PC-Compounds ::= { { id { id cid 42628139 }, 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 }, element { s, f, o, o, o, o, o, o, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 3, 4, 9, 10, 28, 13, 23, 29, 25, 47, 25, 11, 14, 12, 18, 13, 16, 13, 17, 15, 36, 19, 20, 19, 37, 21, 25, 22, 38, 39, 23, 24, 22, 40, 41, 26, 27, 42, 28, 43, 28, 44, 30, 45, 46, 31, 32, 33, 48, 34, 49, 35, 50, 35, 51, 52 }, order { double, double, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -14663, 10, -4 }, { 71244, 10, -4 }, { -10229, 10, -4 }, { -14119, 10, -4 }, { -29779, 10, -4 }, { 35084, 10, -4 }, { -54502, 10, -4 }, { -58783, 10, -4 }, { -5256, 10, -4 }, { -31351, 10, -4 }, { -11252, 10, -4 }, { -35228, 10, -4 }, { -25774, 10, -4 }, { 8498, 10, -4 }, { 16448, 10, -4 }, { -3112, 10, -4 }, { -48802, 10, -4 }, { -40603, 10, -4 }, { 10648, 10, -4 }, { 30689, 10, -4 }, { -58133, 10, -4 }, { -54032, 10, -4 }, { 39544, 10, -4 }, { 35535, 10, -4 }, { -54465, 10, -4 }, { 53244, 10, -4 }, { 49234, 10, -4 }, { 58089, 10, -4 }, { 37968, 10, -4 }, { 27262, 10, -4 }, { 15907, 10, -4 }, { 28666, 10, -4 }, { 5953, 10, -4 }, { 18713, 10, -4 }, { 7356, 10, -4 }, { 12952, 10, -4 }, { -7237, 10, -4 }, { -37483, 10, -4 }, { 16687, 10, -4 }, { -68659, 10, -4 }, { -61285, 10, -4 }, { 28782, 10, -4 }, { 60284, 10, -4 }, { 53012, 10, -4 }, { 38498, 10, -4 }, { 47746, 10, -4 }, { -58309, 10, -4 }, { 14769, 10, -4 }, { 37457, 10, -4 }, { -2879, 10, -4 }, { 19802, 10, -4 }, { -392, 10, -4 } }, y { { 3085, 10, -4 }, { 21533, 10, -4 }, { -10365, 10, -4 }, { 13843, 10, -4 }, { 11674, 10, -4 }, { -6869, 10, -4 }, { -4873, 10, -4 }, { 17058, 10, -4 }, { 8343, 10, -4 }, { 1754, 10, -4 }, { 10779, 10, -4 }, { 4723, 10, -4 }, { 9152, 10, -4 }, { 9997, 10, -4 }, { 14183, 10, -4 }, { 14994, 10, -4 }, { 3451, 10, -4 }, { -2404, 10, -4 }, { 16682, 10, -4 }, { 15934, 10, -4 }, { -697, 10, -4 }, { -3625, 10, -4 }, { 539, 10, -3 }, { 2837, 10, -3 }, { 6154, 10, -4 }, { 7281, 10, -4 }, { 3026, 10, -3 }, { 19716, 10, -4 }, { -17889, 10, -4 }, { -2828, 10, -3 }, { -27903, 10, -4 }, { -38316, 10, -4 }, { -37562, 10, -4 }, { -47975, 10, -4 }, { -47596, 10, -4 }, { 8018, 10, -4 }, { 17048, 10, -4 }, { -4705, 10, -4 }, { 19955, 10, -4 }, { -1697, 10, -4 }, { -6849, 10, -4 }, { 36704, 10, -4 }, { -799, 10, -4 }, { 39939, 10, -4 }, { -14738, 10, -4 }, { -22084, 10, -4 }, { -2994, 10, -4 }, { -2018, 10, -3 }, { -38703, 10, -4 }, { -37296, 10, -4 }, { -55788, 10, -4 }, { -55118, 10, -4 } }, z { { 19093, 10, -4 }, { 3841, 10, -4 }, { 22197, 10, -4 }, { 28797, 10, -4 }, { -20736, 10, -4 }, { -7768, 10, -4 }, { -23349, 10, -4 }, { -1918, 10, -3 }, { 5354, 10, -4 }, { 14125, 10, -4 }, { -6948, 10, -4 }, { 111, 10, -3 }, { -9404, 10, -4 }, { 7244, 10, -4 }, { -3384, 10, -4 }, { -17574, 10, -4 }, { -222, 10, -3 }, { 23747, 10, -4 }, { -15791, 10, -4 }, { -1558, 10, -4 }, { 7325, 10, -4 }, { 20303, 10, -4 }, { -3793, 10, -4 }, { 25, 10, -2 }, { -15407, 10, -4 }, { -1971, 10, -4 }, { 4325, 10, -4 }, { 209, 10, -3 }, { 805, 10, -4 }, { -802, 10, -4 }, { 729, 10, -3 }, { -10388, 10, -4 }, { 5797, 10, -4 }, { -11882, 10, -4 }, { -379, 10, -3 }, { 16971, 10, -4 }, { -27423, 10, -4 }, { 33897, 10, -4 }, { -24224, 10, -4 }, { 4779, 10, -4 }, { 27713, 10, -4 }, { 4292, 10, -4 }, { -3755, 10, -4 }, { 7486, 10, -4 }, { 11316, 10, -4 }, { -186, 10, -3 }, { -32193, 10, -4 }, { 14838, 10, -4 }, { -16765, 10, -4 }, { 12109, 10, -4 }, { -19348, 10, -4 }, { -4951, 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 "028A742B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1084713, 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 { 61004, 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 { "11093857 51 17970661586956873894", "11135926 11 18341899597050878499", "11227688 84 17691976960304355726", "11421498 54 17846222124735846712", "11488393 25 18263361391659474970", "11524674 6 18338517555592973112", "11607047 141 17768565749466165091", "11763715 3 16986856953080060171", "11991303 11 18118131492519853918", "12128747 34 18191583039252427709", "12156800 1 17693621086474565498", "12236239 1 17060345140811364932", "12422481 6 18113891706573243754", "12596602 18 17632579370037348229", "12597179 24 18187362155466968474", "12788726 201 16988294083755334329", "13402501 40 18040444269523784698", "1361 2 18409440397427254926", "13911987 19 18337120080578233276", "14028597 1 17774737406441924563", "140371 6 17967542263135373693", "14068700 686 18261392213478782196", "14659021 117 16173679903261348778", "15219462 58 17979957918739921681", "15274700 147 15518434357738491852", "15419008 42 17896308135134844567", "15775530 1 17610318473328582252", "17138139 8 17558243665311272927", "19304671 126 17537402195601999821", "19319366 153 18202559592659954086", "1979834 28 18261972806909135992", "20511986 3 17561358470199753857", "21285901 2 17676775287919421773", "22182313 1 17676500414898048315", "23559900 14 17531535269441627974", "38695281 34 18409726296331218738", "3882209 13 17469022381495438482", "4017518 198 18341339985342367246", "404807 14 17261314696828431183", "4093350 32 18336260151031849185", "4340502 62 18341902934715299008", "4403749 210 18121778602511838288", "5309563 4 17979920406728153926", "54131252 152 18337665426394079316", "6669772 16 18342462552064476830", "86090 222 18116459005673195586" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68164, 10, -2 }, { 1352, 10, -2 }, { 478, 10, -2 }, { 212, 10, -2 }, { 408, 10, -2 }, { 814, 10, -2 }, { 34, 10, -2 }, { -789, 10, -2 }, { -83, 10, -2 }, { -809, 10, -2 }, { -11, 10, -1 }, { 375, 10, -2 }, { -37, 10, -2 }, { 177, 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 { 1523318, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3658, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 49, 34, 6, 24, 4, 38, 36, 19, 27, 29, 28, 30, 26, 7, 45, 20, 11, 32, 15, 10, 5, 2, 25, 12, 17, 46, 14, 31, 3, 39, 23, 42, 22, 47, 37, 21, 16, 43, 8, 13, 41, 35, 9, 33, 18, 40, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 1.32", "10 -0.01", "11 0.09", "12 0.09", "13 0.4", "14 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.19", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 0.63", "26 -0.15", "27 -0.15", "28 0.19", "29 0.42", "3 -0.65", "30 -0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "47 0.5", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.36", "7 -0.65", "8 -0.57", "9 -0.01" } }, { 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 { 5, 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 { "12", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 25 anion", "6 1 9 10 11 12 13 rings", "6 10 12 17 18 21 22 rings", "6 20 23 24 26 27 28 rings", "6 30 31 32 33 34 35 rings", "6 9 11 14 15 16 19 rings" } } }, count { heavy-atom 35, 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 } } }