PC-Compounds ::= { { id { id cid 25514472 }, 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 }, element { s, f, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22 }, aid2 { 7, 8, 15, 19, 34, 19, 7, 9, 7, 10, 11, 9, 13, 14, 19, 23, 24, 12, 25, 15, 16, 17, 26, 18, 27, 20, 21, 28, 18, 29, 30, 22, 31, 22, 32, 33 }, order { single, single, single, single, single, double, double, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 6, ltop 7, lbottom 10, right 11, rtop 12, rbottom 25, parity same, 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 }, conformers { { x { { 17084, 10, -4 }, { -36121, 10, -4 }, { 14405, 10, -4 }, { 5007, 10, -4 }, { 6995, 10, -4 }, { -5156, 10, -4 }, { 5371, 10, -4 }, { 25289, 10, -4 }, { 18379, 10, -4 }, { -1622, 10, -4 }, { -18642, 10, -4 }, { -23985, 10, -4 }, { 36998, 10, -4 }, { 23386, 10, -4 }, { -32602, 10, -4 }, { -20418, 10, -4 }, { 41738, 10, -4 }, { 35036, 10, -4 }, { 6068, 10, -4 }, { -37653, 10, -4 }, { -25469, 10, -4 }, { -34087, 10, -4 }, { 4385, 10, -4 }, { -10571, 10, -4 }, { -2611, 10, -3 }, { 42283, 10, -4 }, { 18228, 10, -4 }, { -13836, 10, -4 }, { 50784, 10, -4 }, { 38872, 10, -4 }, { -44362, 10, -4 }, { -22716, 10, -4 }, { -38024, 10, -4 }, { 19357, 10, -4 } }, y { { -4357, 10, -4 }, { -5204, 10, -4 }, { -45819, 10, -4 }, { -3249, 10, -3 }, { 1416, 10, -4 }, { -15247, 10, -4 }, { -6048, 10, -4 }, { 7436, 10, -4 }, { 9207, 10, -4 }, { -30034, 10, -4 }, { -12041, 10, -4 }, { 1531, 10, -4 }, { 14604, 10, -4 }, { 18488, 10, -4 }, { 4364, 10, -4 }, { 11597, 10, -4 }, { 23725, 10, -4 }, { 25658, 10, -4 }, { -35879, 10, -4 }, { 17265, 10, -4 }, { 24498, 10, -4 }, { 27333, 10, -4 }, { -30862, 10, -4 }, { -36202, 10, -4 }, { -19805, 10, -4 }, { 13147, 10, -4 }, { 20075, 10, -4 }, { 959, 10, -3 }, { 29377, 10, -4 }, { 32796, 10, -4 }, { 19469, 10, -4 }, { 32329, 10, -4 }, { 37375, 10, -4 }, { -49736, 10, -4 } }, z { { 16078, 10, -4 }, { -15037, 10, -4 }, { 75, 10, -3 }, { -15033, 10, -4 }, { -6946, 10, -4 }, { 5793, 10, -4 }, { 3728, 10, -4 }, { 6544, 10, -4 }, { -5481, 10, -4 }, { 8364, 10, -4 }, { 6027, 10, -4 }, { 4269, 10, -4 }, { 9493, 10, -4 }, { -14868, 10, -4 }, { -6326, 10, -4 }, { 13242, 10, -4 }, { 32, 10, -4 }, { -11997, 10, -4 }, { -3328, 10, -4 }, { -7948, 10, -4 }, { 11619, 10, -4 }, { 1024, 10, -4 }, { 1749, 10, -3 }, { 9769, 10, -4 }, { 7489, 10, -4 }, { 18864, 10, -4 }, { -24296, 10, -4 }, { 21659, 10, -4 }, { 2118, 10, -4 }, { -19236, 10, -4 }, { -16198, 10, -4 }, { 18623, 10, -4 }, { -237, 10, -4 }, { -6757, 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 "018551E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 554105, 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 { 35652, 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 { "10165383 225 17472199063676228321", "11370993 144 13190880052967923004", "11578080 2 11474579677850836327", "11582403 64 16053171629206767226", "11640471 11 18114173189760405592", "11725454 13 16843857950143273488", "121448 382 18201433748176164561", "12173636 292 18338800133885856684", "12539773 59 16742591979520184997", "12788726 201 17830446546707228226", "13134695 92 17615974309443686367", "133893 2 18195248819418878155", "13681431 1 17766289677779653798", "14508225 48 17117756393652946854", "14955137 171 17119476618655145739", "15490181 8 18335985285598526035", "17980427 23 17978194246006298963", "1813 80 17404870250143293919", "18981168 100 18117584863035734945", "20510252 161 18267593587807451057", "20671657 1 18051700945104528929", "20715895 44 17609190400585382789", "20775438 99 16618105311894870079", "21304303 282 17981009180520269988", "21524375 3 18261107521259628416", "21731516 1 9943520800050974545", "22149856 69 18342182125597733329", "22749437 52 18334294292291410504", "22907989 373 18050015685472791629", "23419403 2 15804476216498098650", "23557571 272 17552923236335293584", "23566358 27 18267874882902125499", "23598288 3 17900258903567542330", "26353 1 16688498279540286094", "350125 39 18264790833815833187", "352729 6 18336542823708642027", "4017518 198 18202273686063588302", "474 4 18262513689621550249", "532947 4 18268998596686867630", "7364860 26 18125437506008581843", "81228 2 17551238796974166386", "84936 182 18271802359204749937", "9981440 41 18410848880396533713" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43261, 10, -2 }, { 678, 10, -2 }, { 469, 10, -2 }, { 144, 10, -2 }, { 39, 10, -2 }, { 557, 10, -2 }, { 7, 10, -2 }, { -775, 10, -2 }, { 9, 10, -1 }, { 98, 10, -2 }, { 73, 10, -2 }, { 14, 10, -2 }, { -16, 10, -2 }, { -65, 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 { 934928, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2397, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 63, 48, 37, 89, 75, 80, 53, 99, 78, 68, 29, 106, 60, 84, 85, 72, 67, 94, 49, 71, 93, 90, 70, 98, 2, 81, 46, 44, 52, 56, 25, 50, 77, 61, 65, 76, 19, 51, 62, 101, 100, 5, 42, 87, 97, 69, 45, 91, 18, 57, 107, 33, 86, 26, 73, 54, 96, 3, 83, 15, 24, 47, 20, 32, 104, 38, 66, 55, 92, 28, 74, 43, 40, 34, 27, 64, 102, 59, 31, 105, 82, 95, 17, 23, 39, 14, 35, 79, 88, 30, 13, 21, 58, 8, 11, 9, 7, 12, 22, 103, 6, 10, 16, 4, 36, 41 } } } } }, 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 -0.08", "10 0.2", "11 -0.18", "12 0.03", "13 -0.15", "14 -0.15", "15 0.19", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.66", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "4 -0.57", "5 -0.57", "6 -0.09", "7 0.33", "8 0.04", "9 0.23" } }, { 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 { 4, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 19 anion", "5 1 5 7 8 9 rings", "6 12 15 16 20 21 22 rings", "6 8 9 13 14 17 18 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }