54580399 -OEChem-04262413463D 58 61 0 0 0 0 0 0 0999 V2000 4.2246 0.6087 2.5835 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 3.5281 -0.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 1.6730 -2.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5147 -1.2969 1.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6704 -1.2670 -0.9364 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 1.3273 0.2501 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3731 -2.2259 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -2.9839 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -0.7267 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6652 -0.1427 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 -2.4209 -2.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -2.8596 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8945 -0.9705 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 -2.3062 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 0.1025 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 1.2391 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2798 -0.4541 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 1.4711 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5844 2.0381 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7911 0.2793 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0752 -0.7016 1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 2.3064 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0975 0.7654 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3817 -0.2156 1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8928 0.5179 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 1.7202 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2895 1.0381 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1692 0.7413 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8143 0.3926 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 0.5112 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0829 -0.1860 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -0.0673 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7063 -0.4159 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0288 -1.0192 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0514 -3.0984 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -3.9991 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6769 -3.4832 -2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 -1.9138 -2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 -2.0191 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 -3.9493 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 -2.6461 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 -2.4980 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6073 -2.9614 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 -0.3346 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 1.7185 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 3.1015 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1875 0.4769 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6942 -1.2646 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4854 1.3331 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9917 -0.4148 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3862 1.9690 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5904 1.2598 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9813 0.2991 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 1.4642 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3516 0.7562 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5487 -0.4421 2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -0.2387 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4067 -1.7033 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 22 2 0 0 0 0 3 26 2 0 0 0 0 4 34 1 0 0 0 0 4 58 1 0 0 0 0 5 34 2 0 0 0 0 6 26 1 0 0 0 0 6 28 1 0 0 0 0 6 54 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 44 1 0 0 0 0 16 19 2 0 0 0 0 16 45 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 M END > 54580399 > 1 > 1 28 52 33 57 11 49 59 65 36 54 50 12 56 45 14 24 60 62 16 29 25 5 63 39 48 35 41 43 34 9 47 64 61 40 42 46 51 8 10 67 4 37 27 2 15 53 68 18 66 55 13 3 31 19 20 21 17 38 22 6 30 23 32 44 26 7 58 > 45 1 -0.19 10 0.03 13 -0.06 14 -0.29 15 -0.15 16 -0.15 17 0.03 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.48 23 -0.15 24 -0.15 25 -0.14 26 0.63 27 0.14 28 0.12 29 0.19 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.09 34 0.63 4 -0.65 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.5 6 -0.55 7 0.14 8 0.14 9 -0.14 > 6.4 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 4 5 34 anion 3 7 11 12 hydrophobe 6 17 20 21 23 24 25 rings 6 28 29 30 31 32 33 rings 6 7 8 9 10 13 14 rings 6 9 10 15 16 18 19 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0340D4AF00000001 > 109.283 > 55.903 > 10299344 5 16515404071044865441 10429389 143 13830136066117108659 10674148 151 17821727247715999672 10794284 68 13407347423100007743 11135926 11 18343579626213959055 11456790 92 18059868272506046465 11524674 6 17846214470930240295 11828532 37 17559953397518930795 12107183 9 18409731802626913969 12144603 126 18114471132438223476 12373685 5 15626220200168435429 12592606 108 18261110811716513875 12758862 56 18334856142859357072 14117953 113 18411420600599307191 14347424 109 18201435922031373744 14420673 8 18335140924845061427 14675019 173 17603588556070951061 14705955 166 16988288573122721040 14767858 380 9511465507204077569 14856354 85 15647058192405184491 15131766 46 16881342573303144052 15183329 4 18040709286423070653 15320294 125 18333725815527495614 15320295 40 16128372666790353801 15849732 13 18407758144494553485 16120349 21 18410578387719874041 19304144 158 12103579537126345459 19315958 150 18130223852666781392 20105231 36 17095527296933748361 20721686 56 18338241470658547483 21267235 1 18333453136295231200 21403212 168 18272090483323402463 21781055 127 17916330297411111017 23516275 137 16371573566392202625 23559900 14 18268989967411819632 23569917 315 18270682095229364919 24893992 56 18411704327389165795 249057 3 18333731338432755933 3004659 81 17967249819518420604 335352 9 18410295839370611285 3383291 50 18413672413430360211 34797466 226 12684811104784767618 4017518 198 17632583755669028766 4098825 35 14635416153470368388 4366758 6 15841834447333625639 439807 62 18334858282639481618 444769 64 18411699903013857023 5028188 123 13840270312477831131 5104073 3 18196377150556675177 54039377 194 17967532347104971194 5470011 282 16877949335060610486 57035037 87 13973693785144982961 6058803 2 17836648896057134645 6138700 20 18409449189467987063 6394761 36 18131353007472986306 6679774 75 18187358874112572275 > 663.97 25.04 2.79 1.45 10.28 0.53 -0.13 2.24 -6.5 -0.57 0.67 1.11 0.14 -0.26 > 1461.152 > 359.5 > 2 5 10 $$$$