40631789 -OEChem-04232422313D 65 68 0 1 0 0 0 0 0999 V2000 8.5083 1.7004 -2.0669 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5621 -0.4784 -0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 0.6681 2.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8456 2.0457 -0.6965 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4274 3.8576 -1.4127 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4545 -0.6902 1.7996 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9855 -2.6960 -1.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 -0.9789 1.2925 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 -0.5126 0.2161 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0246 -1.0597 2.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 -0.6195 2.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 -1.8740 1.2062 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0745 -2.6611 -2.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 -2.2763 1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 -1.5857 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4129 0.2557 2.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6743 -4.0286 -3.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 -2.3337 -2.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1262 -1.5845 -3.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -0.3651 1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9195 1.2382 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9386 -3.5381 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 -1.3880 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2085 1.0958 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 2.2952 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6304 2.0243 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 3.0590 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 3.2222 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7100 3.2101 -1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 -0.3009 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 0.2146 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5007 0.4073 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1477 0.5237 -1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5918 0.9092 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2386 1.0256 -2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4606 1.2184 -1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -2.6976 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1726 -2.4515 2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1241 -1.5299 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 0.8432 3.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2084 -0.2061 2.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 -3.5721 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6487 -4.2897 -2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 -4.8208 -2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 -4.0421 -4.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 -1.3314 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 -3.0465 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 -2.3848 -4.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -0.5663 -2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1087 -1.7253 -2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -1.6289 -4.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2957 -3.3720 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -4.3585 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8001 -3.8608 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 -2.3372 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 -1.5354 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8816 0.3105 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 2.4234 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9106 4.0405 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4933 3.9288 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8509 2.9077 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6338 0.1757 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 0.3863 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5435 1.0595 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 1.2666 -3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 27 1 0 0 0 0 5 29 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 30 2 0 0 0 0 10 11 2 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 25 28 2 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 33 35 2 0 0 0 0 33 63 1 0 0 0 0 34 36 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 M END > 40631789 > 1.2 > 1 98 73 56 63 91 28 47 89 6 48 58 37 69 17 84 95 52 65 44 51 24 92 14 22 35 79 60 36 21 20 66 15 61 86 96 53 80 83 76 54 85 99 18 39 78 97 42 94 64 16 43 49 77 19 25 93 10 72 45 38 82 62 68 23 71 4 12 50 46 5 81 3 34 70 59 29 26 57 8 11 55 88 90 74 41 40 7 27 32 9 87 13 33 30 2 67 31 75 > 39 1 -0.19 10 -0.42 11 -0.23 12 0.36 13 0.3 15 0.57 16 0.44 2 -0.57 20 0.57 21 -0.14 23 0.32 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.56 3 -0.57 30 0.46 31 0.05 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.19 4 -0.36 42 0.37 5 -0.36 57 0.15 58 0.15 59 0.15 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.73 8 0.58 9 -0.71 > 11.6 > 12 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 9 11 30 cation 4 13 17 18 19 hydrophobe 5 4 5 26 27 29 rings 5 8 9 10 11 30 rings 6 21 24 25 26 27 28 rings 6 31 32 33 34 35 36 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 026BFDED00000001 > 96.5411 > 61.052 > 10076449 9 18200883967404830875 10369192 42 18129954382171512753 10816530 145 15791739649505314449 11135926 11 16845309215709321478 11477941 20 18339082721744828808 11621639 254 18049172360845896596 11621639 307 18040988562614585068 11828422 8 17541385635644240247 12539765 74 18048594816715188789 13257819 37 18059283284948574743 13383661 66 15264775668105326319 13690498 29 18200034078685499522 13692115 46 17631475465396370357 13911987 19 18059287648551360625 14114211 68 17702090371461604053 14556957 393 18042413593427631847 14856354 85 18118419550927854602 14930077 153 18337950190192067389 15064981 113 17914611658037230612 15131766 46 17312821593613864848 15160629 124 17749113339132502093 15444296 8 18267588103535738615 15803439 3 17773865424948770309 15876981 60 17896332466172250087 15950262 2 17679581130468415509 18393751 57 15213311798170413657 19309040 13 18260829250666449006 19958102 18 17632297822494320334 20511986 3 18040995120887038936 21223535 225 18334016129726125956 21344244 181 16055727951044776781 21716022 299 17406266015967168791 255183 451 17763182841063783163 3552219 110 16879083017126687595 3610482 184 18334009480578024990 437795 70 17057769006953033029 44249763 50 18271795857383899424 44802255 64 18342464741796262174 497634 4 17676488401353022410 58260988 647 14332541485222845197 > 680.23 17.55 4.44 3.21 43.77 0.76 0.88 -12.68 8.56 -10.17 3.28 -0.78 2.09 -0.6 > 1461.322 > 377.4 > 2 5 10 $$$$