PC-Compounds ::= { { id { id cid 64370727 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 13, 14, 12, 31, 12, 6, 9, 11, 13, 15, 7, 10, 12, 8, 20, 21, 9, 22, 23, 24, 25, 26, 27, 28, 13, 29, 30, 15, 16, 17, 18, 32, 19, 33, 19, 34, 35 }, order { single, single, single, single, double, single, single, single, double, 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, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 10, 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 }, conformers { { x { { -12571, 10, -4 }, { 48666, 10, -4 }, { 27672, 10, -4 }, { 16183, 10, -4 }, { -15826, 10, -4 }, { 30691, 10, -4 }, { 36575, 10, -4 }, { 24794, 10, -4 }, { 12991, 10, -4 }, { 35398, 10, -4 }, { 7487, 10, -4 }, { 35145, 10, -4 }, { -6971, 10, -4 }, { -28352, 10, -4 }, { -28141, 10, -4 }, { -40072, 10, -4 }, { -40098, 10, -4 }, { -51769, 10, -4 }, { -51804, 10, -4 }, { 4038, 10, -3 }, { 44656, 10, -4 }, { 23856, 10, -4 }, { 25828, 10, -4 }, { 12518, 10, -4 }, { 3657, 10, -4 }, { 31459, 10, -4 }, { 32307, 10, -4 }, { 46333, 10, -4 }, { 10285, 10, -4 }, { 8385, 10, -4 }, { 5177, 10, -3 }, { -40119, 10, -4 }, { -40238, 10, -4 }, { -60951, 10, -4 }, { -60996, 10, -4 } }, y { { 15002, 10, -4 }, { 12361, 10, -4 }, { 20754, 10, -4 }, { -2682, 10, -4 }, { -8966, 10, -4 }, { -2566, 10, -4 }, { -12427, 10, -4 }, { -16368, 10, -4 }, { -15017, 10, -4 }, { -608, 10, -3 }, { -441, 10, -4 }, { 11443, 10, -4 }, { 58, 10, -3 }, { 8156, 10, -4 }, { -4769, 10, -4 }, { 13817, 10, -4 }, { -12274, 10, -4 }, { 6177, 10, -4 }, { -6701, 10, -4 }, { -21449, 10, -4 }, { -8367, 10, -4 }, { -94, 10, -2 }, { -2649, 10, -3 }, { -23651, 10, -4 }, { -14406, 10, -4 }, { -15789, 10, -4 }, { 146, 10, -3 }, { -6709, 10, -4 }, { 8823, 10, -4 }, { -8542, 10, -4 }, { 2142, 10, -3 }, { 23866, 10, -4 }, { -22345, 10, -4 }, { 1037, 10, -3 }, { -12495, 10, -4 } }, z { { -182, 10, -4 }, { -72, 10, -3 }, { -3623, 10, -4 }, { -237, 10, -4 }, { 877, 10, -3 }, { 2264, 10, -4 }, { -8013, 10, -4 }, { -16789, 10, -4 }, { -7398, 10, -4 }, { 16414, 10, -4 }, { 11186, 10, -4 }, { -1019, 10, -4 }, { 711, 10, -3 }, { -1372, 10, -4 }, { 3953, 10, -4 }, { -6639, 10, -4 }, { 3997, 10, -4 }, { -6474, 10, -4 }, { -123, 10, -3 }, { -3058, 10, -4 }, { -14184, 10, -4 }, { -25211, 10, -4 }, { -20806, 10, -4 }, { -64, 10, -3 }, { -13079, 10, -4 }, { 19625, 10, -4 }, { 23742, 10, -4 }, { 16941, 10, -4 }, { 16363, 10, -4 }, { 18537, 10, -4 }, { -2846, 10, -4 }, { -1075, 10, -3 }, { 8069, 10, -4 }, { -10502, 10, -4 }, { -1186, 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 "03D6382700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 381835, 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 { 40723, 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 { "10366900 7 17418094338303823499", "10498660 4 18114740439366324349", "10646746 165 17967813825379415684", "11287383 113 18409168826977502851", "12236239 1 16732980908101113003", "12553582 1 15410892938127512011", "12616999 72 18060702792766527246", "12670546 177 18411415137812376013", "12670546 56 17168132421533633331", "128620 24 17989487415818687757", "12916748 109 17894916222165198313", "13224815 77 18202006516503718347", "13583140 156 17530971310228784849", "14386348 63 18272652333733579879", "14863182 85 16343424999706763742", "15196674 1 18334011687896134305", "15238133 3 11025782172782211646", "15375358 24 18409449185125728843", "15788980 27 18113900442236121251", "15961568 22 17968099767481649180", "17834072 14 18408325488526403845", "18186145 218 18335428919655493297", "18222031 100 13254785829384816081", "200 152 17560799896828036971", "20279233 1 18412267211821078435", "20281475 54 17703793613340551395", "20645477 70 18059580148250164726", "23227448 37 18339642368614913047", "23402539 116 18261103093201093535", "23557571 272 18334581269342208321", "23559900 14 18339924805669767190", "239999 70 18342460322491133614", "2871803 45 18271811176814728343", "3060560 45 18130794490506238924", "312423 11 17131286648683752106", "34797466 226 18412831304557398269", "351380 180 18259981578577160016", "4325135 7 18410852209328581471", "474 4 16950851421972797700", "4990 188 18410009910328035513", "5104073 3 18333168362535750777", "5281201 14 18342183223848337525", "5283173 99 18335415708748171069", "58051976 378 18272937132677114286", "5924683 9 10809927210122893969", "633830 44 18338796719940653423", "9709674 26 18410018740649258519" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37316, 10, -2 }, { 1087, 10, -2 }, { 175, 10, -2 }, { 118, 10, -2 }, { 564, 10, -2 }, { 27, 10, -2 }, { -7, 10, -2 }, { 57, 10, -2 }, { 132, 10, -2 }, { -77, 10, -2 }, { 48, 10, -2 }, { -79, 10, -2 }, { -36, 10, -2 }, { 81, 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 { 794564, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2107, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 71, 85, 43, 78, 84, 69, 73, 62, 51, 76, 57, 46, 10, 50, 80, 70, 37, 59, 36, 75, 66, 35, 7, 14, 44, 82, 60, 65, 68, 86, 54, 58, 72, 49, 28, 9, 18, 30, 38, 45, 23, 61, 3, 67, 8, 22, 47, 41, 42, 33, 56, 34, 25, 39, 77, 32, 48, 31, 64, 29, 2, 53, 24, 55, 16, 12, 11, 40, 81, 52, 26, 17, 6, 83, 21, 63, 79, 20, 27, 19, 4, 5, 74, 13, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.08", "11 0.45", "12 0.66", "13 0.2", "14 0.04", "15 0.23", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "3 -0.57", "31 0.5", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.81", "5 -0.57", "6 0.33", "9 0.27" } }, { 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 { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 12 anion", "5 1 5 13 14 15 rings", "5 4 6 7 8 9 rings", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 } } }