PC-Compounds ::= { { id { id cid 24819213 }, 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, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, o, n, n, n, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 8, 15, 13, 6, 18, 20, 23, 11, 12, 13, 14, 19, 22, 9, 10, 31, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 14, 16, 17, 19, 18, 40, 21, 41, 20, 42, 43, 44, 22, 45, 46, 26, 27, 25, 26, 29, 28, 30, 47, 28, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, 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, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 49179, 10, -4 }, { 10012, 10, -4 }, { -21708, 10, -4 }, { -42649, 10, -4 }, { 21817, 10, -4 }, { -10425, 10, -4 }, { 73079, 10, -4 }, { 43298, 10, -4 }, { 42416, 10, -4 }, { 29418, 10, -4 }, { 3491, 10, -3 }, { 2222, 10, -3 }, { 10315, 10, -4 }, { -2658, 10, -4 }, { 60983, 10, -4 }, { -8463, 10, -4 }, { 72558, 10, -4 }, { -20422, 10, -4 }, { 61765, 10, -4 }, { -31534, 10, -4 }, { 84393, 10, -4 }, { 84127, 10, -4 }, { -53503, 10, -4 }, { -75829, 10, -4 }, { -75657, 10, -4 }, { -64753, 10, -4 }, { -5333, 10, -3 }, { -64407, 10, -4 }, { -87757, 10, -4 }, { -87395, 10, -4 }, { 49439, 10, -4 }, { 3734, 10, -3 }, { 52478, 10, -4 }, { 30261, 10, -4 }, { 23495, 10, -4 }, { 40477, 10, -4 }, { 33847, 10, -4 }, { 12359, 10, -4 }, { 27722, 10, -4 }, { -4589, 10, -4 }, { 72409, 10, -4 }, { 53077, 10, -4 }, { -27926, 10, -4 }, { -34412, 10, -4 }, { 93537, 10, -4 }, { 93095, 10, -4 }, { -64775, 10, -4 }, { -44994, 10, -4 }, { -64122, 10, -4 }, { -86274, 10, -4 }, { -89744, 10, -4 }, { -96584, 10, -4 }, { -85635, 10, -4 }, { -96274, 10, -4 }, { -89453, 10, -4 } }, y { { 8935, 10, -4 }, { -37776, 10, -4 }, { -22144, 10, -4 }, { -4891, 10, -4 }, { -20401, 10, -4 }, { -29895, 10, -4 }, { 25608, 10, -4 }, { -1398, 10, -4 }, { -14095, 10, -4 }, { 2958, 10, -4 }, { -25163, 10, -4 }, { -8447, 10, -4 }, { -27502, 10, -4 }, { -22366, 10, -4 }, { 14169, 10, -4 }, { -9889, 10, -4 }, { 13543, 10, -4 }, { -10255, 10, -4 }, { 20252, 10, -4 }, { -773, 10, -4 }, { 18942, 10, -4 }, { 24812, 10, -4 }, { 3412, 10, -4 }, { 8586, 10, -4 }, { 20366, 10, -4 }, { 11, 10, -3 }, { 15192, 10, -4 }, { 23668, 10, -4 }, { 4842, 10, -4 }, { 29598, 10, -4 }, { -3719, 10, -4 }, { -11802, 10, -4 }, { -17495, 10, -4 }, { 11627, 10, -4 }, { 6317, 10, -4 }, { -2837, 10, -3 }, { -33879, 10, -4 }, { -5215, 10, -4 }, { -11238, 10, -4 }, { -182, 10, -3 }, { 8859, 10, -4 }, { 21142, 10, -4 }, { 9064, 10, -4 }, { -406, 10, -4 }, { 18565, 10, -4 }, { 29168, 10, -4 }, { -9097, 10, -4 }, { 18389, 10, -4 }, { 32802, 10, -4 }, { -4672, 10, -4 }, { 12438, 10, -4 }, { 3679, 10, -4 }, { 38358, 10, -4 }, { 24521, 10, -4 }, { 33289, 10, -4 } }, z { { -9603, 10, -4 }, { -8722, 10, -4 }, { 12838, 10, -4 }, { -133, 10, -4 }, { 1547, 10, -4 }, { 10447, 10, -4 }, { 12509, 10, -4 }, { -1795, 10, -4 }, { -10281, 10, -4 }, { 2964, 10, -4 }, { -2942, 10, -4 }, { 10084, 10, -4 }, { -1965, 10, -4 }, { 2605, 10, -4 }, { -5023, 10, -4 }, { -257, 10, -4 }, { -12702, 10, -4 }, { 6411, 10, -4 }, { 7402, 10, -4 }, { 7871, 10, -4 }, { -779, 10, -3 }, { 4758, 10, -4 }, { -221, 10, -4 }, { -7865, 10, -4 }, { -397, 10, -4 }, { -7778, 10, -4 }, { 7249, 10, -4 }, { 7159, 10, -4 }, { -16036, 10, -4 }, { -336, 10, -4 }, { 7028, 10, -4 }, { -19744, 10, -4 }, { -13001, 10, -4 }, { 9615, 10, -4 }, { -5648, 10, -4 }, { 5942, 10, -4 }, { -9477, 10, -4 }, { 13388, 10, -4 }, { 19158, 10, -4 }, { -6305, 10, -4 }, { -22502, 10, -4 }, { 13844, 10, -4 }, { 4597, 10, -4 }, { 18455, 10, -4 }, { -136, 10, -2 }, { 9041, 10, -4 }, { -13561, 10, -4 }, { 13402, 10, -4 }, { 13043, 10, -4 }, { -21263, 10, -4 }, { -23665, 10, -4 }, { -9665, 10, -4 }, { 6005, 10, -4 }, { 3569, 10, -4 }, { -10436, 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 "017AB60D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 873694, 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 { 45677, 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 { "10006869 2 18411696561745325094", "10280341 67 18411690011377620664", "10533779 1 18336256899014339973", "10835480 77 18408888446721639035", "10838868 160 18339353085609814745", "11135609 187 18412263917929250953", "11273773 42 18342457037320914317", "11297010 23 18060145332572842334", "11409948 41 16127831665048418780", "11672396 167 8430304729129278745", "11761917 87 10951755431524953509", "1200032 147 18333729118019248914", "12047536 79 15937512776925593787", "12522641 68 18343303694965024095", "12821665 9 18413387632283315023", "12838862 33 18335127722252899476", "13248334 5 18193276282764560210", "13530399 1 18129388095430130977", "13540713 4 18263668228186667963", "13947947 74 18202283610540519536", "14117953 113 18408329900022865428", "14359421 15 12463577252904824237", "14931854 50 17775010080835616128", "15152005 77 10809337862926211641", "15183329 4 17275106094460547041", "15289351 153 18343303644294704424", "15347591 1 18410856572731751546", "15350500 55 18260830405679945780", "15803439 3 16988847193707143966", "16994733 274 18334572451922036531", "1768 4 18409740547803068185", "1818759 1 10519988187831145404", "19246450 95 12540682714301333467", "19301679 30 11314299525885215314", "19438510 23 18259704514653422722", "2026 5 11023844855165065844", "20609170 114 17459757115468168699", "21033648 29 17749116586080589611", "21298829 104 18409451392396307180", "21365058 113 14189564248674400347", "21585481 151 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"9831232 110 9151186350187174104", "9896288 288 17824269421753214114", "9961470 85 18053097608214085296", "9980921 177 18040983013800915578", "9980921 7 17967531316011763631" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57897, 10, -2 }, { 3032, 10, -2 }, { 388, 10, -2 }, { 116, 10, -2 }, { 1249, 10, -2 }, { 154, 10, -2 }, { -1, 10, -1 }, { -3721, 10, -2 }, { -691, 10, -2 }, { -247, 10, -2 }, { 42, 10, -2 }, { -2, 10, -2 }, { -6, 10, -2 }, { 61, 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 { 1243362, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3184, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 110, 166, 140, 73, 124, 158, 5, 24, 128, 116, 120, 61, 78, 127, 145, 149, 83, 85, 65, 164, 111, 97, 126, 27, 57, 98, 93, 150, 94, 48, 51, 162, 40, 55, 104, 68, 20, 77, 105, 37, 159, 134, 122, 11, 137, 113, 74, 161, 41, 153, 63, 39, 100, 71, 72, 133, 21, 117, 43, 26, 13, 165, 49, 54, 67, 23, 125, 87, 138, 52, 58, 44, 135, 143, 45, 96, 75, 82, 10, 108, 160, 59, 151, 141, 15, 147, 155, 36, 106, 17, 123, 7, 60, 22, 8, 129, 34, 56, 101, 25, 130, 33, 142, 46, 152, 109, 29, 35, 146, 118, 99, 42, 64, 119, 14, 115, 28, 9, 50, 19, 112, 81, 66, 114, 3, 154, 107, 47, 139, 103, 70, 16, 136, 89, 12, 163, 90, 95, 4, 80, 53, 18, 144, 69, 62, 30, 84, 156, 86, 76, 88, 31, 131, 32, 79, 92, 91, 132, 38, 121, 6, 157, 148, 2, 102 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.36", "11 0.3", "12 0.3", "13 0.72", "14 0.2", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.04", "19 0.16", "2 -0.57", "20 0.46", "21 -0.15", "22 0.16", "23 0.08", "24 -0.14", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.02", "30 0.14", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "6 -0.41", "7 -0.62", "8 0.28" } }, { 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 { 82, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "5 3 6 14 16 18 rings", "6 23 24 25 26 27 28 rings", "6 5 8 9 10 11 12 rings", "6 7 15 17 19 21 22 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }