PC-Compounds ::= { { id { id cid 70611666 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 14, 13, 15, 32, 15, 16, 19, 38, 19, 10, 13, 14, 11, 16, 30, 11, 12, 25, 13, 26, 27, 28, 15, 29, 17, 18, 19, 31, 20, 21, 22, 33, 23, 34, 24, 35, 24, 36, 37 }, order { single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 12, below 25, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 10, bottom 13, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 8, bottom 15, below 29, parity any, type tetrahedral }, tetrahedral { center 17, above 16, top 18, bottom 19, below 31, 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 }, conformers { { x { { 29908, 10, -4 }, { 28127, 10, -4 }, { 61792, 10, -4 }, { 54423, 10, -4 }, { -11707, 10, -4 }, { -44497, 10, -4 }, { -32937, 10, -4 }, { 31299, 10, -4 }, { 332, 10, -4 }, { 19992, 10, -4 }, { 13411, 10, -4 }, { 14988, 10, -4 }, { 25303, 10, -4 }, { 39037, 10, -4 }, { 52293, 10, -4 }, { -11325, 10, -4 }, { -23782, 10, -4 }, { -29866, 10, -4 }, { -33968, 10, -4 }, { -2583, 10, -3 }, { -39484, 10, -4 }, { -31412, 10, -4 }, { -45067, 10, -4 }, { -41031, 10, -4 }, { 22953, 10, -4 }, { 13558, 10, -4 }, { 1041, 10, -3 }, { 79, 10, -2 }, { 3992, 10, -3 }, { -438, 10, -4 }, { -20823, 10, -4 }, { 70622, 10, -4 }, { -18322, 10, -4 }, { -42693, 10, -4 }, { -2826, 10, -3 }, { -5253, 10, -3 }, { -4537, 10, -3 }, { -50958, 10, -4 } }, y { { -21324, 10, -4 }, { 20925, 10, -4 }, { -11588, 10, -4 }, { -221, 10, -3 }, { 9232, 10, -4 }, { 19343, 10, -4 }, { 28883, 10, -4 }, { 4457, 10, -4 }, { 1274, 10, -3 }, { 1467, 10, -4 }, { 14357, 10, -4 }, { -12348, 10, -4 }, { 1478, 10, -3 }, { -6321, 10, -4 }, { -6345, 10, -4 }, { 10273, 10, -4 }, { 902, 10, -3 }, { -4849, 10, -4 }, { 20055, 10, -4 }, { -15138, 10, -4 }, { -7277, 10, -4 }, { -27856, 10, -4 }, { -19993, 10, -4 }, { -30283, 10, -4 }, { 2164, 10, -4 }, { 22836, 10, -4 }, { -17632, 10, -4 }, { -12114, 10, -4 }, { -5122, 10, -4 }, { 13437, 10, -4 }, { 10404, 10, -4 }, { -11683, 10, -4 }, { -1338, 10, -3 }, { 519, 10, -4 }, { -3587, 10, -3 }, { -21895, 10, -4 }, { -40187, 10, -4 }, { 2656, 10, -3 } }, z { { -623, 10, -4 }, { -16217, 10, -4 }, { -6572, 10, -4 }, { 12853, 10, -4 }, { 16933, 10, -4 }, { -10125, 10, -4 }, { 6867, 10, -4 }, { 307, 10, -4 }, { -26, 10, -2 }, { 9221, 10, -4 }, { 365, 10, -3 }, { 5214, 10, -4 }, { -6186, 10, -4 }, { -5197, 10, -4 }, { 1552, 10, -4 }, { 4687, 10, -4 }, { -4066, 10, -4 }, { -2655, 10, -4 }, { -1548, 10, -4 }, { -11163, 10, -4 }, { 7151, 10, -4 }, { -9868, 10, -4 }, { 8448, 10, -4 }, { -63, 10, -4 }, { 19759, 10, -4 }, { 10605, 10, -4 }, { 13618, 10, -4 }, { -3105, 10, -4 }, { -16034, 10, -4 }, { -12717, 10, -4 }, { -14562, 10, -4 }, { -2301, 10, -4 }, { -18822, 10, -4 }, { 14003, 10, -4 }, { -16486, 10, -4 }, { 16105, 10, -4 }, { 954, 10, -4 }, { -8578, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043572D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 575391, 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 { 70226, 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 { "10616163 171 18411982455521125623", "107951 10 17895474714269990931", "11796584 16 18341894035637844658", "11809386 21 18259977180562726619", "12553582 1 18124029298434252879", "12633257 1 17417544630304449939", "12643181 29 18196093244797812510", "12714826 92 18201725102178971249", "12760667 363 18342454885558305023", "13167823 11 18408324406152460028", "13583140 156 17774990311069724600", "14251751 18 18341612641896312674", "14251751 93 18410011026940794451", "14251764 30 18044102486802656003", "17349148 13 18187362151657161786", "17492 89 18336829809075353311", "17780758 139 17703796915774932531", "19141452 34 18337674088029520132", "20291156 8 18340768247089071283", "20626108 58 18187351139461209152", "20681677 155 18269551650433934081", "21709351 56 18113618984618576060", "221490 88 18339080492408388808", "22393880 68 18333443236163161080", "22950370 63 18121508109771719707", "23402539 116 17748825181666452480", "23559900 14 18271230690520686104", "23598288 3 18201999958310275557", "3004659 81 18188483683250136347", "312423 11 18187374275785602061", "4214541 1 18409166593362601669", "44062 13 18408039593891124117", "463206 1 18194965377374110803", "5104073 3 18413385449717340312", "559249 180 18335415717068443481", "58051976 100 18408039589723056197", "633830 44 16950567687627225668", "7970288 3 18123185977079477855", "9709674 26 18188494712625594673" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45258, 10, -2 }, { 119, 10, -1 }, { 314, 10, -2 }, { 115, 10, -2 }, { 902, 10, -2 }, { 28, 10, -2 }, { -2, 10, -2 }, { 474, 10, -2 }, { 16, 10, -2 }, { -375, 10, -2 }, { 46, 10, -2 }, { -2, 10, -2 }, { -13, 10, -2 }, { -31, 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 { 957218, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2544, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 206, 161, 111, 158, 65, 151, 66, 75, 156, 124, 181, 70, 64, 14, 222, 53, 224, 182, 176, 201, 50, 43, 168, 192, 21, 136, 174, 213, 179, 193, 40, 100, 108, 83, 73, 171, 228, 93, 211, 173, 132, 208, 80, 41, 207, 210, 123, 172, 217, 69, 92, 223, 186, 29, 194, 110, 27, 215, 220, 188, 58, 98, 113, 129, 159, 89, 197, 118, 72, 84, 149, 167, 20, 180, 183, 4, 115, 216, 5, 134, 54, 177, 189, 128, 2, 227, 106, 13, 81, 114, 60, 67, 126, 165, 11, 31, 141, 225, 157, 119, 59, 205, 135, 145, 78, 139, 138, 88, 131, 209, 95, 57, 219, 226, 23, 71, 38, 74, 86, 155, 130, 37, 99, 24, 169, 82, 125, 163, 166, 152, 146, 25, 19, 133, 45, 203, 6, 51, 137, 140, 52, 218, 198, 127, 39, 7, 44, 196, 221, 77, 32, 190, 16, 212, 42, 112, 22, 68, 164, 160, 10, 195, 3, 154, 46, 116, 199, 90, 107, 79, 204, 28, 18, 15, 121, 63, 101, 214, 144, 122, 178, 26, 49, 36, 8, 162, 103, 142, 55, 148, 105, 117, 17, 30, 147, 187, 91, 34, 87, 96, 150, 143, 200, 185, 109, 202, 62, 120, 153, 104, 85, 33, 94, 47, 184, 97, 9, 76, 12, 102, 170, 61, 191, 35, 175, 56, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.46", "10 0.22", "11 0.28", "12 0.23", "13 0.58", "14 0.59", "15 0.66", "16 0.57", "17 0.27", "18 -0.14", "19 0.66", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.65", "30 0.37", "32 0.5", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.5", "4 -0.57", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.59", "9 -0.65" } }, { 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 { 68, 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 { "13", "1 17 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 3 4 15 anion", "3 6 7 19 anion", "4 8 10 11 13 rings", "6 18 20 21 22 23 24 rings", "7 1 8 10 11 12 13 14 rings" } } }, count { heavy-atom 24, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }