PC-Compounds ::= { { id { id cid 4392 }, 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 }, element { p, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 5, 6, 7, 8, 12, 14, 11, 30, 13, 31, 15, 39, 40, 12, 16, 17, 17, 18, 12, 13, 24, 25, 14, 26, 15, 27, 28, 29, 18, 19, 32, 20, 22, 33, 21, 34, 22, 23, 35, 36, 37, 38 }, order { 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 24, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 9, bottom 11, below 25, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 11, bottom 14, below 26, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 15, below 27, 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 }, conformers { { x { { 46307, 10, -4 }, { 10837, 10, -4 }, { -7174, 10, -4 }, { 12381, 10, -4 }, { 36177, 10, -4 }, { 3821, 10, -3 }, { 57773, 10, -4 }, { 51332, 10, -4 }, { -9854, 10, -4 }, { -15336, 10, -4 }, { 2721, 10, -4 }, { -1394, 10, -4 }, { 15541, 10, -4 }, { 21796, 10, -4 }, { 30977, 10, -4 }, { -23578, 10, -4 }, { -5416, 10, -4 }, { -26744, 10, -4 }, { -33187, 10, -4 }, { -40248, 10, -4 }, { -50066, 10, -4 }, { -46577, 10, -4 }, { -64479, 10, -4 }, { 4749, 10, -4 }, { -6768, 10, -4 }, { 21862, 10, -4 }, { 27152, 10, -4 }, { 25463, 10, -4 }, { 39206, 10, -4 }, { -8566, 10, -4 }, { 20784, 10, -4 }, { 5081, 10, -4 }, { -30525, 10, -4 }, { -42927, 10, -4 }, { -54322, 10, -4 }, { -68393, 10, -4 }, { -70421, 10, -4 }, { -65876, 10, -4 }, { 42109, 10, -4 }, { 65704, 10, -4 } }, y { { 15557, 10, -4 }, { -6862, 10, -4 }, { -28216, 10, -4 }, { -3676, 10, -3 }, { 4374, 10, -4 }, { 21891, 10, -4 }, { 6661, 10, -4 }, { 25473, 10, -4 }, { 431, 10, -4 }, { 21372, 10, -4 }, { -18924, 10, -4 }, { -11159, 10, -4 }, { -25524, 10, -4 }, { -14668, 10, -4 }, { -5364, 10, -4 }, { 806, 10, -4 }, { 12969, 10, -4 }, { 13966, 10, -4 }, { -8961, 10, -4 }, { 17787, 10, -4 }, { 8148, 10, -4 }, { -4983, 10, -4 }, { 11987, 10, -4 }, { -12199, 10, -4 }, { -17407, 10, -4 }, { -29045, 10, -4 }, { -18811, 10, -4 }, { -241, 10, -4 }, { -11047, 10, -4 }, { -34415, 10, -4 }, { -40462, 10, -4 }, { 15421, 10, -4 }, { -19167, 10, -4 }, { 27997, 10, -4 }, { -12364, 10, -4 }, { 10062, 10, -4 }, { 6315, 10, -4 }, { 22598, 10, -4 }, { 29492, 10, -4 }, { 11157, 10, -4 } }, z { { 493, 10, -4 }, { 10598, 10, -4 }, { -12022, 10, -4 }, { 4805, 10, -4 }, { 6366, 10, -4 }, { -11991, 10, -4 }, { -6639, 10, -4 }, { 10575, 10, -4 }, { 1559, 10, -4 }, { -361, 10, -3 }, { -8098, 10, -4 }, { 4317, 10, -4 }, { -3415, 10, -4 }, { 5287, 10, -4 }, { -2515, 10, -4 }, { 1724, 10, -4 }, { -1683, 10, -4 }, { -1532, 10, -4 }, { 4366, 10, -4 }, { -2243, 10, -4 }, { 37, 10, -3 }, { 3615, 10, -4 }, { -326, 10, -4 }, { -16513, 10, -4 }, { 11548, 10, -4 }, { -11616, 10, -4 }, { 13904, 10, -4 }, { -10459, 10, -4 }, { -6958, 10, -4 }, { -4662, 10, -4 }, { 8008, 10, -4 }, { -2552, 10, -4 }, { 6864, 10, -4 }, { -4785, 10, -4 }, { 5595, 10, -4 }, { -10365, 10, -4 }, { 6919, 10, -4 }, { 2002, 10, -4 }, { -1681, 10, -3 }, { -10257, 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 "0000112800000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 176351, 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 { 66128, 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 { "10090160 65 18260543433282363239", "10493431 412 18340202007127449720", "10835480 77 18261668157181011637", "10906281 52 18262816102969926321", "11578080 2 16372393793370592677", "12730499 353 18410581660316265658", "12788726 201 17320997764231757170", "13583140 156 17170088392606151058", "13955234 65 18265335006019496186", "14341114 328 17748821929896304896", "14528608 73 18342174466536660341", "1454969 45 18340203107203645103", "146900 427 18343306942196786609", "14787075 74 18412541041982738643", "14790565 3 18339928207236581345", "15196674 1 18409167701194865819", "15375358 24 18334577889672535891", "15961568 22 18113340777748572285", "17980427 23 17386013930711617167", "19591789 44 18122908891447735961", "19784866 170 18408045113040247875", "22620623 9 16915933170241973366", "23227448 37 18198902711464578684", "23558518 356 17764030168884677625", "23559900 14 18049435942482527427", "239999 70 18199752435989247823", "34797466 226 17917716781889949029", "34934 24 18408882924063797611", "350125 39 18337108973987477514", "44154327 71 18412261722736582806", "474 4 18186807980347926116", "5104073 3 18116719517547063417", "621550 34 18188767241306825109", "6442390 28 18411136974176790346", "67856867 119 18263074435987866426", "7808743 9 18267297832550128624", "9709674 26 17979920415465774871", "9981440 41 18260832634805377194", "9999458 23 18335984160612805262" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42613, 10, -2 }, { 1205, 10, -2 }, { 32, 10, -1 }, { 89, 10, -2 }, { 162, 10, -2 }, { 162, 10, -2 }, { -4, 10, -2 }, { -93, 10, -1 }, { 3, 10, -1 }, { -275, 10, -2 }, { -31, 10, -2 }, { -52, 10, -2 }, { 6, 10, -2 }, { 24, 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 { 900384, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2432, 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 { 4, 134, 59, 44, 22, 84, 171, 61, 174, 89, 63, 62, 96, 110, 103, 182, 114, 146, 60, 70, 183, 168, 2, 92, 45, 193, 165, 138, 150, 30, 93, 172, 152, 124, 104, 101, 87, 131, 109, 83, 155, 180, 65, 18, 144, 164, 20, 99, 46, 170, 167, 126, 154, 136, 8, 21, 196, 127, 97, 139, 115, 184, 145, 5, 192, 191, 54, 187, 74, 111, 195, 40, 175, 24, 52, 148, 28, 81, 29, 188, 142, 66, 6, 189, 112, 47, 13, 100, 143, 132, 120, 43, 149, 166, 159, 86, 72, 35, 11, 36, 95, 9, 179, 181, 19, 140, 37, 130, 27, 80, 122, 90, 68, 51, 178, 75, 116, 57, 107, 151, 38, 157, 135, 163, 71, 129, 10, 39, 106, 12, 85, 161, 190, 160, 15, 67, 26, 113, 23, 177, 41, 3, 69, 16, 105, 49, 98, 77, 94, 197, 7, 186, 137, 88, 32, 58, 173, 64, 31, 118, 55, 176, 34, 141, 162, 1, 121, 79, 117, 125, 194, 56, 128, 153, 73, 158, 48, 147, 14, 53, 82, 25, 76, 33, 102, 156, 17, 42, 123, 185, 133, 169, 50, 91, 108, 78, 119 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.51", "10 -0.57", "11 0.28", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 -0.15", "17 0.04", "18 0.23", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.14", "22 -0.15", "23 0.14", "3 -0.68", "30 0.4", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.5", "4 -0.68", "40 0.5", "5 -0.55", "6 -0.77", "7 -0.77", "8 -0.7", "9 0.05" } }, { 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 { 5, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 9 10 17 cation", "4 1 6 7 8 anion", "5 2 11 12 13 14 rings", "5 9 10 16 17 18 rings", "6 16 18 19 20 21 22 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }