21252312 -OEChem-03232313303D 72 75 0 1 0 0 0 0 0999 V2000 -5.7871 -2.5799 -0.1523 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 0.6370 2.6009 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8091 -1.6164 0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0464 -3.8619 0.8226 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0528 -1.8881 -0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -3.0460 -1.3187 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4179 -3.7079 0.9685 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7219 -1.8545 0.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 1.0559 0.6735 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0324 1.0066 -0.6679 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0871 1.7677 0.5698 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9725 1.0046 -0.4729 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3891 1.6764 -0.6381 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3298 0.3088 -0.1904 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0873 1.7614 0.7601 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1876 0.1863 -1.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 0.7760 -1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7867 1.8964 1.9361 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3083 1.5916 1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 0.9958 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 2.4591 1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 0.8901 -1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 2.3975 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 0.3911 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5105 0.3325 -1.1504 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2657 3.1044 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7625 -0.4670 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4737 -0.3191 0.2518 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7299 -0.3621 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 -0.3119 -2.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 -1.8053 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 -2.4194 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 0.0168 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 2.7882 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 -0.0025 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 -0.7325 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9883 2.3830 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 -0.8498 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 0.1418 -2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7938 0.0814 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 1.7121 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 2.5765 2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 2.6864 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1038 1.2901 2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 0.2725 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 1.7973 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 2.4018 2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 3.5254 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2196 1.4868 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 0.7660 -2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4376 2.9936 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8265 2.3118 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9981 2.9954 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1443 0.5192 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 -0.2748 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 1.3647 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 3.5948 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6105 3.7579 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8844 3.0806 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4349 -0.8727 -1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 -1.1619 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3994 0.2564 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0758 0.4591 2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0804 0.2197 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5643 -0.3500 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0161 -0.5910 -3.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 0.3868 -3.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 -1.2255 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2193 -2.4228 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 -1.8643 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2390 -4.2434 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1920 -4.1140 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 18 1 0 0 0 0 2 63 1 0 0 0 0 3 28 1 0 0 0 0 4 71 1 0 0 0 0 7 32 1 0 0 0 0 7 72 1 0 0 0 0 8 32 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 25 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 20 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 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 27 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 28 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 32 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 M END > 21252312 > 1 > 2 11 7 9 12 4 8 10 5 6 1 3 > 15 1 1.67 18 0.28 2 -0.68 28 0.28 3 -0.46 31 0.06 32 0.66 4 -0.68 5 -0.65 6 -0.65 63 0.4 7 -0.65 71 0.5 72 0.5 8 -0.57 > 8.2 > 14 1 2 acceptor 1 2 donor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 32 anion 4 1 4 5 6 anion 5 9 10 14 19 20 rings 6 11 12 13 15 18 21 rings 6 13 15 22 24 27 28 rings 6 9 10 11 12 16 17 rings > 32 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 014448D800000002 > 102.2642 > 71.288 > 10 15 16844999127602066008 10554248 39 12468622925118360472 11135609 12 17918280856581391724 11763715 3 18188512253341636893 11796584 16 18193554463827025276 11809386 21 18341052930458930929 11963148 33 17840016682624287126 12120059 9 18197474416196766383 12422481 6 15769509659201523613 12596602 18 18272647910249334584 12633257 1 13614243693828145617 131258 38 17691394635331358599 1361 4 18408043996813559118 13782708 43 18411980256666480246 13911987 19 13551188862364756201 13947930 73 18059291088329866287 14211702 104 18342742862936498270 14251751 18 18410572868940255574 14251764 30 18339360868000156591 14347332 77 18407761421522704975 14765038 42 13183017423989903530 14931854 50 15213011661623728071 14950920 106 17418098758257739907 14951699 99 11095884890991104442 15163728 17 11386630920046120561 15183329 4 14852181559883450472 15188451 53 18413669114726132815 15238133 3 11239729594726638400 15324884 4 15142395621619420788 15475509 35 18341888594099280642 15575132 122 10809640190105728238 17349148 13 18271255936839254292 17492 54 14201388405034928809 17980427 23 12031777072314020504 1813 80 18267024050002529717 19958102 18 17821732753647886210 20567600 247 18114462258961949578 20775438 99 17609493087639962411 21585481 104 17095237008726701767 21585483 132 17749941156084275634 23522609 53 18120972526664801485 23559900 14 18259980487455728036 23569914 152 14782040384042102618 392239 28 17131828815485464351 4015057 19 17168723985108372196 437795 139 18409445869574708426 439807 62 18408322194234169023 4756326 101 14476417959507572483 484985 159 18272090475060314233 5104073 3 17632858633353951960 531348 171 17897444986987031116 5718773 13 18409165519457552698 70251023 43 18114465664027347525 7970288 3 18262237828077742943 > 621.31 16.5 3.71 2.07 9.4 3.09 -0.02 22.03 -1.44 -2.68 -0.78 0.36 -0.77 -1.27 > 1288.39 > 357.9 > 2 5 10 $$$$