PC-Compounds ::= { { id { id cid 20853747 }, 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 { cl, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 16, 16, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 28, 22, 30, 17, 18, 25, 31, 9, 12, 13, 14, 18, 36, 17, 19, 37, 10, 15, 13, 43, 44, 17, 32, 33, 15, 16, 34, 35, 18, 20, 21, 22, 26, 23, 38, 24, 39, 27, 25, 40, 25, 41, 28, 42, 29, 45, 29, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { -49097, 10, -4 }, { -69827, 10, -4 }, { -21337, 10, -4 }, { 28886, 10, -4 }, { 7076, 10, -3 }, { -8098, 10, -4 }, { 37111, 10, -4 }, { -42122, 10, -4 }, { -2637, 10, -4 }, { 10557, 10, -4 }, { -1632, 10, -4 }, { -22448, 10, -4 }, { 1419, 10, -4 }, { 51013, 10, -4 }, { 13206, 10, -4 }, { 56232, 10, -4 }, { -28302, 10, -4 }, { 26849, 10, -4 }, { -51176, 10, -4 }, { 55498, 10, -4 }, { 61847, 10, -4 }, { -64853, 10, -4 }, { 60378, 10, -4 }, { 66728, 10, -4 }, { 65992, 10, -4 }, { -46302, 10, -4 }, { -73657, 10, -4 }, { -55106, 10, -4 }, { -68784, 10, -4 }, { -70792, 10, -4 }, { 69694, 10, -4 }, { -25087, 10, -4 }, { -26707, 10, -4 }, { 52398, 10, -4 }, { 56591, 10, -4 }, { 34806, 10, -4 }, { -46398, 10, -4 }, { 51196, 10, -4 }, { 62462, 10, -4 }, { 59505, 10, -4 }, { 71087, 10, -4 }, { -35845, 10, -4 }, { 5585, 10, -4 }, { -11158, 10, -4 }, { -84325, 10, -4 }, { -7576, 10, -3 }, { -74516, 10, -4 }, { -6099, 10, -3 }, { -77839, 10, -4 }, { 75594, 10, -4 }, { 59237, 10, -4 }, { 73963, 10, -4 } }, y { { 4413, 10, -3 }, { -10452, 10, -4 }, { 391, 10, -3 }, { -18465, 10, -4 }, { 33206, 10, -4 }, { -20184, 10, -4 }, { -20225, 10, -4 }, { -6562, 10, -4 }, { -2102, 10, -3 }, { -20904, 10, -4 }, { -18589, 10, -4 }, { -20062, 10, -4 }, { -19501, 10, -4 }, { -19636, 10, -4 }, { -19979, 10, -4 }, { -5669, 10, -4 }, { -6068, 10, -4 }, { -19578, 10, -4 }, { 4313, 10, -4 }, { 1833, 10, -4 }, { -107, 10, -4 }, { 2149, 10, -4 }, { 14898, 10, -4 }, { 12958, 10, -4 }, { 2046, 10, -3 }, { 17294, 10, -4 }, { 12968, 10, -4 }, { 28112, 10, -4 }, { 25949, 10, -4 }, { -15488, 10, -4 }, { 4031, 10, -3 }, { -2499, 10, -3 }, { -25976, 10, -4 }, { -2443, 10, -3 }, { -25692, 10, -4 }, { -20911, 10, -4 }, { -15729, 10, -4 }, { -2383, 10, -4 }, { -584, 10, -3 }, { 20155, 10, -4 }, { 1724, 10, -3 }, { 19666, 10, -4 }, { -1811, 10, -3 }, { -18186, 10, -4 }, { 1136, 10, -3 }, { 34282, 10, -4 }, { -25757, 10, -4 }, { -15555, 10, -4 }, { -9489, 10, -4 }, { 35554, 10, -4 }, { 41756, 10, -4 }, { 50261, 10, -4 } }, z { { 4421, 10, -4 }, { -1968, 10, -4 }, { 4572, 10, -4 }, { -1611, 10, -3 }, { 637, 10, -4 }, { 4116, 10, -4 }, { 536, 10, -3 }, { 1421, 10, -4 }, { 16354, 10, -4 }, { 14803, 10, -4 }, { -18681, 10, -4 }, { 2632, 10, -4 }, { -5589, 10, -4 }, { 1612, 10, -4 }, { 1422, 10, -4 }, { 1359, 10, -4 }, { 302, 10, -3 }, { -4025, 10, -4 }, { 1213, 10, -4 }, { -10377, 10, -4 }, { 12853, 10, -4 }, { -467, 10, -4 }, { -1062, 10, -3 }, { 1261, 10, -3 }, { 873, 10, -4 }, { 2725, 10, -4 }, { -636, 10, -4 }, { 2556, 10, -4 }, { 877, 10, -4 }, { -15273, 10, -4 }, { -1169, 10, -3 }, { -6778, 10, -4 }, { 10824, 10, -4 }, { -8154, 10, -4 }, { 885, 10, -3 }, { 15234, 10, -4 }, { 301, 10, -4 }, { -1942, 10, -3 }, { 22066, 10, -4 }, { -20067, 10, -4 }, { 21596, 10, -4 }, { 4058, 10, -4 }, { -25807, 10, -4 }, { -22152, 10, -4 }, { -1933, 10, -4 }, { 727, 10, -4 }, { -14785, 10, -4 }, { -20144, 10, -4 }, { -21119, 10, -4 }, { -19598, 10, -4 }, { -14611, 10, -4 }, { -10065, 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 "013E33F300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 864948, 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 { 55822, 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 17417256416218480326", "10673678 19 18201440251178916790", "10883706 163 18187362095406622069", "11007060 377 18335427863674203491", "11386260 185 18201167547142213846", "11578821 258 18192148197420938621", "11991303 11 16988833995399036079", "12047536 79 14129061430701132918", "12539765 74 18202008690027034175", "12821665 9 18412261749297807247", "12857493 111 17903923606009276419", "12895837 130 18340769350616124303", "13782708 43 8718822072439067619", "14202776 33 18131058339047716239", "14565420 104 18113335280622963066", "14930077 153 18272929453861327375", "15840311 113 18334297526395990382", "16096371 109 16298383527085622466", "16994733 274 18411132533101199515", "17686467 74 18114183060692140035", "20058555 10 18411702049843819017", "20691028 202 18409728439430293656", "21298829 104 18335987544951907116", "21344244 181 12391515304170029724", "21424621 283 18334014969277892899", "21585481 151 10881396517773146464", "21641784 216 16271932553912283410", "23191077 185 18411689976632922459", "24771293 8 18333733528444227261", "2748736 6 18408601465955706752", "2838139 119 18341609296137985366", "3418910 222 18412269467354356569", "3918712 181 18335414651801412433", "4169191 19 18335137613572956437", "44249763 50 17631999966576016226", "445580 167 18342729737505573895", "5104073 3 15647638759428600715", "5109719 28 18339372932209805120", "5372103 7 16557885980081964976", "6898599 12 18200592617655228302" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58647, 10, -2 }, { 2603, 10, -2 }, { 46, 10, -1 }, { 125, 10, -2 }, { 58, 10, -2 }, { 484, 10, -2 }, { 18, 10, -2 }, { 2259, 10, -2 }, { 207, 10, -2 }, { -137, 10, -2 }, { 28, 10, -2 }, { -113, 10, -2 }, { -39, 10, -2 }, { -224, 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 { 124331, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3279, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 28, 101, 108, 11, 131, 65, 143, 58, 141, 17, 48, 135, 118, 75, 103, 34, 105, 35, 32, 69, 125, 85, 21, 57, 100, 104, 102, 139, 117, 115, 79, 60, 111, 56, 94, 99, 129, 122, 138, 2, 33, 66, 133, 123, 45, 52, 24, 144, 120, 80, 67, 18, 40, 54, 7, 29, 10, 59, 130, 132, 51, 55, 25, 13, 53, 50, 47, 92, 19, 128, 74, 87, 83, 109, 119, 86, 68, 110, 106, 124, 27, 30, 39, 121, 96, 97, 91, 14, 114, 62, 12, 81, 95, 136, 82, 84, 88, 142, 73, 5, 23, 43, 93, 72, 134, 64, 20, 112, 137, 15, 44, 116, 90, 70, 107, 113, 126, 41, 61, 37, 63, 38, 8, 145, 78, 16, 98, 6, 36, 127, 46, 140, 76, 3, 42, 9, 49, 71, 26, 22, 89, 4, 77 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "10 -0.23", "11 -0.88", "12 0.32", "13 -0.07", "14 0.44", "15 0.14", "16 -0.14", "17 0.57", "18 0.72", "19 0.12", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.18", "29 -0.15", "3 -0.57", "30 0.28", "31 0.28", "36 0.37", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "44 0.4", "45 0.15", "46 0.15", "5 -0.36", "6 0.31", "7 -0.73", "8 -0.55", "9 -0.42" } }, { 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 { 1, 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 { "11", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "5 6 9 10 13 15 rings", "6 16 20 21 23 24 25 rings", "6 19 22 26 27 28 29 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 10 } } }