PC-Compound ::= { id { id cid 4843477 }, 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 }, element { o, 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, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 30, 30, 30 }, aid2 { 19, 28, 30, 29, 28, 31, 22, 29, 51, 23, 29, 52, 24, 31, 54, 10, 11, 12, 13, 14, 15, 32, 33, 34, 35, 36, 37, 38, 39, 40, 17, 41, 18, 42, 17, 18, 19, 43, 44, 20, 21, 45, 46, 28, 47, 48, 23, 25, 26, 25, 27, 49, 27, 50, 53, 31, 55, 56 }, order { double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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, 56 }, conformers { { x { { -34987, 10, -4 }, { -38862, 10, -4 }, { 54435, 10, -4 }, { -47966, 10, -4 }, { -17537, 10, -4 }, { 31218, 10, -4 }, { 44722, 10, -4 }, { -9296, 10, -4 }, { 23414, 10, -4 }, { 9254, 10, -4 }, { 33934, 10, -4 }, { 2525, 10, -3 }, { 28059, 10, -4 }, { 6169, 10, -4 }, { -905, 10, -4 }, { -17235, 10, -4 }, { -7076, 10, -4 }, { -1415, 10, -3 }, { -31413, 10, -4 }, { -40993, 10, -4 }, { -51871, 10, -4 }, { 23356, 10, -4 }, { 31626, 10, -4 }, { 4591, 10, -4 }, { 9778, 10, -4 }, { 26755, 10, -4 }, { 12983, 10, -4 }, { -46231, 10, -4 }, { 44759, 10, -4 }, { -32763, 10, -4 }, { -1902, 10, -3 }, { 31995, 10, -4 }, { 33975, 10, -4 }, { 44079, 10, -4 }, { 19282, 10, -4 }, { 22191, 10, -4 }, { 35711, 10, -4 }, { 27027, 10, -4 }, { 38561, 10, -4 }, { 22176, 10, -4 }, { 13669, 10, -4 }, { 1214, 10, -4 }, { -9295, 10, -4 }, { -21872, 10, -4 }, { -35356, 10, -4 }, { -4564, 10, -3 }, { -5854, 10, -3 }, { -58058, 10, -4 }, { 4028, 10, -4 }, { 33198, 10, -4 }, { 27735, 10, -4 }, { 52773, 10, -4 }, { 8768, 10, -4 }, { -12311, 10, -4 }, { -32074, 10, -4 }, { -38745, 10, -4 } }, y { { 1495, 10, -3 }, { -13874, 10, -4 }, { -14707, 10, -4 }, { -1547, 10, -3 }, { -24817, 10, -4 }, { -17987, 10, -4 }, { -15696, 10, -4 }, { -2327, 10, -3 }, { 3073, 10, -3 }, { 27034, 10, -4 }, { 25568, 10, -4 }, { 4622, 10, -3 }, { 25081, 10, -4 }, { 19451, 10, -4 }, { 31153, 10, -4 }, { 20105, 10, -4 }, { 15986, 10, -4 }, { 27688, 10, -4 }, { 16401, 10, -4 }, { 1459, 10, -3 }, { 4196, 10, -4 }, { -18891, 10, -4 }, { -17489, 10, -4 }, { -2131, 10, -3 }, { -20817, 10, -4 }, { -17939, 10, -4 }, { -19886, 10, -4 }, { -9458, 10, -4 }, { -15967, 10, -4 }, { -26717, 10, -4 }, { -24857, 10, -4 }, { 29569, 10, -4 }, { 14624, 10, -4 }, { 28667, 10, -4 }, { 50842, 10, -4 }, { 50754, 10, -4 }, { 48947, 10, -4 }, { 14175, 10, -4 }, { 2752, 10, -3 }, { 29164, 10, -4 }, { 1596, 10, -3 }, { 37087, 10, -4 }, { 10014, 10, -4 }, { 31169, 10, -4 }, { 11532, 10, -4 }, { 24292, 10, -4 }, { 3198, 10, -4 }, { 7369, 10, -4 }, { -21804, 10, -4 }, { -16835, 10, -4 }, { -1866, 10, -3 }, { -14414, 10, -4 }, { -20289, 10, -4 }, { -23457, 10, -4 }, { -31384, 10, -4 }, { -33437, 10, -4 } }, z { { -18678, 10, -4 }, { 929, 10, -3 }, { -19616, 10, -4 }, { -11846, 10, -4 }, { -10597, 10, -4 }, { -16149, 10, -4 }, { 1985, 10, -4 }, { 11377, 10, -4 }, { 4046, 10, -4 }, { 1181, 10, -4 }, { -6327, 10, -4 }, { 4454, 10, -4 }, { 17827, 10, -4 }, { -10113, 10, -4 }, { 9807, 10, -4 }, { -4157, 10, -4 }, { -12781, 10, -4 }, { 7137, 10, -4 }, { -7011, 10, -4 }, { 4695, 10, -4 }, { 1973, 10, -4 }, { -4661, 10, -4 }, { 6444, 10, -4 }, { 9491, 10, -4 }, { -3486, 10, -4 }, { 1931, 10, -3 }, { 2076, 10, -3 }, { -1334, 10, -4 }, { -12249, 10, -4 }, { 7643, 10, -4 }, { 1586, 10, -4 }, { -16347, 10, -4 }, { -689, 10, -3 }, { -3543, 10, -4 }, { 12393, 10, -4 }, { -5049, 10, -4 }, { 6272, 10, -4 }, { 18105, 10, -4 }, { 19805, 10, -4 }, { 26117, 10, -4 }, { -17124, 10, -4 }, { 18653, 10, -4 }, { -21586, 10, -4 }, { 13938, 10, -4 }, { 13578, 10, -4 }, { 6764, 10, -4 }, { 10608, 10, -4 }, { -6506, 10, -4 }, { -12558, 10, -4 }, { 27948, 10, -4 }, { -25632, 10, -4 }, { 799, 10, -3 }, { 30782, 10, -4 }, { 21094, 10, -4 }, { 17523, 10, -4 }, { 1384, 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 "0049E7D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 962299, 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 { 55983, 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 { "10032420 55 17677328303645018585", "10864689 126 18050846615663333972", "1100329 8 18338238154932784305", "11513181 2 18056758947331475030", "12422481 6 18194377087350410160", "12553582 1 18051407375368303817", "12788726 201 18121502340896989288", "13122387 1 18049716317820574713", "14117953 113 17325195235284321805", "14647877 51 18339365266046667712", "14787075 74 18261404295236862726", "15160630 1 18121250741845723801", "15297060 5 17912371922143030155", "16067689 134 17765153861574884333", "16067689 302 18123187077340088239", "17093844 170 18119530096642702208", "17492 54 18042974163874095260", "19319366 153 17604996913990390083", "20028762 73 17188409907363676951", "20642791 35 18408887347378946171", "20764821 26 18408321094548026296", "20905425 154 18265337385567975607", "23559900 14 18411979161207609861", "238918 7 17833833050962565136", "3027735 51 17978510063720940633", "3052486 1 18187355494552889482", "3298306 158 18193831772195322405", "338550 245 18188489198062166388", "392239 28 18337947879525652744", "463206 1 18336555949176216665", "469060 322 16660940914512532575", "5047190 48 17112696449621482516", "508706 21 18186795898847359757", "5171179 24 18341333387486129236", "57527358 35 15403081062562381994", "57527585 103 17026289018409069043", "6823239 73 18410849949885640056" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59368, 10, -2 }, { 944, 10, -2 }, { 551, 10, -2 }, { 168, 10, -2 }, { 403, 10, -2 }, { 342, 10, -2 }, { -4, 10, -2 }, { -334, 10, -2 }, { 244, 10, -2 }, { -31, 10, -1 }, { -104, 10, -2 }, { -115, 10, -2 }, { -5, 10, -1 }, { 123, 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 { 126805, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3278, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 62, 7, 22, 26, 9, 55, 68, 40, 11, 6, 3, 19, 34, 46, 32, 14, 64, 42, 67, 35, 41, 30, 5, 10, 65, 13, 58, 21, 24, 61, 15, 39, 8, 57, 66, 27, 53, 18, 28, 31, 60, 4, 52, 12, 38, 45, 49, 54, 48, 63, 20, 56, 36, 47, 37, 25, 33, 23, 29, 50, 43, 17, 59, 16, 51, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "38", "1 -0.57", "10 -0.14", "14 -0.15", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 0.42", "2 -0.43", "20 0.06", "21 0.06", "22 0.12", "23 0.12", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.66", "29 0.69", "3 -0.57", "30 0.34", "31 0.57", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.37", "52 0.37", "53 0.15", "54 0.37", "6 -0.55", "7 -0.55", "8 -0.55", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "4 9 11 12 13 hydrophobe", "5 6 7 22 23 29 rings", "6 10 14 15 16 17 18 rings", "6 22 23 24 25 26 27 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 12 } }