44142715 -OEChem-05092415323D 71 75 0 1 0 0 0 0 0999 V2000 -8.0950 0.8970 -0.9654 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8915 0.3135 -0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2669 0.0324 -0.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 1.2393 -1.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4616 -0.9360 0.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2579 -2.0077 -0.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 0.5787 1.7776 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 2.2519 -0.0389 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3388 -1.1980 -1.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2815 -1.6353 -2.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3205 -0.6380 -3.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0473 -2.7337 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9560 -0.3156 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9932 -3.5958 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2093 -2.3173 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1076 -0.1274 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6896 -0.4223 1.9868 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2929 -2.3822 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4227 -1.9242 2.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8563 -2.7106 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6712 0.1983 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4714 -2.8149 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 -0.6192 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0140 0.1188 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 1.1934 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9173 -0.2045 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9159 1.1491 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 1.4829 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 1.5095 2.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 0.5028 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7214 1.8563 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 1.5333 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 2.4048 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 2.0885 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 2.1152 1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 3.0523 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 2.0648 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1460 -1.8933 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3509 -2.6386 -3.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2685 -1.2787 -2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9931 0.3811 -3.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0882 -0.9720 -4.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5317 -3.1218 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8476 -3.6260 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4431 -4.5270 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1327 -2.3925 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5452 -1.5298 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8331 -0.3773 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2267 0.9393 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5911 0.0416 2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5576 -2.9311 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9873 -2.6999 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9815 -2.3019 2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3625 -2.1195 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1859 -2.4767 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7617 -3.7848 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8182 -3.0649 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2583 -2.2575 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2519 -3.7285 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 0.3984 2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9818 -0.9883 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7621 1.4087 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0522 1.2680 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 1.2887 3.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9209 0.1979 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6584 2.6565 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 2.3078 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 2.3550 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 3.6708 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 3.7602 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4337 2.9830 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 21 2 0 0 0 0 3 23 2 0 0 0 0 4 37 2 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 7 60 1 0 0 0 0 8 32 1 0 0 0 0 8 37 1 0 0 0 0 8 71 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 61 1 0 0 0 0 27 31 2 0 0 0 0 27 62 1 0 0 0 0 28 34 1 0 0 0 0 28 63 1 0 0 0 0 29 35 2 0 0 0 0 29 64 1 0 0 0 0 30 32 2 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 44142715 > 1.6 > 1 33 23 72 10 11 37 21 73 90 94 13 17 91 58 35 24 57 54 29 41 42 84 71 7 22 77 63 27 18 9 74 76 97 48 31 40 53 12 49 45 95 50 19 32 55 44 79 99 66 67 46 87 52 38 88 25 92 89 65 61 83 6 80 36 20 30 4 15 68 28 75 86 51 85 3 81 26 69 64 43 56 2 93 5 16 39 96 59 34 47 60 14 98 78 8 62 70 82 > 55 1 -0.57 10 -0.2 11 -0.2 12 0.05 13 0.63 14 -0.2 15 -0.2 16 0.3 17 0.06 18 0.3 2 -0.57 21 0.57 22 0.3 23 0.54 24 0.09 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.12 33 -0.14 34 -0.15 35 -0.15 36 0.2 37 0.57 38 0.1 39 0.1 4 -0.57 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 47 0.1 5 -0.66 6 -0.51 60 0.37 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.55 71 0.37 8 -0.55 9 -0.1 > 14.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 6 24 26 27 30 31 32 rings 6 25 28 29 33 34 35 rings 6 5 16 17 18 19 20 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 02A1907B00000001 > 106.0902 > 45.673 > 10055352 69 10303807705109511817 11135926 11 18334018302947662915 11181472 205 13479403947305689656 11386260 185 16805612511971412756 11399510 152 15911937007193158330 11408170 132 14996281444569169588 11456790 92 11527681726365996964 11578821 258 10231214589408044339 12013929 112 16878213209145193975 12013929 27 17898858113570765559 12539765 74 12107779696829840536 12559416 138 18266172834898187174 13560911 23 16559041501834889835 13782708 43 18410299128735954064 14340393 14 14634866431652969258 14918687 75 17775003510274196300 14931854 50 16950286204456070632 15183329 4 14779267535833575320 15392192 104 16343707660295193660 15519825 34 16630806625410654247 16993427 108 18202001019009351408 1754908 1 14692574320736944935 1768 4 9655578513378485589 17852330 31 17060327540989798066 18603816 31 18059858415935890015 20156587 128 14129052583764314640 2026 5 18337677507435775051 212700 22 18410291407075625090 21987483 16 17559384962643936945 25025965 108 18060411405306640927 2747138 104 13110698158937871497 3711267 37 7925638812389086767 4403749 210 12679193687563621233 474113 269 18342735209051107805 5109719 28 10519988175083094648 5470011 282 17749396992306328092 5718773 13 18336273383747012448 5874358 3 17703781549035841271 5937810 71 11025800902807275662 59682541 35 13830133892694864109 6126387 218 17917715695669632433 6201320 221 18042677322153941570 9689198 14 9295296027445767305 9831232 110 18041283265757698832 9962374 69 18060699516128928316 > 718.04 36.16 3.66 2.32 9.7 1.44 0.96 30.82 12.22 5.45 -0.78 -6.76 0.74 -1.58 > 1529.3 > 398 > 2 5 10 $$$$