60183653 -OEChem-04162409203D 57 60 0 1 0 0 0 0 0999 V2000 5.1804 0.5257 1.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9032 -2.2307 2.7311 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9060 -0.8221 0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -0.4678 0.2794 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 -1.9183 -2.6166 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -1.5757 0.9130 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4621 -1.6675 -0.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4698 -0.7333 -1.0470 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3950 1.4212 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8553 0.4591 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7104 0.8950 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7243 2.7647 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 -1.1298 2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 -1.2369 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7418 1.9922 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2279 2.7216 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 -1.3907 -1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 0.1077 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 -2.1924 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 0.4968 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 -1.8032 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 -0.4586 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0668 -0.0598 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 0.2754 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5932 0.6743 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5922 -0.2804 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9330 2.0183 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9311 0.1090 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2719 2.4076 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2710 1.4530 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2537 -0.3543 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 -2.4265 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -2.6897 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 0.1542 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6584 1.5998 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 -0.0349 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 0.6901 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 3.5750 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 2.9714 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 -0.2874 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 -0.8409 2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7687 2.6741 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7489 1.5903 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4616 2.1533 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6605 3.7211 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 0.8893 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 -3.2420 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 -1.9193 3.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9446 1.5497 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 -2.5597 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3367 -1.3309 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1656 2.7743 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5355 3.4545 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2899 1.8245 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8956 -1.2272 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5458 0.0882 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4265 0.3256 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 48 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 17 3 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 60183653 > 0.8 > 1 3 34 32 7 6 17 36 4 20 28 37 9 19 13 26 22 29 21 15 30 5 16 11 23 14 33 2 18 10 27 38 24 8 12 25 31 35 > 36 1 -0.57 10 0.57 13 0.28 14 -0.11 17 0.38 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.07 23 -0.07 24 -0.07 25 0.07 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.28 4 -0.51 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.22 7 0.11 8 0.41 9 0.06 > 6.8 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 14 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396546500000001 > 80.5416 > 45.674 > 10 15 18260265265847013633 10162869 55 16878225363813178599 10280341 67 17985536996081831880 10816530 90 18130498713083055408 11115154 58 14189579658463287210 11315181 36 18342740699142938161 11578821 258 18337387146652342109 11991303 11 16343692262441494069 12373685 5 15285647629006057625 12522641 24 18113894919704965522 12539765 74 17703516493793002071 13782708 43 11314303932188779981 14040221 8 15912774873629251025 14216079 64 8790892877701400548 14251757 52 18410854360622159697 14251764 18 18040714775586447037 14565420 104 18040429993210755410 14849402 71 18412262870205806449 15183329 4 14908181941247547695 15188451 53 10953732300984478470 15840311 113 18186522107477627084 16989713 51 17273403093037218767 17686467 74 18187364372893965425 20105231 36 13614241517055057293 20505436 4 18409160039512215342 21130935 74 18042123172925840619 21344244 78 15357690891012451732 22149856 69 17096089065913899357 22224240 67 17967532372500215579 23569943 247 9150635511757483781 24771293 8 18334292093573785909 25269216 80 17131259286306758759 3418910 222 18272094894730388257 34797466 226 18131918143701918207 4073 2 18335423478597334043 4093350 32 18060140925165964244 4169191 19 18411133616003157213 4340502 62 17022900138223641250 4403749 210 18333445444768400983 504579 68 16056883532842945021 5080951 261 16878219879493714035 5109719 28 18411706491356422313 5718773 13 9007065668763951400 5758199 1 18113335323419018043 59682541 35 17967816072259332193 59682541 52 17274829026299617502 > 610.4 28.99 2.66 1.52 54.28 0.89 -0.41 17.81 0.69 -3.46 -0.11 -3.33 -1.03 1.32 > 1314.265 > 335.2 > 2 5 10 $$$$