PC-Compounds ::= { { id { id cid 69781973 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 19, 23, 19, 27, 34, 28, 35, 10, 16, 18, 11, 17, 19, 18, 20, 18, 21, 21, 54, 55, 11, 12, 36, 13, 37, 14, 38, 39, 15, 40, 41, 15, 42, 43, 44, 45, 17, 46, 47, 48, 49, 22, 24, 22, 25, 26, 50, 51, 27, 52, 28, 53, 29, 30, 28, 31, 56, 32, 57, 33, 58, 33, 59, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 11, bottom 12, below 36, parity any, type tetrahedral }, tetrahedral { center 11, above 6, top 10, bottom 13, below 37, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 47189, 10, -4 }, { 43777, 10, -4 }, { -57792, 10, -4 }, { -73836, 10, -4 }, { -1594, 10, -4 }, { 26197, 10, -4 }, { -20068, 10, -4 }, { -2213, 10, -3 }, { -42852, 10, -4 }, { 7851, 10, -4 }, { 21603, 10, -4 }, { 2912, 10, -4 }, { 21703, 10, -4 }, { 2844, 10, -4 }, { 16641, 10, -4 }, { 3093, 10, -4 }, { 16596, 10, -4 }, { -1527, 10, -3 }, { 39435, 10, -4 }, { -33148, 10, -4 }, { -35189, 10, -4 }, { -41371, 10, -4 }, { 60898, 10, -4 }, { -38977, 10, -4 }, { -55034, 10, -4 }, { 6217, 10, -3 }, { -52557, 10, -4 }, { -60597, 10, -4 }, { 72082, 10, -4 }, { 5344, 10, -3 }, { 73263, 10, -4 }, { 5462, 10, -3 }, { 6453, 10, -3 }, { -62981, 10, -4 }, { -77447, 10, -4 }, { 9143, 10, -4 }, { 28731, 10, -4 }, { 9749, 10, -4 }, { -6868, 10, -4 }, { 15486, 10, -4 }, { 31877, 10, -4 }, { -279, 10, -4 }, { -4417, 10, -4 }, { 16246, 10, -4 }, { 2368, 10, -3 }, { 4077, 10, -4 }, { -3935, 10, -4 }, { 2046, 10, -3 }, { 15578, 10, -4 }, { 66701, 10, -4 }, { 6478, 10, -3 }, { -32831, 10, -4 }, { -61534, 10, -4 }, { -52402, 10, -4 }, { -37729, 10, -4 }, { 78949, 10, -4 }, { 45717, 10, -4 }, { 80982, 10, -4 }, { 47843, 10, -4 }, { 65453, 10, -4 }, { -7118, 10, -3 }, { -5508, 10, -3 }, { -66837, 10, -4 }, { -88305, 10, -4 }, { -74555, 10, -4 }, { -7275, 10, -3 } }, y { { -7508, 10, -4 }, { 1582, 10, -4 }, { 32434, 10, -4 }, { 11499, 10, -4 }, { -10959, 10, -4 }, { -8751, 10, -4 }, { 3405, 10, -4 }, { -19803, 10, -4 }, { -28623, 10, -4 }, { -12975, 10, -4 }, { -17546, 10, -4 }, { -23107, 10, -4 }, { -32241, 10, -4 }, { -37525, 10, -4 }, { -41697, 10, -4 }, { -1815, 10, -4 }, { -6252, 10, -4 }, { -9042, 10, -4 }, { -4385, 10, -4 }, { 5302, 10, -4 }, { -17556, 10, -4 }, { -5192, 10, -4 }, { -3414, 10, -4 }, { 17827, 10, -4 }, { -3092, 10, -4 }, { 10372, 10, -4 }, { 19996, 10, -4 }, { 9527, 10, -4 }, { 19008, 10, -4 }, { 14551, 10, -4 }, { 31824, 10, -4 }, { 27366, 10, -4 }, { 36003, 10, -4 }, { 35388, 10, -4 }, { 154, 10, -2 }, { -3265, 10, -4 }, { -16802, 10, -4 }, { -22571, 10, -4 }, { -20392, 10, -4 }, { -33512, 10, -4 }, { -35136, 10, -4 }, { -44172, 10, -4 }, { -38817, 10, -4 }, { -51922, 10, -4 }, { -41772, 10, -4 }, { 8357, 10, -4 }, { -1506, 10, -4 }, { 1317, 10, -4 }, { -1554, 10, -3 }, { -1041, 10, -3 }, { -4024, 10, -4 }, { 26145, 10, -4 }, { -11068, 10, -4 }, { -29488, 10, -4 }, { -37276, 10, -4 }, { 1586, 10, -3 }, { 7992, 10, -4 }, { 38548, 10, -4 }, { 30612, 10, -4 }, { 45979, 10, -4 }, { 28584, 10, -4 }, { 34702, 10, -4 }, { 45619, 10, -4 }, { 16634, 10, -4 }, { 7673, 10, -4 }, { 24932, 10, -4 } }, z { { 155, 10, -3 }, { 2224, 10, -3 }, { 3805, 10, -4 }, { -4922, 10, -4 }, { 5792, 10, -4 }, { 11028, 10, -4 }, { 5149, 10, -4 }, { -1003, 10, -4 }, { -7816, 10, -4 }, { -5438, 10, -4 }, { 95, 10, -4 }, { -15968, 10, -4 }, { 4724, 10, -4 }, { -10972, 10, -4 }, { -608, 10, -3 }, { 16346, 10, -4 }, { 21756, 10, -4 }, { 3174, 10, -4 }, { 12404, 10, -4 }, { 2679, 10, -4 }, { -3382, 10, -4 }, { -1738, 10, -4 }, { 2191, 10, -4 }, { 4441, 10, -4 }, { -4288, 10, -4 }, { -3594, 10, -4 }, { 1926, 10, -4 }, { -2444, 10, -4 }, { 107, 10, -3 }, { -13638, 10, -4 }, { -4309, 10, -4 }, { -19016, 10, -4 }, { -14352, 10, -4 }, { 16757, 10, -4 }, { -18163, 10, -4 }, { -10424, 10, -4 }, { -8208, 10, -4 }, { -24559, 10, -4 }, { -20048, 10, -4 }, { 13667, 10, -4 }, { 763, 10, -3 }, { -19109, 10, -4 }, { -2879, 10, -4 }, { -2162, 10, -4 }, { -14492, 10, -4 }, { 12313, 10, -4 }, { 24778, 10, -4 }, { 28664, 10, -4 }, { 2748, 10, -3 }, { -3925, 10, -4 }, { 12426, 10, -4 }, { 7852, 10, -4 }, { -778, 10, -3 }, { -4576, 10, -4 }, { -9088, 10, -4 }, { 8881, 10, -4 }, { -17562, 10, -4 }, { -681, 10, -4 }, { -26859, 10, -4 }, { -18546, 10, -4 }, { 19269, 10, -4 }, { 24301, 10, -4 }, { 1665, 10, -3 }, { -18528, 10, -4 }, { -25357, 10, -4 }, { -20787, 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 "0428C9D500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1371358, 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 { 50846, 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 { "10554248 39 18267850705935455711", "10673678 19 18410862049188398486", "10906281 52 18412270506345610579", "12061779 8 16881059995385242020", "13165054 235 18262507118015970989", "13383665 225 18342468049701379495", "14664723 55 18411986857909908100", "14790565 3 18338519746084355212", "15082195 135 18343584032090931240", "15160629 57 17677062333907221957", "15198563 99 17626370578579910207", "15400415 2 18200867362929615907", "15475509 35 9655572986024497316", "15840311 113 18114181921576189454", "16989378 47 13470689213363745333", "16992727 255 18272653467831650320", "16994733 274 18187922932520463536", "17686467 74 17240482525511713197", "17980427 23 17967534609566513911", "19053607 189 18341039744571735393", "20691028 202 18338513157763278916", "20715895 44 18410579505265913196", "21298829 104 18187931746236856420", "22122407 14 18114189691510131528", "22393880 68 17274522305015173079", "23522609 53 17702399351308924593", "23559900 14 17700686256015980055", "23569914 152 15406411135459851045", "23569943 247 12606866712127025052", "27425 322 18040435473241365450", "3418910 222 18411987958224038769", "3918712 181 18413385458064999364", "392239 28 15792009039055873214", "4058900 60 18411986831982414090", "4073 2 18409168775850008403", "4169191 19 18335138687573405757", "4258327 124 18335423474301885817", "474113 269 8718544961840519217", "5265222 85 18200030775665582402", "5911458 16 18334298677674637260", "6057620 51 18411974764062646087", "6328613 192 18408040723346684201", "6636735 143 15647057088140264025", "99344 41 18410856573363507244" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6719, 10, -1 }, { 2152, 10, -2 }, { 48, 10, -1 }, { 164, 10, -2 }, { 112, 10, -2 }, { 58, 10, -2 }, { 27, 10, -2 }, { -2738, 10, -2 }, { -517, 10, -2 }, { -161, 10, -2 }, { -144, 10, -2 }, { -75, 10, -2 }, { -45, 10, -2 }, { -338, 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 { 1456193, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3632, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 78, 61, 47, 55, 85, 87, 22, 28, 29, 40, 98, 81, 94, 26, 113, 109, 99, 20, 97, 63, 53, 30, 80, 89, 17, 91, 92, 51, 54, 102, 66, 19, 73, 39, 111, 62, 88, 90, 57, 69, 14, 58, 32, 104, 110, 75, 44, 52, 1, 72, 4, 112, 82, 59, 105, 106, 12, 67, 93, 15, 48, 68, 103, 96, 11, 18, 95, 33, 8, 45, 43, 107, 77, 37, 64, 7, 41, 84, 24, 65, 56, 60, 46, 3, 74, 13, 16, 108, 100, 70, 27, 101, 49, 34, 36, 76, 79, 6, 9, 50, 42, 83, 38, 31, 23, 35, 10, 71, 5, 86, 25, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.43", "10 0.37", "11 0.3", "16 0.37", "17 0.3", "18 0.72", "19 0.78", "2 -0.57", "20 0.31", "21 0.41", "23 0.42", "24 -0.15", "25 -0.15", "26 -0.14", "27 0.08", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "35 0.28", "4 -0.36", "5 -0.84", "52 0.15", "53 0.15", "54 0.4", "55 0.4", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "7 -0.62", "8 -0.62", "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 { 86, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 9 donor", "4 5 7 8 18 cation", "6 10 11 12 13 14 15 rings", "6 20 22 24 25 27 28 rings", "6 26 29 30 31 32 33 rings", "6 5 6 10 11 16 17 rings", "6 7 8 18 20 21 22 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }