PC-Compounds ::= { { id { id cid 60353345 }, 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, 41, 42, 43, 44, 45, 46, 47, 48 }, element { s, o, o, n, n, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 9, 15, 12, 16, 8, 12, 14, 7, 13, 16, 7, 9, 27, 28, 29, 30, 10, 31, 32, 18, 33, 11, 34, 35, 12, 36, 37, 15, 21, 19, 20, 23, 17, 19, 22, 38, 39, 40, 41, 24, 42, 25, 43, 24, 44, 26, 45, 46, 26, 47, 48 }, order { single, single, double, 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, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 1, top 6, bottom 18, below 33, 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, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -31153, 10, -4 }, { 26818, 10, -4 }, { -11216, 10, -4 }, { 38448, 10, -4 }, { -17323, 10, -4 }, { -6255, 10, -4 }, { -13265, 10, -4 }, { 5237, 10, -3 }, { -13391, 10, -4 }, { 58645, 10, -4 }, { 50565, 10, -4 }, { 36843, 10, -4 }, { -30711, 10, -4 }, { 2827, 10, -3 }, { -37599, 10, -4 }, { -859, 10, -3 }, { 5217, 10, -4 }, { -7292, 10, -4 }, { 15169, 10, -4 }, { 31419, 10, -4 }, { -37593, 10, -4 }, { 8367, 10, -4 }, { -50968, 10, -4 }, { 21467, 10, -4 }, { -50765, 10, -4 }, { -57476, 10, -4 }, { -5302, 10, -4 }, { 4016, 10, -4 }, { -6492, 10, -4 }, { -22007, 10, -4 }, { 56684, 10, -4 }, { 53618, 10, -4 }, { -12304, 10, -4 }, { 57308, 10, -4 }, { 69351, 10, -4 }, { 54433, 10, -4 }, { 50157, 10, -4 }, { -813, 10, -3 }, { -12107, 10, -4 }, { 3359, 10, -4 }, { 12164, 10, -4 }, { 41468, 10, -4 }, { -33169, 10, -4 }, { 689, 10, -4 }, { -56514, 10, -4 }, { 23918, 10, -4 }, { -55802, 10, -4 }, { -67751, 10, -4 } }, y { { -23585, 10, -4 }, { -16855, 10, -4 }, { 18792, 10, -4 }, { -676, 10, -4 }, { 6231, 10, -4 }, { -12852, 10, -4 }, { 643, 10, -4 }, { 1302, 10, -4 }, { -22642, 10, -4 }, { -12332, 10, -4 }, { -18269, 10, -4 }, { -12222, 10, -4 }, { 3247, 10, -4 }, { 8632, 10, -4 }, { -8811, 10, -4 }, { 13799, 10, -4 }, { 15818, 10, -4 }, { -36599, 10, -4 }, { 6712, 10, -4 }, { 19661, 10, -4 }, { 13268, 10, -4 }, { 26848, 10, -4 }, { -10257, 10, -4 }, { 2877, 10, -3 }, { 11569, 10, -4 }, { -192, 10, -4 }, { -17205, 10, -4 }, { -11557, 10, -4 }, { 761, 10, -3 }, { 42, 10, -4 }, { 8769, 10, -4 }, { 4387, 10, -4 }, { -19414, 10, -4 }, { -18429, 10, -4 }, { -11811, 10, -4 }, { -15151, 10, -4 }, { -29175, 10, -4 }, { -40625, 10, -4 }, { -43626, 10, -4 }, { -36309, 10, -4 }, { -1594, 10, -4 }, { 21663, 10, -4 }, { 2302, 10, -3 }, { 34007, 10, -4 }, { -19417, 10, -4 }, { 37374, 10, -4 }, { 19544, 10, -4 }, { -1567, 10, -4 } }, z { { -10212, 10, -4 }, { 15486, 10, -4 }, { 15097, 10, -4 }, { 234, 10, -3 }, { -3939, 10, -4 }, { -15505, 10, -4 }, { -16928, 10, -4 }, { -1204, 10, -4 }, { -6155, 10, -4 }, { 817, 10, -4 }, { 12182, 10, -4 }, { 10248, 10, -4 }, { 669, 10, -4 }, { -1293, 10, -4 }, { -2137, 10, -4 }, { 4157, 10, -4 }, { -456, 10, -4 }, { -7301, 10, -4 }, { 3096, 10, -4 }, { -9234, 10, -4 }, { 7873, 10, -4 }, { -8395, 10, -4 }, { 2167, 10, -4 }, { -12782, 10, -4 }, { 12148, 10, -4 }, { 9258, 10, -4 }, { -25547, 10, -4 }, { -12005, 10, -4 }, { -2197, 10, -3 }, { -23528, 10, -4 }, { 5551, 10, -4 }, { -1162, 10, -3 }, { 4266, 10, -4 }, { -8208, 10, -4 }, { 2979, 10, -4 }, { 21935, 10, -4 }, { 11629, 10, -4 }, { -1746, 10, -3 }, { -408, 10, -4 }, { -4738, 10, -4 }, { 9343, 10, -4 }, { -12796, 10, -4 }, { 973, 10, -3 }, { -11216, 10, -4 }, { 166, 10, -4 }, { -18941, 10, -4 }, { 1753, 10, -3 }, { 12487, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0398EB4100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1002009, 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 { 30453, 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 { "10622 236 18054492867210771935", "10759866 29 18119820354452824765", "1100329 8 18340206387793690035", "11135926 11 18262229054113419100", "11578080 2 18196904808395670496", "12107183 9 18336834070221410161", "12236239 1 18412549811910591144", "12403259 327 16630232663382742418", "12422481 6 18058170526956076231", "12467345 10 18409450297226632266", "12553582 1 18262221258457391998", "12596602 18 18131069354932188920", "12633257 1 18411702101425287087", "12788726 201 17988099862167664145", "12839892 36 18272938181018438477", "13140716 1 18272086162021637823", "13533116 47 18262240048833940585", "13583140 156 17749101167638061807", "13726171 33 17484833710631550297", "13782708 43 16081085965771969880", "14117953 113 18194680371659184159", "14178342 30 17985278364975202265", "14466204 15 17917438579694447913", "14739800 52 17701535340816856416", "14840074 17 18335988584043407066", "14866123 147 18271241716171492983", "14955137 171 18411143506726757762", "15250474 111 18268144451491169679", "15537594 2 18260550017889364050", "16110190 28 18412538834633182038", "16120349 21 18269561546217788894", "17349148 13 18060420239837610029", "17818456 19 18273217516647748681", "1813 80 18114471067575617348", "20554085 129 16916510247059846321", "20600515 1 17418380194163578857", "21033648 29 15267074639961580081", "21133410 221 16250210353682962770", "21403212 168 18201155439296901409", "21703447 108 17053288677068340859", "22950370 63 18333732394952467280", "23559900 14 17489043642160096644", "23566358 27 17969788668643506588", "25147074 1 18270116954108256309", "3004659 81 18341906211522294420", "338550 245 18412832382103754446", "345986 75 18262505997076823296", "351380 3 18334293145798347698", "3633792 109 18192970799251662783", "3680242 22 18410865330042577643", "3737641 26 18116428133986238002", "46194498 28 16515408499425212492", "463206 1 18260830457646860378", "465052 167 18261403264544847315", "5104073 3 18200602513591661753", "54039377 194 18115870694987774794", "56633871 153 18340762624882526606", "7064713 232 18131065996098854059", "7097593 13 18265892643103289588", "7226269 152 17489591143041859633", "7970288 3 18114737123683669130", "9953998 17 18059274523700646434" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51722, 10, -2 }, { 1196, 10, -2 }, { 331, 10, -2 }, { 14, 10, -1 }, { 239, 10, -2 }, { 93, 10, -2 }, { 6, 10, -2 }, { 309, 10, -2 }, { -435, 10, -2 }, { 65, 10, -2 }, { 85, 10, -2 }, { -8, 10, -2 }, { 4, 10, -2 }, { -264, 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 { 1105567, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2867, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 160, 35, 109, 62, 150, 111, 156, 86, 80, 82, 127, 41, 135, 95, 102, 89, 63, 108, 126, 5, 71, 154, 38, 148, 29, 112, 151, 159, 118, 104, 138, 85, 93, 77, 37, 158, 107, 115, 32, 155, 122, 157, 149, 161, 98, 152, 48, 136, 50, 57, 141, 59, 100, 92, 14, 16, 47, 46, 144, 68, 103, 84, 90, 75, 36, 110, 52, 132, 15, 58, 120, 83, 101, 34, 44, 6, 146, 128, 42, 153, 3, 73, 69, 130, 17, 125, 91, 94, 106, 113, 134, 33, 133, 22, 121, 147, 117, 13, 88, 25, 40, 21, 162, 87, 4, 7, 43, 78, 143, 61, 140, 65, 123, 8, 142, 30, 55, 31, 64, 116, 23, 56, 137, 66, 26, 105, 60, 27, 81, 24, 53, 39, 145, 96, 76, 79, 139, 114, 119, 97, 131, 99, 124, 45, 129, 72, 11, 67, 20, 70, 51, 74, 19, 54, 28, 12, 49, 9, 2, 18 } } } } }, 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 -0.33", "11 0.06", "12 0.57", "13 0.12", "14 0.12", "15 0.1", "16 0.54", "17 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "4 -0.48", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.48", "7 0.3", "8 0.3", "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 { 48, 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 { "6", "1 2 acceptor", "1 3 acceptor", "5 4 8 10 11 12 rings", "6 13 15 21 23 25 26 rings", "6 14 17 19 20 22 24 rings", "7 1 5 6 7 9 13 15 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 2 } } }