PC-Compounds ::= { { id { id cid 46942956 }, 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, f, f, f, f, f, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25 }, aid2 { 11, 17, 19, 23, 26, 26, 26, 9, 33, 11, 13, 10, 11, 12, 14, 15, 27, 28, 29, 16, 17, 19, 30, 20, 31, 18, 22, 32, 21, 34, 23, 23, 35, 24, 26, 25, 36, 25, 37, 38 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 11, below 12, 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 { { -12092, 10, -4 }, { -66892, 10, -4 }, { -6113, 10, -3 }, { 63668, 10, -4 }, { 47727, 10, -4 }, { 4521, 10, -3 }, { -26127, 10, -4 }, { 348, 10, -3 }, { -20213, 10, -4 }, { -31403, 10, -4 }, { -8987, 10, -4 }, { -166, 10, -2 }, { 11239, 10, -4 }, { -44384, 10, -4 }, { -28465, 10, -4 }, { 2538, 10, -3 }, { 4573, 10, -4 }, { 3069, 10, -3 }, { -54426, 10, -4 }, { -38508, 10, -4 }, { 44426, 10, -4 }, { 33809, 10, -4 }, { -51489, 10, -4 }, { 52855, 10, -4 }, { 47546, 10, -4 }, { 50112, 10, -4 }, { -9471, 10, -4 }, { -1203, 10, -3 }, { -2547, 10, -3 }, { -47093, 10, -4 }, { -18407, 10, -4 }, { 8285, 10, -4 }, { -19166, 10, -4 }, { 24233, 10, -4 }, { -36225, 10, -4 }, { 30077, 10, -4 }, { 63582, 10, -4 }, { 54116, 10, -4 } }, y { { 22052, 10, -4 }, { 2562, 10, -4 }, { -19725, 10, -4 }, { -17627, 10, -4 }, { -20572, 10, -4 }, { -27483, 10, -4 }, { 17135, 10, -4 }, { 6619, 10, -4 }, { 5806, 10, -4 }, { -1174, 10, -4 }, { 10572, 10, -4 }, { -3826, 10, -4 }, { 13089, 10, -4 }, { 3931, 10, -4 }, { -12545, 10, -4 }, { 10785, 10, -4 }, { 21836, 10, -4 }, { -1616, 10, -4 }, { -2336, 10, -4 }, { -18814, 10, -4 }, { -3851, 10, -4 }, { 20956, 10, -4 }, { -13709, 10, -4 }, { 6319, 10, -4 }, { 18723, 10, -4 }, { -17107, 10, -4 }, { 969, 10, -4 }, { -13111, 10, -4 }, { -6359, 10, -4 }, { 12756, 10, -4 }, { -16652, 10, -4 }, { 27923, 10, -4 }, { 21236, 10, -4 }, { -9657, 10, -4 }, { -27666, 10, -4 }, { 30806, 10, -4 }, { 479, 10, -3 }, { 26653, 10, -4 } }, z { { -7357, 10, -4 }, { -1933, 10, -4 }, { -16689, 10, -4 }, { 847, 10, -4 }, { 15338, 10, -4 }, { -5064, 10, -4 }, { 20371, 10, -4 }, { 6339, 10, -4 }, { 13377, 10, -4 }, { 5157, 10, -4 }, { 5014, 10, -4 }, { 25172, 10, -4 }, { -3081, 10, -4 }, { 5303, 10, -4 }, { -2369, 10, -4 }, { -4049, 10, -4 }, { -11401, 10, -4 }, { -505, 10, -4 }, { -2076, 10, -4 }, { -9746, 10, -4 }, { -1448, 10, -4 }, { -8536, 10, -4 }, { -96, 10, -2 }, { -5934, 10, -4 }, { -9476, 10, -4 }, { 2344, 10, -4 }, { 31988, 10, -4 }, { 21581, 10, -4 }, { 31103, 10, -4 }, { 11012, 10, -4 }, { -2605, 10, -4 }, { -1953, 10, -3 }, { 25794, 10, -4 }, { 2967, 10, -4 }, { -15608, 10, -4 }, { -11217, 10, -4 }, { -6732, 10, -4 }, { -12928, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC4AEC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 572712, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10 15 14764620911654203418", "10447042 23 18334857238423994876", "105312 117 15213290972121609571", "10622 236 18270666696911564487", "10693767 8 18262224603936813619", "11545043 162 15338296562281394068", "11796584 16 17917437578787115535", "12107183 9 17981620259972656264", "12236239 1 18341897411239533209", "12523318 42 17346596357135222763", "12596602 18 17489871523329086218", "12633257 1 17202784668791960545", "12839892 36 17703794690965893110", "12895836 83 13479142305986454338", "12925494 130 11382739700814035475", "13004483 165 18343297076551665533", "13533116 47 18411982481417413080", "13544653 18 18186814577644812476", "13782708 43 14475867154888395836", "14251752 14 18410852136620261285", "14347332 77 18262232227171110292", "14429115 67 18343026579431911134", "1454969 45 18334580183660007716", "15119646 104 18342178856193872383", "15163728 17 13479677687146137207", "15183329 4 18409445899728702013", "15188451 53 17917987252891285226", "15250474 111 18343303673605595006", "15420108 30 17692821384954633585", "17349148 13 18202009845092790949", "17857418 61 18412826884856565800", "18222031 100 18273224101276134476", "19958102 18 16733257976193373359", "200 152 18411425046075561577", "20028762 73 18343582907063486838", "20511986 3 18270952544116703652", "20645477 70 17967537895690826376", "21049683 118 15262887570908331059", "21304303 282 17129310741218105313", "21521239 73 18188202204374175459", "21728266 224 17989489623685183065", "21756936 100 8142075459960219056", "22061861 79 17748827431627993839", "22079108 93 11024106547020718173", "22224240 67 12247681574276526357", "23522609 53 18126316166182040041", "23536364 44 17458890553775471885", "23559900 14 17845929762196680921", "23569914 152 16958401532213917031", "23569943 247 17969216746751675323", "23622692 118 18409445856774033388", "2838139 119 12829474996186198959", "2871803 45 17748547030984061392", "3004659 81 18408321086327454006", "314194 84 18338525230283052952", "3411729 13 16701163361308587640", "3472631 163 11314025768679710955", "34797466 226 15502669229295199134", "3729539 64 16805875183201239763", "3882209 13 16448374376494285466", "4015057 19 18114188591465993985", "46194498 28 16155415288124090709", "463206 1 18336266824741419498", "5104073 3 17130995424827554067", "5283384 97 18334572430473930666", "5326457 24 18342740710608795399", "559249 180 18343300349817534703", "59682541 52 17676472939660485095", "960060 61 18041003968350337532", "9709674 26 18040445382279153328" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4917, 10, -1 }, { 1544, 10, -2 }, { 259, 10, -2 }, { 15, 10, -1 }, { 21, 10, -2 }, { 47, 10, -2 }, { 76, 10, -2 }, { 841, 10, -2 }, { -395, 10, -2 }, { -267, 10, -2 }, { -6, 10, -1 }, { 153, 10, -2 }, { 15, 10, -2 }, { -228, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1068834, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2737, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 69, 110, 146, 38, 65, 126, 135, 158, 33, 145, 88, 37, 111, 103, 160, 84, 166, 73, 140, 55, 165, 6, 68, 31, 39, 161, 120, 162, 60, 48, 134, 155, 67, 125, 156, 102, 113, 96, 66, 17, 36, 71, 148, 138, 23, 150, 80, 144, 167, 154, 92, 128, 85, 27, 99, 132, 94, 90, 13, 164, 74, 139, 46, 153, 70, 15, 30, 97, 81, 79, 2, 12, 87, 89, 168, 137, 101, 151, 119, 44, 3, 26, 136, 116, 147, 72, 130, 22, 83, 59, 61, 163, 16, 4, 34, 133, 86, 157, 42, 58, 63, 143, 41, 152, 117, 53, 118, 35, 123, 141, 64, 115, 122, 82, 57, 142, 52, 127, 8, 32, 112, 14, 109, 95, 5, 21, 93, 129, 43, 91, 159, 75, 18, 7, 131, 25, 124, 100, 105, 56, 45, 54, 98, 19, 107, 149, 24, 49, 29, 20, 121, 47, 77, 62, 106, 114, 104, 40, 50, 78, 76, 11, 51, 28, 108, 9, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 -0.14", "11 0.2", "13 0.17", "14 -0.15", "15 -0.15", "16 0.05", "17 -0.11", "18 -0.15", "19 0.19", "2 -0.19", "20 -0.15", "21 -0.14", "22 -0.15", "23 0.19", "24 -0.15", "25 -0.15", "26 1.16", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.68", "8 -0.57", "9 0.6" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "6", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "5 1 8 11 13 17 rings", "6 10 14 15 19 20 23 rings", "6 16 18 21 22 24 25 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }