PC-Compounds ::= { { id { id cid 53533488 }, 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 }, element { f, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 20, 13, 25, 28, 26, 29, 10, 13, 14, 7, 8, 15, 21, 9, 21, 11, 12, 30, 16, 17, 31, 32, 33, 15, 34, 35, 36, 37, 38, 18, 39, 19, 40, 20, 41, 20, 42, 22, 23, 24, 25, 43, 27, 44, 26, 27, 45, 46, 47, 48, 49, 50, 51 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 11, bottom 12, below 30, 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 }, conformers { { x { { 86174, 10, -4 }, { 10258, 10, -4 }, { -59762, 10, -4 }, { -77227, 10, -4 }, { 29672, 10, -4 }, { -2215, 10, -4 }, { -13351, 10, -4 }, { -3904, 10, -4 }, { -17004, 10, -4 }, { 37991, 10, -4 }, { 50923, 10, -4 }, { 40328, 10, -4 }, { 16903, 10, -4 }, { 35635, 10, -4 }, { 1143, 10, -3 }, { 51304, 10, -4 }, { 62452, 10, -4 }, { 63213, 10, -4 }, { 7436, 10, -3 }, { 74741, 10, -4 }, { -22357, 10, -4 }, { -36431, 10, -4 }, { -41363, 10, -4 }, { -45198, 10, -4 }, { -55061, 10, -4 }, { -63829, 10, -4 }, { -58897, 10, -4 }, { -63287, 10, -4 }, { -85499, 10, -4 }, { 32818, 10, -4 }, { 45289, 10, -4 }, { 46301, 10, -4 }, { 30712, 10, -4 }, { 38398, 10, -4 }, { 2856, 10, -3 }, { 44334, 10, -4 }, { 1014, 10, -3 }, { 17861, 10, -4 }, { 42399, 10, -4 }, { 62616, 10, -4 }, { 63513, 10, -4 }, { 8333, 10, -3 }, { -34759, 10, -4 }, { -41643, 10, -4 }, { -65108, 10, -4 }, { -66921, 10, -4 }, { -71255, 10, -4 }, { -54545, 10, -4 }, { -95827, 10, -4 }, { -83228, 10, -4 }, { -85069, 10, -4 } }, y { { -16563, 10, -4 }, { 5589, 10, -4 }, { 21553, 10, -4 }, { 115, 10, -4 }, { 11426, 10, -4 }, { -6574, 10, -4 }, { 846, 10, -4 }, { -19845, 10, -4 }, { -21457, 10, -4 }, { 11774, 10, -4 }, { 418, 10, -3 }, { 26177, 10, -4 }, { 5759, 10, -4 }, { 17487, 10, -4 }, { -354, 10, -4 }, { -9613, 10, -4 }, { 10968, 10, -4 }, { -1662, 10, -3 }, { 3962, 10, -4 }, { -9832, 10, -4 }, { -8919, 10, -4 }, { -6569, 10, -4 }, { 6478, 10, -4 }, { -17328, 10, -4 }, { 8768, 10, -4 }, { -1992, 10, -4 }, { -15038, 10, -4 }, { 27046, 10, -4 }, { -11423, 10, -4 }, { 6957, 10, -4 }, { 32614, 10, -4 }, { 26457, 10, -4 }, { 30951, 10, -4 }, { 27879, 10, -4 }, { 17506, 10, -4 }, { 11714, 10, -4 }, { 728, 10, -3 }, { -847, 10, -3 }, { -15032, 10, -4 }, { 21646, 10, -4 }, { -2736, 10, -3 }, { 9231, 10, -4 }, { 15057, 10, -4 }, { -27603, 10, -4 }, { -23868, 10, -4 }, { 37238, 10, -4 }, { 21169, 10, -4 }, { 2742, 10, -3 }, { -7895, 10, -4 }, { -16942, 10, -4 }, { -17786, 10, -4 } }, z { { 1792, 10, -4 }, { 17325, 10, -4 }, { 349, 10, -4 }, { 3122, 10, -4 }, { 6082, 10, -4 }, { -4195, 10, -4 }, { -341, 10, -3 }, { -3399, 10, -4 }, { -1997, 10, -4 }, { -5926, 10, -4 }, { -3882, 10, -4 }, { -10438, 10, -4 }, { 6927, 10, -4 }, { 17924, 10, -4 }, { -5886, 10, -4 }, { -5917, 10, -4 }, { 67, 10, -4 }, { -4004, 10, -4 }, { 1983, 10, -4 }, { -53, 10, -4 }, { -2041, 10, -4 }, { -723, 10, -4 }, { -826, 10, -4 }, { 672, 10, -4 }, { 464, 10, -4 }, { 1859, 10, -4 }, { 1963, 10, -4 }, { -12334, 10, -4 }, { 4503, 10, -4 }, { -14271, 10, -4 }, { -3132, 10, -4 }, { -19631, 10, -4 }, { -12691, 10, -4 }, { 16072, 10, -4 }, { 26272, 10, -4 }, { 21146, 10, -4 }, { -1362, 10, -3 }, { -9405, 10, -4 }, { -8979, 10, -4 }, { 1944, 10, -4 }, { -5582, 10, -4 }, { 5098, 10, -4 }, { -1887, 10, -4 }, { 788, 10, -4 }, { 3007, 10, -4 }, { -10763, 10, -4 }, { -17002, 10, -4 }, { -18911, 10, -4 }, { 5389, 10, -4 }, { 13687, 10, -4 }, { -4403, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0330DB3000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 924592, 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 { 35527, 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 { "100830 39 18410010997050408573", "10299344 5 18113618984729481890", "10580692 12 18408887356053088290", "10670039 82 18411132503348125689", "10674148 151 18113616790560006090", "11408170 108 15769509621332659734", "11719270 70 17846501422470379126", "12664476 115 18201999928820783433", "13885169 127 18408322168221336701", "14123256 10 11097854099273582438", "14251752 14 18342739611123385384", "14251764 18 18343865537042696510", "1454969 45 11674880008753000258", "14856354 85 15864076481359021443", "14933364 13 18408605876633782301", "15142383 8 18412540995144325788", "15183329 4 17274833470804746067", "15537594 2 14779542422029111416", "15840311 113 17677335034186274493", "18608769 82 18340491170855574323", "19611394 137 17896898732336075779", "19841028 212 18264487292389763594", "20281389 69 18411699911192471265", "21095086 128 17095241427599208795", "21315759 40 18201443609858646637", "21315763 28 18334859441689502549", "21792961 116 18272369750850174113", "22224240 67 14707206651539053345", "23536379 177 18409168826887728008", "23559900 14 17988072400331006664", "2838139 119 17703785916965223013", "3004659 81 18410855473909810722", "3009799 131 15698001833788305346", "34797466 226 11386360435837914418", "4073 2 18041565870516757778", "4098825 35 18334576871786593620", "4325135 7 8718828686836344610", "4339292 15 15410601641710726407", "504579 68 18261098708699244463", "59682541 35 7853565803960953350", "59755656 520 18336823182526878423" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54702, 10, -2 }, { 2662, 10, -2 }, { 236, 10, -2 }, { 1, 10, 0 }, { 301, 10, -2 }, { 75, 10, -2 }, { -27, 10, -2 }, { -272, 10, -2 }, { -15, 10, -2 }, { 75, 10, -2 }, { 47, 10, -2 }, { -53, 10, -2 }, { 48, 10, -2 }, { 118, 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 { 1165143, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 308, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 67, 175, 11, 26, 77, 10, 63, 156, 90, 105, 163, 53, 125, 47, 8, 134, 56, 27, 154, 131, 155, 120, 3, 153, 52, 54, 80, 71, 61, 165, 22, 5, 79, 180, 45, 89, 50, 141, 99, 133, 12, 28, 123, 64, 114, 48, 148, 33, 31, 51, 57, 172, 72, 55, 30, 20, 6, 132, 118, 9, 2, 126, 122, 44, 129, 18, 29, 76, 158, 7, 121, 150, 157, 179, 95, 100, 40, 142, 70, 145, 143, 87, 159, 19, 152, 37, 138, 128, 174, 170, 147, 104, 35, 107, 182, 137, 171, 102, 14, 135, 4, 106, 78, 110, 68, 167, 169, 23, 162, 149, 181, 151, 109, 75, 94, 43, 96, 177, 39, 17, 117, 24, 111, 160, 113, 15, 98, 146, 127, 101, 115, 168, 144, 83, 69, 34, 62, 130, 166, 119, 13, 16, 136, 46, 74, 173, 59, 112, 82, 103, 178, 116, 140, 41, 93, 73, 81, 42, 21, 176, 161, 124, 65, 49, 60, 164, 91, 66, 58, 86, 88, 84, 38, 92, 97, 36, 32, 108, 139, 85, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.19", "10 0.44", "11 -0.14", "13 0.57", "14 0.3", "15 0.32", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.19", "21 0.46", "22 0.05", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 -0.15", "28 0.28", "29 0.28", "3 -0.36", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.66", "6 0.58", "7 -0.71", "8 -0.42", "9 -0.23" } }, { 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 { 8, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 7 9 21 cation", "5 6 7 8 9 21 rings", "6 11 16 17 18 19 20 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 29, 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 } } }