 10, -1 }, { 1246, 10, -2 }, { 46, 10, -1 }, { 378, 10, -2 }, { 1009, 10, -2 }, { 246, 10, -2 }, { 256, 10, -2 }, { -655, 10, -2 }, { 335, 10, -2 }, { 46, 10, -1 }, { -329, 10, -2 }, { -287, 10, -2 }, { -219, 10, -2 }, { -497, 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 { 1579693, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4249, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 28, 9, 128, 114, 34, 152, 67, 144, 72, 63, 142, 163, 80, 138, 78, 91, 155, 104, 30, 168, 26, 33, 102, 93, 159, 124, 111, 131, 64, 86, 27, 14, 106, 139, 167, 61, 118, 97, 134, 60, 92, 40, 158, 116, 117, 162, 19, 153, 42, 115, 110, 170, 96, 89, 157, 169, 107, 12, 35, 29, 50, 146, 125, 165, 87, 122, 121, 57, 150, 83, 166, 127, 8, 79, 85, 171, 24, 10, 149, 81, 119, 17, 45, 36, 160, 120, 7, 145, 147, 154, 66, 141, 137, 123, 53, 90, 109, 164, 103, 70, 56, 22, 148, 41, 130, 140, 77, 32, 44, 156, 105, 161, 82, 88, 143, 16, 136, 38, 101, 133, 135, 76, 4, 112, 94, 126, 151, 65, 52, 100, 132, 20, 74, 54, 51, 18, 108, 69, 95, 31, 5, 68, 55, 59, 75, 73, 113, 48, 49, 15, 47, 58, 129, 99, 37, 84, 13, 71, 25, 23, 98, 43, 62, 1, 6, 21, 3, 46, 39, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.11", "10 -0.76", "11 -0.55", "12 0.2", "13 0.09", "14 0.12", "15 -0.01", "16 0.09", "17 0.54", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.4", "21 -0.15", "22 -0.15", "23 0.11", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.09", "28 -0.15", "29 0.18", "3 -0.18", "30 -0.15", "31 -0.15", "32 0.18", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.18", "38 0.42", "39 0.37", "4 -0.18", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 1.45", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.65", "7 -0.65", "8 -0.57", "9 -0.57" } }, { 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 { 8, 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 { "11", "1 1 hydrophobe", "1 10 donor", "1 11 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 12 13 18 19 22 23 rings", "6 14 16 21 24 28 29 rings", "6 15 25 26 30 31 32 rings", "6 27 33 34 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }