PC-Compounds ::= { { id { id cid 52856308 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 7, 16, 12, 24, 32, 26, 33, 8, 9, 14, 12, 15, 49, 20, 12, 13, 34, 10, 35, 36, 11, 37, 38, 16, 39, 40, 41, 42, 43, 44, 45, 46, 17, 47, 48, 19, 18, 50, 51, 21, 22, 20, 52, 23, 24, 53, 25, 54, 27, 28, 26, 26, 55, 29, 56, 30, 57, 31, 58, 31, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 13, bottom 12, below 34, parity counterclockwise, 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 { { -243, 10, -2 }, { 28936, 10, -4 }, { 24438, 10, -4 }, { 8897, 10, -4 }, { 17847, 10, -4 }, { 48361, 10, -4 }, { -38027, 10, -4 }, { 32387, 10, -4 }, { 12939, 10, -4 }, { -1853, 10, -4 }, { -7234, 10, -4 }, { 36108, 10, -4 }, { 37386, 10, -4 }, { 1373, 10, -3 }, { 54076, 10, -4 }, { -21729, 10, -4 }, { 56384, 10, -4 }, { 43723, 10, -4 }, { -33501, 10, -4 }, { -43311, 10, -4 }, { 39825, 10, -4 }, { 35924, 10, -4 }, { -57553, 10, -4 }, { 28132, 10, -4 }, { 2423, 10, -3 }, { 20334, 10, -4 }, { -62768, 10, -4 }, { -66146, 10, -4 }, { -76579, 10, -4 }, { -79955, 10, -4 }, { -85172, 10, -4 }, { 32962, 10, -4 }, { 1507, 10, -4 }, { 37112, 10, -4 }, { 18048, 10, -4 }, { 14432, 10, -4 }, { -7929, 10, -4 }, { -3188, 10, -4 }, { -6211, 10, -4 }, { -1374, 10, -4 }, { 31677, 10, -4 }, { 3704, 10, -3 }, { 47841, 10, -4 }, { 15608, 10, -4 }, { 2956, 10, -4 }, { 18793, 10, -4 }, { 63655, 10, -4 }, { 47663, 10, -4 }, { 53851, 10, -4 }, { 60937, 10, -4 }, { 63699, 10, -4 }, { -34641, 10, -4 }, { 46287, 10, -4 }, { 38858, 10, -4 }, { 18672, 10, -4 }, { -56334, 10, -4 }, { -62382, 10, -4 }, { -80645, 10, -4 }, { -8665, 10, -3 }, { -95925, 10, -4 }, { 33471, 10, -4 }, { 42878, 10, -4 }, { 28475, 10, -4 }, { 7253, 10, -4 }, { -2236, 10, -4 }, { -7261, 10, -4 } }, y { { 6337, 10, -4 }, { -1897, 10, -3 }, { 17197, 10, -4 }, { 32862, 10, -4 }, { -29497, 10, -4 }, { -14291, 10, -4 }, { 6578, 10, -4 }, { -29557, 10, -4 }, { -15855, 10, -4 }, { -14954, 10, -4 }, { -791, 10, -4 }, { -20529, 10, -4 }, { -43735, 10, -4 }, { -38048, 10, -4 }, { -5122, 10, -4 }, { 348, 10, -4 }, { 879, 10, -3 }, { 1518, 10, -3 }, { -3439, 10, -4 }, { 684, 10, -4 }, { 13236, 10, -4 }, { 23045, 10, -4 }, { -875, 10, -4 }, { 19155, 10, -4 }, { 28965, 10, -4 }, { 2702, 10, -3 }, { -11687, 10, -4 }, { 8415, 10, -4 }, { -13209, 10, -4 }, { 6894, 10, -4 }, { -3919, 10, -4 }, { 9026, 10, -4 }, { 40744, 10, -4 }, { -25655, 10, -4 }, { -8353, 10, -4 }, { -1266, 10, -3 }, { -21907, 10, -4 }, { -17786, 10, -4 }, { 2057, 10, -4 }, { 6362, 10, -4 }, { -48736, 10, -4 }, { -49918, 10, -4 }, { -43589, 10, -4 }, { -48621, 10, -4 }, { -37535, 10, -4 }, { -35408, 10, -4 }, { -9394, 10, -4 }, { -4499, 10, -4 }, { -16494, 10, -4 }, { 15253, 10, -4 }, { 8217, 10, -4 }, { -8384, 10, -4 }, { 7052, 10, -4 }, { 24606, 10, -4 }, { 34929, 10, -4 }, { -19146, 10, -4 }, { 16989, 10, -4 }, { -21638, 10, -4 }, { 14136, 10, -4 }, { -5103, 10, -4 }, { -1238, 10, -4 }, { 13519, 10, -4 }, { 8497, 10, -4 }, { 49426, 10, -4 }, { 34689, 10, -4 }, { 4461, 10, -3 } }, z { { -11709, 10, -4 }, { -19219, 10, -4 }, { 24976, 10, -4 }, { 8074, 10, -4 }, { 3733, 10, -4 }, { -7428, 10, -4 }, { -13853, 10, -4 }, { 2335, 10, -4 }, { 5698, 10, -4 }, { 1982, 10, -4 }, { 4176, 10, -4 }, { -9358, 10, -4 }, { -14, 10, -3 }, { 14867, 10, -4 }, { -17016, 10, -4 }, { 2, 10, -2 }, { -11165, 10, -4 }, { -6011, 10, -4 }, { 6092, 10, -4 }, { -309, 10, -3 }, { 724, 10, -3 }, { -14492, 10, -4 }, { -1814, 10, -4 }, { 12011, 10, -4 }, { -9722, 10, -4 }, { 3531, 10, -4 }, { 529, 10, -3 }, { -7679, 10, -4 }, { 6529, 10, -4 }, { -6441, 10, -4 }, { 664, 10, -4 }, { 32978, 10, -4 }, { -1238, 10, -4 }, { 11458, 10, -4 }, { -397, 10, -4 }, { 161, 10, -2 }, { 7876, 10, -4 }, { -8545, 10, -4 }, { 14715, 10, -4 }, { -1704, 10, -4 }, { -8054, 10, -4 }, { 8886, 10, -4 }, { -3443, 10, -4 }, { 12736, 10, -4 }, { 16704, 10, -4 }, { 2423, 10, -3 }, { -20169, 10, -4 }, { -25876, 10, -4 }, { 829, 10, -4 }, { -18773, 10, -4 }, { -2997, 10, -4 }, { 15631, 10, -4 }, { 13378, 10, -4 }, { -2484, 10, -3 }, { -16874, 10, -4 }, { 9887, 10, -4 }, { -13207, 10, -4 }, { 12041, 10, -4 }, { -10991, 10, -4 }, { 1627, 10, -4 }, { 29186, 10, -4 }, { 34191, 10, -4 }, { 42952, 10, -4 }, { -4639, 10, -4 }, { -9564, 10, -4 }, { 4062, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032685F400000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 86864, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45676, 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 { "10675989 125 18411143571410483492", "11204353 107 18263372528689723131", "11408170 132 18337377255436689405", "12522641 24 18272654571622427609", "13533116 47 18342174454079013355", "14681490 219 18411985732407346125", "14725015 67 18408880712377062944", "14931854 50 18338818736153945084", "15183329 4 14620523371715284401", "15322687 12 18335429006150964078", "15781502 237 18270123392919387089", "15890870 6 18261119608278729662", "17852330 31 18118993454529326715", "17909252 39 18270396079843487312", "19026451 147 18338798893141987754", "1979834 28 18339907294855876561", "20465049 17 18187649149714076824", "21344244 78 18118950413808238090", "23559900 14 17894918434337197343", "24893992 56 18334016115817954267", "255183 451 18197784301775569894", "4093350 32 17918278640963953071", "4144715 1 18260831471992566737", "437795 51 18408610279402885935", "44317340 157 18413105061509838343", "46194498 28 17968097564020877932", "513532 50 18060694014090731568", "552612 73 17969216734304525645", "5776283 40 18192445275791861044", "59755656 215 18408041827511709157" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6407, 10, -1 }, { 1895, 10, -2 }, { 459, 10, -2 }, { 178, 10, -2 }, { 4896, 10, -2 }, { 155, 10, -2 }, { 11, 10, -1 }, { 196, 10, -2 }, { -42, 10, -1 }, { -77, 10, -1 }, { 52, 10, -2 }, { -274, 10, -2 }, { -48, 10, -2 }, { 135, 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 { 13439, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3643, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 137, 20, 104, 108, 167, 173, 38, 116, 96, 107, 101, 13, 135, 170, 88, 78, 47, 83, 70, 33, 11, 145, 60, 92, 97, 130, 159, 89, 17, 73, 153, 67, 141, 30, 12, 172, 55, 3, 157, 148, 21, 113, 39, 22, 90, 77, 109, 82, 119, 1, 8, 52, 143, 79, 139, 98, 65, 151, 28, 158, 112, 164, 6, 171, 99, 152, 168, 27, 34, 23, 147, 2, 66, 106, 72, 4, 169, 36, 111, 166, 25, 138, 93, 165, 35, 125, 121, 80, 26, 41, 86, 10, 124, 132, 146, 85, 63, 51, 62, 57, 84, 142, 128, 155, 102, 126, 120, 59, 45, 117, 75, 42, 129, 134, 56, 37, 118, 133, 123, 50, 161, 95, 31, 122, 7, 68, 110, 144, 19, 162, 40, 154, 91, 64, 140, 54, 18, 150, 9, 53, 71, 61, 49, 136, 16, 103, 58, 15, 160, 105, 74, 69, 24, 114, 163, 131, 156, 44, 43, 94, 81, 127, 29, 115, 149, 32, 87, 46, 14, 174, 48, 76, 100 } } } } }, 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 -0.02", "11 0.18", "12 0.57", "14 0.27", "15 0.3", "16 -0.04", "17 0.14", "18 -0.14", "19 -0.15", "2 -0.57", "20 0.23", "21 -0.15", "22 -0.15", "23 0.05", "24 0.08", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.28", "33 0.28", "4 -0.36", "49 0.37", "5 -0.81", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "7 -0.41", "8 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 { 13, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 16 19 20 rings", "6 18 21 22 24 25 26 rings", "6 23 27 28 29 30 31 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }