60167911 -OEChem-04252405393D 59 62 0 0 0 0 0 0 0999 V2000 -5.9202 -2.1361 -1.5670 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3022 -2.2762 0.5632 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 -2.6264 -0.2045 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 3.0136 0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 0.6991 0.3143 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 -0.3942 -0.8942 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0899 0.4948 -0.3199 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 -2.0496 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 -2.4536 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 -1.6399 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 -3.0242 -2.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2247 -1.8821 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 -3.6748 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 -0.3757 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8874 -2.0474 1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 3.1286 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3865 1.8669 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 2.6677 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 -4.0824 1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4484 1.9825 -1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5222 -3.2687 2.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 1.8051 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 3.4841 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 1.4201 1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 0.8070 -1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 3.0529 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 0.9888 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 1.3578 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 3.2710 -1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7548 0.0011 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5135 2.2835 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 -0.3752 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7876 1.8050 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3915 -1.8228 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 -1.0750 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 -4.0200 -2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1657 -3.1342 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 -2.6525 -3.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -2.8309 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -1.4883 -2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 -1.1816 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 -4.3271 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 -1.4255 2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 4.1818 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 2.5947 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -5.0332 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 3.7520 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 -3.5860 3.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 4.4554 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7051 0.7774 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9558 0.7843 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 3.7095 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 0.0236 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 3.6572 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8057 3.1546 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 4.0140 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9774 -0.7532 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 3.3521 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6275 2.4850 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 47 1 0 0 0 0 5 14 1 0 0 0 0 5 17 2 0 0 0 0 6 14 2 0 0 0 0 6 25 1 0 0 0 0 7 32 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 19 1 0 0 0 0 13 42 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 20 25 2 0 0 0 0 20 29 1 0 0 0 0 21 48 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 34 1 0 0 0 0 33 59 1 0 0 0 0 M END > 60167911 > 1 > 1 6 13 61 76 109 57 58 44 114 56 78 100 87 51 39 67 62 82 59 69 71 27 25 80 34 37 50 68 60 74 101 96 53 91 63 29 92 54 10 55 105 49 36 90 103 14 89 15 94 26 98 45 16 75 52 84 18 112 22 102 108 85 65 31 19 41 9 111 35 7 20 110 33 66 70 2 5 48 46 64 88 28 43 107 42 73 79 113 17 8 11 81 86 4 47 95 77 30 104 106 21 93 99 12 3 72 38 83 32 23 24 40 97 > 42 1 -0.34 13 -0.15 14 0.62 15 -0.15 16 0.51 17 0.41 18 -0.14 19 -0.15 2 -0.34 20 -0.14 21 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 -0.15 29 0.14 3 -0.34 30 -0.15 31 -0.15 32 0.17 33 0.16 34 1.16 4 -0.87 42 0.15 43 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 7 -0.62 8 0.14 9 -0.14 > 7 > 9 1 4 donor 1 7 acceptor 3 4 5 17 cation 3 5 6 14 cation 3 8 11 12 hydrophobe 6 18 22 23 24 26 27 rings 6 5 6 14 17 20 25 rings 6 7 28 30 31 32 33 rings 6 9 10 13 15 19 21 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039616E700000001 > 109.4634 > 45.814 > 10622 236 17827630349446206122 11966995 16 18121193628467914215 131258 38 18338504292845317646 13150687 139 18267324148369049004 13383661 66 17414746398564904526 1361 2 18190184674893814772 14068700 675 17900814951935891154 14117953 113 17911235018877926997 144659 178 18048875199926525442 15183329 4 18271526378304081001 15250474 111 18338795611533350481 15264996 151 18261109678024255547 15264996 154 18336265661401900754 15799311 1 18271261456035857585 16993438 75 17753062870909816042 17138139 8 18057884843270053460 19026451 147 18190176781191616474 19315092 285 17532075129804236954 19319366 153 18263076777309278702 1979834 28 17488170509451805887 21133410 52 18262787477340803954 21133410 62 18191570038454754383 23559900 14 17843407276000083623 25222932 49 18272086140541702644 3004659 81 18339361838367515880 404807 78 17534356818137151123 4394409 98 17107894341598572765 444735 86 18339068393691367567 4573279 79 15650392856352850210 463206 1 18412829079210658704 474144 1 18410288073937805834 4756261 7 18192401162456486522 5309563 4 18342177790936708729 57527573 199 10742704207409279094 5776283 40 17764037152644594412 6823239 73 17843976836129615798 > 657.96 13.83 5.77 1.76 19.73 1.13 -0.18 2.96 -3.14 -3.78 0.6 -2.28 1.18 -3.01 > 1441.755 > 357.9 > 2 5 10 $$$$