56729254 -OEChem-04252401273D 62 66 0 1 0 0 0 0 0999 V2000 4.8914 -0.1285 1.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3293 0.4710 -0.3238 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 0.9730 -0.0873 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 0.2080 0.4997 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 2.4384 -0.3525 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 -0.5508 1.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 1.3694 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -0.1647 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4136 2.0013 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0757 -0.3184 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6956 0.2278 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 1.2160 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4608 -0.0692 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2979 0.2836 -1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9265 0.4829 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 1.7034 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 2.6795 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2568 -1.8278 1.4735 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8285 -0.3106 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6657 0.0423 -1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0045 -2.6836 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4311 -0.2548 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8687 1.9667 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1334 3.9140 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2206 -2.4754 2.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3702 3.2091 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5013 4.1836 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9571 -3.6047 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8196 -2.5506 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7515 -0.4391 3.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -4.3930 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5873 -3.3389 -2.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 -4.2601 -2.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 2.1839 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 0.8071 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -1.1719 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5681 0.4465 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 2.6503 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9295 2.6320 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -1.0077 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 -0.7677 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 0.4957 -2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3088 -1.6961 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7436 -0.5065 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4868 -0.5473 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1345 0.0819 -2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4959 -0.4434 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5828 1.2425 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 4.6939 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2051 -2.6476 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8401 -3.4434 2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3661 -1.8357 3.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4325 3.4178 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 5.1564 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 -3.7181 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6570 -1.8598 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 -0.4440 3.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5164 0.3316 3.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1806 -1.4424 2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 -5.1103 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 -3.2391 -2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3597 -4.8746 -2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 30 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 4 15 2 0 0 0 0 5 12 2 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 17 24 2 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 31 1 0 0 0 0 28 55 1 0 0 0 0 29 32 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 56729254 > 1.2 > 1 82 72 28 90 37 78 9 39 57 84 86 20 4 85 97 51 83 74 3 34 41 29 63 67 91 10 36 61 79 62 88 35 55 2 44 81 53 93 17 16 66 64 58 27 69 47 32 65 54 21 92 25 68 40 43 95 38 59 76 77 89 71 23 6 48 8 96 18 19 75 26 46 87 52 5 60 7 24 49 80 14 42 15 94 45 56 98 70 13 12 33 50 30 22 31 11 73 > 45 1 -0.36 10 0.37 11 0.1 12 0.72 13 0.08 14 -0.15 15 0.41 17 0.31 18 0.51 19 -0.15 2 -0.84 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 0.28 31 -0.15 32 -0.15 33 -0.15 4 -0.62 42 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.87 60 0.15 61 0.15 62 0.15 7 0.37 8 0.37 9 0.37 > 7.2 > 9 1 1 acceptor 1 2 cation 1 6 donor 4 3 4 5 12 cation 6 11 13 14 19 20 22 rings 6 16 17 23 24 26 27 rings 6 2 3 7 8 9 10 rings 6 21 28 29 31 32 33 rings 6 4 5 12 15 16 17 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 03619EA600000001 > 142.1965 > 45.705 > 10290309 65 17906451026643384981 10411042 1 18045234984074118707 10462385 53 18059860528400430055 10462674 125 15477571944874381230 10483366 6 18269820035437127375 10940486 97 18407763650754014300 11135926 11 16370727033466174226 11227688 84 17396723336958543378 11377469 6 17677054675610572318 11524674 6 18272091557102000509 11621639 307 17314531394209056124 12106331 60 18262523714239041890 12522641 33 18268990878983928485 12597179 24 18129946659049791623 12788726 201 18334294313744875530 13004483 165 18194402415046607003 13690498 29 18337402641869868140 13782708 43 17989205984630972446 14114206 34 17750500940303069499 14117953 113 18343302613344843799 14279260 333 17894632556861246986 14659021 117 18267291221967563163 14674994 50 17489018383889536703 14844126 61 18410012165286086587 14856354 85 17531827791148297857 15064981 113 18046896091928507580 15131766 46 15576434394940205789 15230672 131 18265057921422670766 15250474 111 17821723927848386586 15320294 125 17823416007044261720 15406563 190 18336000700267630694 15439362 3 17832991542695379237 16989713 51 18129666430130685174 18470217 77 18054759979357785552 20511986 3 17676199144222566784 20771845 165 18048889498119969717 208703 8 18190187977823833762 21033648 29 18129934581797525008 21133410 171 17474331128260819122 21703447 108 18052248789668896840 21781055 127 17841149944062903721 23516275 137 17754197301143694938 23522609 53 17241918431283174940 23569943 247 13828470216440147188 255183 313 18200609059633289763 335507 130 18263938786209943612 3383291 50 18343579655899168415 3610482 184 17895211995019504844 397830 11 17845925360287264496 4015057 19 16271913926739139152 4017518 198 18270400469105268807 4403749 210 17916855929173873670 44880168 125 18059314122334368318 497634 4 16588593114161579795 5080951 261 18115850997333468292 5085150 59 18340760460498045111 508706 21 18343310292102927246 513202 73 18337685220985710395 5171179 24 18128249193343181201 6669772 16 18055640521389900919 68570916 9 18334013935156034572 > 648.35 16.62 5.54 1.95 32.47 2.25 -0.8 -2.49 -0.86 -14.23 2.49 1.57 1.64 -0.73 > 1419.365 > 348.3 > 2 5 10 $$$$