13457797 -OEChem-04252400183D 71 74 0 0 0 0 0 0 0999 V2000 2.9155 -2.7775 0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 -0.5193 -2.7275 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0691 -0.0781 0.5858 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 -1.0071 -0.0689 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2182 -1.3475 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 1.0246 1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2093 0.1578 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 -2.4976 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 1.0585 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9555 -0.1881 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2269 1.0068 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7365 -0.2724 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7429 0.7796 2.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0140 1.4554 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -2.5663 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 2.1639 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 -0.6091 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1922 -2.3485 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8331 -0.9414 1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7568 2.1183 1.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 1.9227 3.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 1.7128 -2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 -1.1884 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2268 -2.9744 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0679 -2.2366 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 -2.2520 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 2.3669 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5233 3.0318 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 -1.5730 -1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 -1.3113 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 -2.1128 -1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7761 -1.8511 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 3.4400 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 4.1048 -1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 4.3088 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1153 -1.3530 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 -1.5796 1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8469 1.1613 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 1.9688 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1519 0.1932 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3072 -0.6252 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2092 -2.4858 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 -3.4256 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 -0.1097 3.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8211 0.6549 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 2.3322 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0801 1.4209 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1438 -3.4204 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 -1.6520 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5341 -2.8498 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4725 -0.4066 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 2.8277 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2009 1.7525 2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5273 2.6632 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4555 2.0458 4.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 2.8666 2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 1.7271 4.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1203 1.7931 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2722 0.9052 -2.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0209 2.6482 -2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4533 -4.0144 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8974 -2.7645 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 1.7029 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4082 2.8868 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 -1.4833 -3.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 -1.0156 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 -2.4412 -2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 -1.9560 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 3.5988 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 4.7815 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 5.1443 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 26 1 0 0 0 0 2 17 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 13 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 14 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 15 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 22 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 27 2 0 0 0 0 16 28 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 18 50 1 0 0 0 0 19 25 2 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 27 63 1 0 0 0 0 28 34 2 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 30 32 2 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 35 2 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > 13457797 > 1.2 > 1 32 18 94 38 27 50 43 47 100 30 97 70 87 7 92 66 67 28 48 103 64 54 65 16 33 13 90 42 11 58 39 4 68 82 12 36 22 60 83 34 76 56 53 40 35 8 96 46 75 59 41 3 63 24 78 62 29 17 79 37 19 20 52 69 73 77 21 5 89 57 9 93 2 86 104 95 26 25 80 98 84 85 23 10 61 99 51 72 71 31 15 88 44 102 45 74 6 55 14 91 101 81 49 > 43 1 -0.36 10 -0.24 11 -0.18 12 -0.2 15 0.28 16 0.05 17 0.57 18 -0.18 19 -0.11 2 -0.57 20 0.18 23 0.09 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 0.33 5 0.27 50 0.15 51 0.15 6 0.27 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.27 70 0.15 71 0.15 9 -0.05 > 12 > 10 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 22 hydrophobe 1 3 cation 1 4 cation 5 4 9 10 11 12 rings 6 16 27 28 33 34 35 rings 6 23 26 29 30 31 32 rings 6 4 12 18 19 24 25 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00CD598500000001 > 97.9316 > 50.847 > 10369192 42 17489308611692890230 10670039 82 18410576189498601988 11578080 2 17895193338330535037 12422481 6 18344144791489822721 12596602 18 17240482503277078352 12925494 130 17988076678472180105 13383668 362 18198076948985143155 13583140 156 18054495920578986919 14394314 77 18336840744168526100 14840074 17 18411985749718986484 14856354 85 18337681827635129647 14950920 106 17897148144738973322 14955137 171 18200593738899772305 15001296 14 18187645757212588100 15274700 259 17896304832923192733 15513586 35 18342446063014782872 15684970 41 17970083329692380883 15961568 22 18408612474083351036 16067690 210 17748829583966214040 18608769 82 18412544345092339618 19309040 13 15121811712033440704 19315092 285 16878233059787625871 19377110 9 18261119585796915399 22956985 138 18046070629901387747 23398203 216 17411068235949794904 392239 28 18261114015266251354 4144715 1 17978230457356463402 469060 322 18335997410027679441 508706 21 18193539083196106556 550186 72 18334859407019327252 57527293 21 18200321996561774227 > 698.58 15.7 4.85 2.29 13.81 3.49 0.74 -3.9 3.7 -1.74 -1.16 1.95 1.08 0.59 > 1498.588 > 389.2 > 2 5 10 $$$$