71680 -OEChem-04242412593D 57 60 0 1 0 0 0 0 0999 V2000 -0.1389 2.4968 -1.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1957 0.3789 1.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3386 -0.3994 -0.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0461 1.8481 0.9927 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 -1.0472 -0.0982 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1264 -1.3504 -0.4891 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8725 0.1875 -0.8708 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0759 -0.1136 -0.3708 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3834 0.5150 -0.5642 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2551 -0.7835 -0.6907 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2311 -2.2662 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 -0.5601 0.6469 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7609 -2.4505 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3377 1.1282 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 -1.9839 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 1.3769 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 -2.0710 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5498 1.1204 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7149 -0.5696 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 0.1909 -1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 1.5367 -1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0074 1.3365 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 0.0604 1.1462 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5003 0.0802 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 1.3389 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 -0.8333 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 -1.7119 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7881 -0.0494 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 -1.0678 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 -2.5452 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8688 -3.1321 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8265 -0.3589 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -3.4453 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 -2.4653 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 1.0248 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9709 2.0190 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2699 -2.8769 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 -1.8214 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 0.4698 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0296 2.0834 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -2.5591 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 -2.3699 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2605 -1.5225 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 0.0499 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3196 1.0751 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 -0.6511 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 0.3873 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 2.5298 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 1.2037 -2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9807 1.6800 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 1.7037 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4561 2.1353 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5168 -0.6544 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 1.1011 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0206 2.1054 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4943 1.0097 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0591 2.1291 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 23 1 0 0 0 0 2 56 1 0 0 0 0 3 24 2 0 0 0 0 4 25 1 0 0 0 0 4 57 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 M END > 71680 > 0.8 > 1 66 50 54 47 34 6 7 74 40 73 67 28 63 44 59 38 2 27 19 45 51 23 26 62 22 35 15 39 69 56 64 65 71 60 14 13 61 72 5 48 25 11 29 55 57 21 68 36 30 31 10 70 46 32 18 20 53 42 41 52 33 24 12 16 58 43 37 8 3 17 4 49 9 > 13 1 -0.57 12 0.06 14 0.06 16 0.45 2 -0.68 23 0.28 24 0.45 25 0.34 3 -0.57 4 -0.68 56 0.4 57 0.4 7 0.06 > 4 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 5 6 8 12 13 17 rings 6 5 6 7 8 14 16 rings 6 5 7 9 10 11 15 rings 6 9 10 18 19 22 23 rings > 25 > 4 > 4 > 0 > 0 > 0 > 1 > 12 > 0001180000000001 > 75.6409 > 50.895 > 10 15 18113613521652524392 10493431 412 18412826905972881747 10675989 125 16600933719060608877 11132069 177 18333729113217781646 11796584 16 15647061460421596873 12236239 1 17988923371039015639 12251169 10 18410859854291279215 12390115 104 18270123543168551056 12403259 118 17530682087041810677 12403259 415 18409444752656091620 12403814 3 18040436577516653245 12553582 1 18261399948534890917 12596602 18 17988927781812219051 12633257 1 18040444321200392931 12788726 201 16916511332858319936 12892183 10 18340493261839606633 13140716 1 18191593162378755241 13224815 77 18334296422594650326 13675066 3 18040713623875770254 14178342 30 18337955704813926611 14223421 5 18265324020051704638 14341114 176 18343867718743775048 14341114 328 17989486320628505464 14765038 42 18342748437138858145 14787075 74 17918270961319438657 14790565 3 18264210390946041732 14840074 17 18114187470837764884 14863182 85 18260276226625308374 14955137 171 18261688029350760844 15163728 17 15050910585358245107 15183329 4 11383843679650338520 15196674 1 18335976463450759310 15209294 21 18202567263439551891 15788980 27 17749105578173705900 16945 1 18335140860372605269 17349148 13 17385445406154051420 17980427 23 17989489658351350997 1813 80 17240771652774694052 18785283 64 17823990128102346172 19784866 170 18408317805019886594 19784866 240 13406791108052782745 19862831 5 11024102153152908766 200 152 12251904793526381999 20261772 1 18335706022260771731 20739085 24 18191320294263434839 21033648 29 18264188275542360000 21267235 1 18260556584651896542 21421861 104 18041835087466999290 21637258 2 15140962902607769803 21756936 100 17560508612515378392 22182313 1 18116431445120602399 23184049 59 18337398149661117439 23559900 14 18268976760745736305 25147074 1 18118690056557188197 2748010 2 17901662666050861614 2838139 119 15554163667035051561 296302 2 18060135444492379158 34797466 226 16486700276346039788 34934 24 18335968831315051310 350125 39 18338515373312009477 3633792 109 18339626916039954981 392239 28 18339348752076964384 5104073 3 18115580427236374936 542803 24 17489868241240835522 633830 44 17632015247636853326 7495541 125 14707212145097474398 > 491.01 11.38 2.33 1.34 2.13 0.51 0.11 -2.92 -5.01 0.7 0 -0.45 -0.55 0.2 > 1044.843 > 271 > 2 5 10 $$$$