PC-Compounds ::= { { id { id cid 57863814 }, 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 }, element { s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26 }, aid2 { 3, 4, 9, 10, 15, 17, 14, 25, 26, 12, 14, 35, 11, 17, 11, 27, 28, 14, 29, 30, 15, 13, 31, 32, 16, 33, 34, 19, 20, 36, 37, 18, 21, 22, 38, 39, 40, 41, 42, 43, 23, 44, 24, 45, 25, 46, 25, 47, 48, 49, 50 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 17562, 10, -4 }, { -23372, 10, -4 }, { 18997, 10, -4 }, { 11072, 10, -4 }, { 3949, 10, -3 }, { -75542, 10, -4 }, { 55227, 10, -4 }, { -14376, 10, -4 }, { 8763, 10, -4 }, { 33467, 10, -4 }, { -5054, 10, -4 }, { 65926, 10, -4 }, { 748, 10, -2 }, { 42739, 10, -4 }, { -10474, 10, -4 }, { 81595, 10, -4 }, { -24947, 10, -4 }, { -37953, 10, -4 }, { -5572, 10, -4 }, { 90835, 10, -4 }, { -40667, 10, -4 }, { -47869, 10, -4 }, { -53295, 10, -4 }, { -60499, 10, -4 }, { -6321, 10, -3 }, { -77643, 10, -4 }, { 842, 10, -3 }, { 142, 10, -2 }, { 32149, 10, -4 }, { 37775, 10, -4 }, { 71792, 10, -4 }, { 61687, 10, -4 }, { 68825, 10, -4 }, { 82442, 10, -4 }, { 56965, 10, -4 }, { 87399, 10, -4 }, { 74087, 10, -4 }, { 4926, 10, -4 }, { -1132, 10, -3 }, { -6394, 10, -4 }, { 85283, 10, -4 }, { 9559, 10, -3 }, { 98732, 10, -4 }, { -33086, 10, -4 }, { -46153, 10, -4 }, { -54725, 10, -4 }, { -68188, 10, -4 }, { -71181, 10, -4 }, { -76642, 10, -4 }, { -87978, 10, -4 } }, y { { -548, 10, -4 }, { -21186, 10, -4 }, { -7442, 10, -4 }, { 12456, 10, -4 }, { 1546, 10, -3 }, { 13738, 10, -4 }, { 10789, 10, -4 }, { -3233, 10, -4 }, { -1143, 10, -3 }, { 809, 10, -4 }, { -13252, 10, -4 }, { 18778, 10, -4 }, { 10965, 10, -4 }, { 9764, 10, -4 }, { -24172, 10, -4 }, { -1017, 10, -4 }, { -8486, 10, -4 }, { -2767, 10, -4 }, { -3748, 10, -3 }, { -8253, 10, -4 }, { 10204, 10, -4 }, { -10187, 10, -4 }, { 15755, 10, -4 }, { -4636, 10, -4 }, { 8335, 10, -4 }, { 27036, 10, -4 }, { -6779, 10, -4 }, { -20898, 10, -4 }, { 4877, 10, -4 }, { -9231, 10, -4 }, { 22441, 10, -4 }, { 2747, 10, -3 }, { 7468, 10, -4 }, { 17733, 10, -4 }, { 565, 10, -3 }, { 2352, 10, -4 }, { -8107, 10, -4 }, { -37057, 10, -4 }, { -41624, 10, -4 }, { -44365, 10, -4 }, { -12018, 10, -4 }, { -16773, 10, -4 }, { -1588, 10, -4 }, { 16166, 10, -4 }, { -20321, 10, -4 }, { 25874, 10, -4 }, { -10462, 10, -4 }, { 34213, 10, -4 }, { 27637, 10, -4 }, { 29729, 10, -4 } }, z { { -1994, 10, -4 }, { 2013, 10, -4 }, { 10735, 10, -4 }, { -2623, 10, -4 }, { 881, 10, -3 }, { 5619, 10, -4 }, { -7634, 10, -4 }, { -839, 10, -3 }, { -12985, 10, -4 }, { -9411, 10, -4 }, { -7504, 10, -4 }, { -2332, 10, -4 }, { 73, 10, -2 }, { -157, 10, -3 }, { -1193, 10, -4 }, { 63, 10, -3 }, { -2623, 10, -4 }, { -493, 10, -4 }, { 2549, 10, -4 }, { 10303, 10, -4 }, { -4849, 10, -4 }, { 5922, 10, -4 }, { -2786, 10, -4 }, { 7986, 10, -4 }, { 3632, 10, -4 }, { 887, 10, -4 }, { -22874, 10, -4 }, { -13523, 10, -4 }, { -19481, 10, -4 }, { -10001, 10, -4 }, { -10824, 10, -4 }, { 2815, 10, -4 }, { 15811, 10, -4 }, { 11308, 10, -4 }, { -16225, 10, -4 }, { -8038, 10, -4 }, { -3035, 10, -4 }, { 5613, 10, -4 }, { 10891, 10, -4 }, { -5915, 10, -4 }, { 18954, 10, -4 }, { 5345, 10, -4 }, { 13917, 10, -4 }, { -9873, 10, -4 }, { 9459, 10, -4 }, { -6421, 10, -4 }, { 12986, 10, -4 }, { 6054, 10, -4 }, { -10004, 10, -4 }, { 3299, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0372EE8600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 390663, 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 { 40615, 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 { "10 15 18260553363130797996", "10190108 129 17095520670026433380", "10674148 151 18187080673076418000", "12107183 9 18261392286867213516", "12778500 126 18408038512440242560", "12838862 33 18339630184151864349", "1361 4 9078852770178416148", "13673619 4 12107785224536587462", "13685833 64 10665232562127995989", "14068700 675 10807941461546552602", "14123256 34 7925912573815179589", "14150023 24 18408317774502110523", "14251764 18 18410571812367738342", "14257110 125 18409729573581026723", "14428016 86 18343304743373932049", "14444916 359 16515400755815806810", "14856354 85 15647055984101164034", "15183329 4 16917076559592864812", "15238133 3 18261684764975234356", "15510800 12 11169914944560075545", "15927050 60 18410012164960428694", "16992752 21 8790886311007972762", "20105231 36 14851604367681371720", "20281389 69 18410011083086618636", "20554085 129 17704062989621736402", "20567600 254 18411976967048358373", "21033648 29 18342451590706427137", "21150785 3 11167942468355123272", "21267235 1 9151168754054198253", "21403212 168 18409728443598608550", "21591340 7 18413101775611677127", "21756936 100 18340764931596125055", "23389318 12 9871743612101615088", "23522609 53 17386868268774149060", "246663 6 14201397179832261264", "2838139 119 18201997771918928301", "3009799 131 14692575433697937898", "3411729 13 18334576798102509403", "4093350 32 17775567503826023550", "4325135 7 9367345942888758818", "4339292 15 16629952369912877615", "465052 167 10809354334457210385", "504843 32 17346317171413459998", "5104073 3 18042982969875747355", "5381727 24 18342454855208846807", "5385378 56 18335704892842888307", "54039377 194 9079107869929325497", "59755656 520 18336259136792216318", "636775 8 8214142980016098272", "7226269 152 18202566197966175656", "77188 2 17402052193615925127", "9995097 26 10015576220761584725" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49961, 10, -2 }, { 2504, 10, -2 }, { 272, 10, -2 }, { 97, 10, -2 }, { 2555, 10, -2 }, { 151, 10, -2 }, { 3, 10, -2 }, { -1625, 10, -2 }, { -718, 10, -2 }, { -247, 10, -2 }, { -15, 10, -2 }, { 57, 10, -2 }, { 1, 10, -1 }, { -17, 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 { 1024203, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2905, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 58, 80, 26, 42, 108, 123, 133, 16, 86, 131, 132, 41, 64, 88, 130, 69, 50, 44, 56, 122, 46, 27, 126, 29, 99, 91, 98, 85, 92, 48, 96, 32, 79, 52, 112, 47, 100, 78, 116, 110, 54, 65, 36, 15, 114, 33, 68, 89, 124, 8, 66, 37, 134, 21, 111, 63, 125, 31, 14, 109, 49, 38, 25, 67, 73, 57, 70, 53, 20, 117, 94, 34, 40, 138, 118, 129, 9, 102, 87, 106, 105, 10, 127, 28, 77, 136, 39, 113, 4, 45, 95, 104, 81, 61, 43, 135, 62, 128, 83, 24, 72, 76, 90, 71, 55, 137, 101, 13, 121, 30, 103, 97, 84, 107, 82, 3, 115, 6, 23, 11, 60, 35, 5, 120, 17, 19, 12, 93, 75, 74, 51, 2, 119, 7, 18, 22, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 1.09", "10 0.17", "11 0.05", "12 0.3", "14 0.57", "15 -0.04", "17 0.43", "18 0.05", "19 0.18", "2 -0.28", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.28", "3 -0.65", "35 0.37", "4 -0.65", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.36", "7 -0.73", "8 -0.57", "9 0.29" } }, { 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 { "8", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 2 8 11 15 17 rings", "6 18 21 22 23 24 25 rings" } } }, count { heavy-atom 26, 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 2 } } }