PC-Compounds ::= { { id { id cid 46881213 }, 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, 56, 57 }, element { o, o, o, n, n, n, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 18, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 16, 17, 6, 55, 16, 18, 44, 8, 25, 26, 17, 50, 8, 22, 31, 56, 57, 11, 12, 32, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 16, 40, 41, 17, 42, 43, 20, 21, 20, 22, 23, 45, 24, 46, 25, 24, 47, 48, 49, 27, 28, 29, 51, 30, 52, 31, 53, 31, 54 }, order { double, double, single, single, single, single, single, single, single, single, single, 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, double, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, 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, 56, 57 }, conformers { { x { { -24901, 10, -4 }, { -107953, 10, -4 }, { -116546, 10, -4 }, { -8268, 10, -4 }, { 56404, 10, -4 }, { -10765, 10, -3 }, { 51353, 10, -4 }, { 6118, 10, -3 }, { 88291, 10, -4 }, { -55514, 10, -4 }, { -70041, 10, -4 }, { -45797, 10, -4 }, { -79774, 10, -4 }, { -31218, 10, -4 }, { -9438, 10, -3 }, { -21292, 10, -4 }, { -104036, 10, -4 }, { 3669, 10, -4 }, { 27738, 10, -4 }, { 15974, 10, -4 }, { 3129, 10, -4 }, { 40408, 10, -4 }, { 27197, 10, -4 }, { 14893, 10, -4 }, { 43422, 10, -4 }, { 64327, 10, -4 }, { 59068, 10, -4 }, { 77546, 10, -4 }, { 67025, 10, -4 }, { 85504, 10, -4 }, { 80244, 10, -4 }, { -53301, 10, -4 }, { -54071, 10, -4 }, { -71554, 10, -4 }, { -72177, 10, -4 }, { -47124, 10, -4 }, { -48213, 10, -4 }, { -77744, 10, -4 }, { -78078, 10, -4 }, { -29936, 10, -4 }, { -28588, 10, -4 }, { -96514, 10, -4 }, { -96342, 10, -4 }, { -7001, 10, -4 }, { 16181, 10, -4 }, { -5994, 10, -4 }, { 36242, 10, -4 }, { 14485, 10, -4 }, { 37498, 10, -4 }, { -10547, 10, -3 }, { 48872, 10, -4 }, { 8202, 10, -3 }, { 62818, 10, -4 }, { 95791, 10, -4 }, { -110269, 10, -4 }, { 97873, 10, -4 }, { 8448, 10, -3 } }, y { { -28409, 10, -4 }, { 23185, 10, -4 }, { 28996, 10, -4 }, { -1211, 10, -3 }, { -18, 10, -4 }, { 18438, 10, -4 }, { -20068, 10, -4 }, { -11128, 10, -4 }, { 45401, 10, -4 }, { 2259, 10, -4 }, { -2371, 10, -4 }, { -9504, 10, -4 }, { 9333, 10, -4 }, { -5226, 10, -4 }, { 496, 10, -3 }, { -16775, 10, -4 }, { 16491, 10, -4 }, { -1971, 10, -3 }, { -20867, 10, -4 }, { -13371, 10, -4 }, { -33547, 10, -4 }, { -14345, 10, -4 }, { -34703, 10, -4 }, { -41043, 10, -4 }, { -1529, 10, -4 }, { 11278, 10, -4 }, { 22648, 10, -4 }, { 11239, 10, -4 }, { 33982, 10, -4 }, { 22571, 10, -4 }, { 33943, 10, -4 }, { 9767, 10, -4 }, { 7068, 10, -4 }, { -7025, 10, -4 }, { -10008, 10, -4 }, { -1427, 10, -3 }, { -17113, 10, -4 }, { 16955, 10, -4 }, { 14152, 10, -4 }, { -179, 10, -4 }, { 1934, 10, -4 }, { -2764, 10, -4 }, { 459, 10, -4 }, { -2087, 10, -4 }, { -2586, 10, -4 }, { -39166, 10, -4 }, { -40739, 10, -4 }, { -51817, 10, -4 }, { 6029, 10, -4 }, { 12381, 10, -4 }, { 2325, 10, -3 }, { 2588, 10, -4 }, { 42786, 10, -4 }, { 22422, 10, -4 }, { 36025, 10, -4 }, { 45381, 10, -4 }, { 53651, 10, -4 } }, z { { -3896, 10, -4 }, { -10509, 10, -4 }, { 14507, 10, -4 }, { -905, 10, -4 }, { 2617, 10, -4 }, { 12118, 10, -4 }, { 8556, 10, -4 }, { 8458, 10, -4 }, { -41, 10, -2 }, { -2155, 10, -4 }, { -3489, 10, -4 }, { -3529, 10, -4 }, { -1806, 10, -4 }, { -1894, 10, -4 }, { -2789, 10, -4 }, { -2465, 10, -4 }, { -972, 10, -4 }, { -86, 10, -3 }, { 909, 10, -4 }, { 869, 10, -4 }, { -2547, 10, -4 }, { 2692, 10, -4 }, { -778, 10, -4 }, { -2504, 10, -4 }, { -1177, 10, -4 }, { 953, 10, -4 }, { -5182, 10, -4 }, { 5408, 10, -4 }, { -6858, 10, -4 }, { 3729, 10, -4 }, { -2402, 10, -4 }, { -9836, 10, -4 }, { 7595, 10, -4 }, { -13303, 10, -4 }, { 4087, 10, -4 }, { -13322, 10, -4 }, { 4, 10, -1 }, { -9432, 10, -4 }, { 7905, 10, -4 }, { 7762, 10, -4 }, { -9776, 10, -4 }, { 4699, 10, -4 }, { -12594, 10, -4 }, { 335, 10, -4 }, { 2287, 10, -4 }, { -3962, 10, -4 }, { -815, 10, -4 }, { -3829, 10, -4 }, { -6135, 10, -4 }, { 19945, 10, -4 }, { -8838, 10, -4 }, { 10231, 10, -4 }, { -11651, 10, -4 }, { 724, 10, -3 }, { 16899, 10, -4 }, { -866, 10, -4 }, { -8538, 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 "02CB59BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 809493, 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 { 5582, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10029044 110 18342176661893008113", "10066227 49 9511452330740077501", "10533779 1 18341607170504279304", "11374522 155 18262238927552447797", "11409948 8 18114754802696824667", "11421887 21 18271534160948403512", "11421887 45 18197201745666304664", "11578821 258 18339077091713156309", "11607047 141 17823126827313480706", "12125137 17 18272940397554503513", "12144603 126 18130786742738774973", "12522641 68 18059015111349502190", "12539765 74 18202004325976440247", "13248334 5 18338797785362964734", "13383665 225 16199884852375871849", "13383668 254 18340783542622745481", "13530399 1 18201160946015681689", "13553643 46 18336261238065425973", "14142895 15 18411978079640619183", "14359421 15 12319469774506027468", "14394314 77 18335980990531139908", "14428016 248 18273215271482471097", "14617042 71 18411700980971630829", "14747282 540 18334297608934890780", "15152005 1 9510368212070654632", "15152005 77 8069758381505762537", "15198563 99 14764355912278043291", "15604295 49 18261949641132941477", "15773879 343 18272649052368712033", "15840311 113 18408042888258089222", "15890870 6 18411701023942253392", "16087824 20 18409166645905055332", "16728433 110 18336547120020648749", "19302320 297 18113336436027064340", "19315958 150 18410858720974424751", "2026 5 9223238442551622769", "20580484 21 18410573960653323974", "20609170 45 18339092532768659876", "20721686 146 18269278027643982116", "20766409 102 18200877280711346321", "20771845 171 17274544217622080071", "20982279 24 11959445765312802909", "21057603 238 14117513299193693413", "21298829 104 18336263569926017860", "21362267 2 18262506023717422365", "21585482 111 18336266838206427188", "21895431 317 8214146257398236329", "23378982 100 15285634336789490309", "23523787 8 16128380419581415534", "23524908 199 17846226545217166830", "23528521 120 18261664915113153837", "24771293 8 18261388979811052319", "25242607 90 11963392964046901923", "25269216 80 17059765754418815439", "2835820 83 9223242848829599660", "2851757 41 9151181973304860205", "306946 40 17168410594835652095", "3711267 37 18342748399349627465", "3918712 181 18340485664153509016", "406291 66 9079127656558425220", "4073 2 18407760335888834291", "4403749 210 18335987571059912483", "45270241 37 18130792196857170247", "474113 269 9223231845497368591", "54583773 228 18341607171079045543", "5718773 13 9511193949481075782", "57676310 151 17346607356911219384", "57676310 78 17631459974119988246", "57816332 4 18120652431769770874", "57828716 57 13335832971048644016", "6204607 403 18271812294493188977", "6327066 14 18339923835540031918" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59047, 10, -2 }, { 4083, 10, -2 }, { 529, 10, -2 }, { 83, 10, -2 }, { 10349, 10, -2 }, { 52, 10, -2 }, { -11, 10, -2 }, { 6287, 10, -2 }, { -476, 10, -2 }, { -838, 10, -2 }, { 44, 10, -2 }, { 87, 10, -2 }, { 33, 10, -2 }, { -278, 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 { 1245921, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3312, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 56, 3, 47, 10, 59, 69, 8, 92, 83, 70, 4, 37, 15, 88, 79, 36, 89, 63, 44, 90, 9, 80, 58, 19, 23, 67, 57, 94, 41, 55, 68, 60, 34, 50, 54, 2, 31, 5, 51, 46, 86, 25, 91, 24, 65, 27, 87, 21, 72, 78, 74, 75, 16, 32, 18, 71, 81, 64, 26, 52, 53, 93, 84, 49, 14, 62, 77, 38, 17, 40, 42, 7, 28, 82, 11, 76, 13, 61, 73, 6, 30, 33, 45, 12, 66, 43, 85, 48, 20, 39, 29, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "14 0.06", "15 0.06", "16 0.57", "17 0.57", "18 0.12", "19 0.05", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.17", "23 -0.15", "24 -0.15", "25 -0.3", "26 -0.02", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.44", "30 -0.15", "31 0.1", "4 -0.55", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.59", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.4", "57 0.4", "6 -0.39", "7 -0.23", "8 -0.42", "9 -0.9" } }, { 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 { 12, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 6 donor", "1 9 cation", "1 9 donor", "3 10 12 14 hydrophobe", "3 11 13 15 hydrophobe", "5 5 7 8 22 25 rings", "6 18 19 20 21 23 24 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 31, 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 6 } } }