PC-Compounds ::= { { id { id cid 24818215 }, 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 { s, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17 }, aid2 { 16, 18, 15, 9, 15, 33, 18, 19, 6, 18, 19, 38, 19, 39, 40, 9, 10, 14, 20, 11, 21, 12, 22, 23, 13, 24, 25, 13, 26, 27, 28, 29, 30, 31, 32, 16, 17, 34, 35, 36, 37 }, order { single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 14, below 20, parity any, type tetrahedral }, tetrahedral { center 9, above 3, top 8, bottom 11, below 21, parity any, type tetrahedral }, tetrahedral { center 16, above 1, top 15, bottom 17, below 34, 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 { { -25617, 10, -4 }, { 1112, 10, -4 }, { 10119, 10, -4 }, { -23522, 10, -4 }, { -41772, 10, -4 }, { -4152, 10, -3 }, { -28763, 10, -4 }, { 25525, 10, -4 }, { 21453, 10, -4 }, { 38209, 10, -4 }, { 33089, 10, -4 }, { 4966, 10, -3 }, { 45556, 10, -4 }, { 14261, 10, -4 }, { 788, 10, -4 }, { -10272, 10, -4 }, { -6987, 10, -4 }, { -30676, 10, -4 }, { -30644, 10, -4 }, { 27672, 10, -4 }, { 18528, 10, -4 }, { 41404, 10, -4 }, { 36031, 10, -4 }, { 35473, 10, -4 }, { 30177, 10, -4 }, { 58299, 10, -4 }, { 52822, 10, -4 }, { 5379, 10, -3 }, { 43646, 10, -4 }, { 11383, 10, -4 }, { 17399, 10, -4 }, { 5362, 10, -4 }, { 9406, 10, -4 }, { -11769, 10, -4 }, { -15002, 10, -4 }, { 2178, 10, -4 }, { -5222, 10, -4 }, { -48933, 10, -4 }, { -20753, 10, -4 }, { -35171, 10, -4 } }, y { { -20463, 10, -4 }, { -16874, 10, -4 }, { -6755, 10, -4 }, { 6496, 10, -4 }, { 675, 10, -4 }, { 1385, 10, -3 }, { 3012, 10, -3 }, { 12565, 10, -4 }, { -65, 10, -3 }, { 18397, 10, -4 }, { -10618, 10, -4 }, { 8323, 10, -4 }, { -4601, 10, -4 }, { 22939, 10, -4 }, { -14453, 10, -4 }, { -19561, 10, -4 }, { -33305, 10, -4 }, { -3314, 10, -4 }, { 17228, 10, -4 }, { 10539, 10, -4 }, { 1544, 10, -4 }, { 27335, 10, -4 }, { 21608, 10, -4 }, { -13935, 10, -4 }, { -19619, 10, -4 }, { 12688, 10, -4 }, { 6128, 10, -4 }, { -11818, 10, -4 }, { -2619, 10, -4 }, { 25159, 10, -4 }, { 32309, 10, -4 }, { 19412, 10, -4 }, { -5868, 10, -4 }, { -12686, 10, -4 }, { -37, 10, -1 }, { -32841, 10, -4 }, { -40669, 10, -4 }, { 19743, 10, -4 }, { 33006, 10, -4 }, { 37521, 10, -4 } }, z { { -2188, 10, -4 }, { -13551, 10, -4 }, { 5289, 10, -4 }, { 3949, 10, -4 }, { -8554, 10, -4 }, { -6029, 10, -4 }, { 4912, 10, -4 }, { 5571, 10, -4 }, { -1286, 10, -4 }, { -862, 10, -4 }, { -167, 10, -3 }, { -1101, 10, -4 }, { -8051, 10, -4 }, { 5048, 10, -4 }, { -1501, 10, -4 }, { 7616, 10, -4 }, { 13302, 10, -4 }, { -2301, 10, -4 }, { 1408, 10, -4 }, { 16156, 10, -4 }, { -11645, 10, -4 }, { 4632, 10, -4 }, { -11131, 10, -4 }, { 8524, 10, -4 }, { -7222, 10, -4 }, { -6241, 10, -4 }, { 9171, 10, -4 }, { -7576, 10, -4 }, { -18669, 10, -4 }, { -5284, 10, -4 }, { 9775, 10, -4 }, { 10358, 10, -4 }, { 15385, 10, -4 }, { 16011, 10, -4 }, { 19789, 10, -4 }, { 19293, 10, -4 }, { 5376, 10, -4 }, { -9624, 10, -4 }, { 10437, 10, -4 }, { 222, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017AB22700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 189467, 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 { 40638, 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 { "10498660 4 18336537287696049365", "10608611 8 18267866266828282802", "11552529 35 12324249385716196793", "11578080 2 16700317862172063426", "12500047 106 18261393394668303162", "13464514 151 18196380225194401103", "14251751 93 18342734100601346885", "14251752 14 18335993021688785404", "14251757 17 18201728310239830110", "14251764 75 17839189502510711905", "14931854 50 18341608183736512821", "15196674 1 18412825789281495068", "17834072 32 18338519642662599413", "19930381 70 16682311349058979775", "20510252 161 18264209278364785475", "20645477 70 17632031814101505494", "21524375 3 18410571756343311335", "221357 26 18272931648019760013", "22182937 141 18340498811069020745", "23557571 272 18193563482578365054", "23559900 14 18272083963632112976", "351380 180 18342453763817129037", "4028521 119 18410005546593835613", "474 4 18263924345949457129", "633830 44 18339075978171199999", "9709674 26 18268147754573798754", "9981440 41 18335415772919479947" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36409, 10, -2 }, { 906, 10, -2 }, { 331, 10, -2 }, { 96, 10, -2 }, { 416, 10, -2 }, { 11, 10, -2 }, { 0, 10, 0 }, { -405, 10, -2 }, { 192, 10, -2 }, { -232, 10, -2 }, { -1, 10, 0 }, { -14, 10, -2 }, { 4, 10, -1 }, { 49, 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 { 727959, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2163, 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 { 1, 124, 71, 35, 210, 176, 181, 203, 123, 45, 120, 142, 97, 96, 224, 229, 48, 153, 175, 226, 64, 125, 146, 31, 61, 110, 90, 164, 152, 69, 9, 222, 129, 155, 27, 206, 52, 233, 235, 23, 15, 58, 136, 180, 53, 193, 2, 143, 149, 111, 98, 21, 207, 121, 178, 179, 3, 112, 228, 55, 51, 49, 168, 39, 77, 67, 147, 18, 91, 148, 158, 198, 184, 26, 100, 88, 197, 156, 128, 87, 170, 13, 81, 154, 8, 230, 213, 138, 122, 144, 56, 11, 14, 54, 188, 109, 231, 202, 95, 174, 118, 171, 140, 132, 103, 47, 133, 24, 102, 63, 212, 145, 50, 41, 104, 16, 209, 227, 85, 200, 30, 20, 134, 189, 220, 190, 93, 196, 186, 82, 101, 161, 4, 83, 157, 106, 183, 150, 25, 169, 214, 19, 225, 46, 68, 92, 166, 59, 167, 137, 172, 99, 221, 94, 177, 182, 34, 70, 208, 84, 119, 43, 29, 234, 22, 107, 36, 78, 6, 108, 10, 73, 215, 141, 232, 165, 57, 216, 163, 160, 135, 185, 28, 114, 194, 130, 86, 127, 223, 116, 79, 17, 199, 159, 42, 12, 113, 75, 201, 44, 217, 218, 60, 105, 89, 72, 131, 37, 205, 74, 32, 40, 151, 76, 204, 33, 7, 162, 187, 219, 38, 62, 65, 173, 192, 117, 139, 126, 191, 236, 115, 5, 66, 195, 211, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.28", "15 0.57", "16 0.29", "18 0.57", "19 0.27", "2 -0.57", "3 -0.73", "33 0.37", "38 0.27", "39 0.4", "4 -0.57", "40 0.4", "5 -0.71", "6 0.3", "7 -0.88", "9 0.3" } }, { 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 { 62, 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 { "8", "1 17 hydrophobe", "1 2 acceptor", "1 3 donor", "1 6 donor", "1 7 donor", "4 4 6 7 19 cation", "5 4 5 6 18 19 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 19, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }