70659906 -OEChem-04182401093D 55 57 0 0 0 0 0 0 0999 V2000 -4.3726 -1.0320 -1.6203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 1.4060 0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2145 0.0624 0.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3091 -1.7697 -0.5999 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7566 -1.5619 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5628 -0.5934 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2555 -3.0097 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7391 -1.2100 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5579 -1.5275 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2886 0.2091 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 -0.5195 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 1.1596 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2038 1.0855 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 0.3569 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2327 2.0961 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 2.3501 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 1.6670 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 1.2527 -1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 1.4487 0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9397 0.4015 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1058 0.6200 -1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 0.8160 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2226 -0.2590 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5519 -0.4004 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4111 0.0238 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0452 -1.2898 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7186 -0.4477 1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1151 -1.3349 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5310 -3.2825 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7679 -3.1549 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0847 -3.7252 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2828 -1.3179 2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0916 -0.1755 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6182 -1.8647 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9867 -0.5367 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9392 -1.8107 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3964 -2.2341 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8849 0.1910 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 -1.1334 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 1.7032 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0431 0.4055 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 2.6263 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 2.8657 -0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.9336 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9599 3.1150 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 2.8856 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 1.4194 -2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 1.7568 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 0.3101 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 0.6327 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9962 0.7455 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0739 0.7206 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4700 -1.6856 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4058 -0.1307 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1247 -1.7319 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 2 44 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 51 1 0 0 0 0 4 26 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 11 14 2 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 19 22 2 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 70659906 > 1 > 2 48 20 6 15 49 23 47 39 33 21 52 43 34 29 28 7 31 54 22 30 9 16 8 27 42 26 51 17 37 38 44 46 40 50 45 5 56 12 32 1 35 18 10 11 55 53 4 14 25 3 41 19 36 13 24 > 39 1 -0.57 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 0.41 16 0.41 17 -0.14 18 -0.15 19 -0.15 2 -0.9 20 0.09 21 -0.15 22 -0.15 23 0.54 24 0.12 25 -0.15 26 0.16 27 -0.15 28 0.16 3 -0.55 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 44 0.36 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.14 > 8 > 9 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 4 5 7 8 9 hydrophobe 6 17 18 19 20 21 22 rings 6 4 24 25 26 27 28 rings 6 6 10 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 04362F4200000002 > 89.3974 > 45.671 > 10 15 13398913133262850384 10029044 110 9943537310580863667 10054150 59 12474332835421876401 10280341 67 14979135574989610139 10299344 5 18410858780554807897 10533779 1 8934416516666168758 10533779 47 15984840228256436391 10666366 153 18186794773750856765 11386260 185 16371014048175542708 11456790 92 16056882433394725387 11476731 38 18410017663630761180 11973863 73 18343022151710849971 12144603 126 18059578052818021692 12539765 74 11603085164278665585 12592606 108 18410575119640132259 12838862 33 15339124516692447657 13383665 225 14491016192315897119 13627175 4 18260817211519950419 13668630 136 18260545598531312916 13673619 4 18114176445282604837 14026016 60 15719941438166127106 14202775 3 18262241153495909819 14216079 64 18410857663462215404 14347424 109 17703225225732245664 15064981 194 12252487517514606589 15183329 4 12324240555247391638 15198563 99 16443333261883322381 15419008 145 17704079465353615993 15604295 49 11023566670740056619 15684393 108 18114185242213929822 16994733 274 9439138541634223527 17134984 74 17458622286450709938 1754911 235 11891330950266067595 17899979 19 9439402441188605263 1818759 1 18409172107879089698 18643901 69 17894631444131777247 19301679 30 17916876716451966076 195137 95 13398636021767243003 19841028 212 18412544344928452240 20105231 36 16805326613409735403 20157964 124 10591776375988029604 2026 5 18115302264402817930 20721686 124 11386361523125031160 21130935 74 18198340865618192475 21150785 3 13190336877043438617 21267235 1 18409448081250698376 21298829 104 8574434252835141246 21344244 181 18113054952344076162 21585481 151 18201721777378840967 21792934 111 15267350599831173489 22224240 67 13542470869381644285 23569917 315 18116719711475635059 23569943 247 18409727335940574107 23576562 1 13551770598885016279 246663 6 18186239532604140489 24771293 8 10375874082640527275 25025965 108 17486765549506828503 255183 451 18186240636949572980 2835820 83 18339081463852726254 306946 40 13758080650344797491 33532 11 18410292523064923623 34797466 226 16588025762035654372 397638 26 15769775766927401719 406291 66 18338231571175473330 4258327 124 8286193959619585345 439807 62 18261112976495880622 4403749 210 10879697815453539453 445580 126 11095883753198927324 45377200 153 17023756753114823091 4616759 239 15482682312455603491 5283384 27 10663818589541731536 5381727 24 18060421340509728447 54039377 194 18408886209950954782 54583773 228 8142074348476527193 5470011 282 17313111877837077238 5719381 82 18040992930585197306 57303763 39 17703224152770708302 5937810 71 12685077165451466455 6081469 158 17676486142199763494 6636735 143 14333114321568841047 9962374 69 18340198691818820764 > 555.41 33.7 2.26 1.4 12.7 0.31 -0.09 27.49 4.82 -2.96 -0.06 0.18 0.06 -0.59 > 1183.609 > 308.8 > 2 5 10 $$$$