53393838 -OEChem-04262421103D 49 53 0 0 0 0 0 0 0999 V2000 1.0886 2.9796 0.5083 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3604 -2.4713 0.5733 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2830 0.4454 0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 -1.4759 -0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2352 -0.2641 -0.1746 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 0.5950 0.1171 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5662 0.8398 0.1751 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7742 2.0141 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8684 0.9546 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5601 1.2945 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8590 -0.0091 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 1.7928 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 -0.8447 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8856 -1.4551 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 0.9594 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 -0.3499 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3694 -1.4534 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9119 1.4438 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9546 -2.8057 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 2.7726 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2761 1.2953 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6352 -1.3406 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5075 -0.6583 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5794 0.0330 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2855 -1.7782 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 -0.4821 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8961 -1.9525 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7011 0.8523 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0429 -1.1542 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9445 0.2229 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9846 2.8991 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6673 2.3058 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 0.7147 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6485 1.2925 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0762 2.8065 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 -1.8607 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7793 -1.0061 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8549 -0.6864 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5392 -1.2266 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4954 -3.5977 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0295 -2.8108 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8195 -3.0615 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 3.6198 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 1.5630 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9298 -2.7878 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9882 -3.0215 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 1.9196 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0239 -1.6150 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8515 0.8169 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 26 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 18 1 0 0 0 0 6 21 2 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 28 2 0 0 0 0 25 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 53393838 > 0.8 > 1 79 64 21 56 68 54 13 35 57 66 59 78 46 14 50 29 52 77 39 8 80 60 81 42 53 36 62 76 28 43 37 72 6 48 71 30 70 18 15 67 73 25 24 26 55 65 44 2 69 34 74 47 27 41 49 75 38 17 16 63 19 22 7 51 61 31 58 5 45 32 23 10 20 33 9 40 4 11 3 12 > 38 1 -0.08 10 -0.14 11 0.12 12 -0.15 13 -0.15 14 0.57 15 0.05 16 -0.15 17 0.06 18 0.17 2 -0.57 20 -0.11 21 0.44 23 0.05 24 0.14 25 -0.15 26 0.71 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.15 35 0.15 36 0.15 37 0.15 4 -0.57 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 6 -0.57 7 -0.49 8 0.14 9 0.3 > 6.6 > 10 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 18 20 21 rings 5 3 22 23 24 25 rings 5 5 8 9 10 11 rings 6 10 11 12 13 15 16 rings 6 22 24 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032EB9AE00000001 > 71.0899 > 50.936 > 10076449 9 18413393145976707865 10411042 1 18412263956600404241 10670039 82 16660357070381693965 11135609 99 18341613780263268855 11315181 36 18343022168817320961 11409948 8 18200021971979645432 11411753 3 18265595733006562729 11719270 70 18341046325427483654 11756154 67 18335702780404456271 11963148 33 18339353085520416790 12013929 94 18412548738706570806 12082328 90 18411134706375711325 12202916 173 18411141346095418618 12516196 113 18343862199837633936 13248334 5 18052255399307840353 1361 4 18336263423238292242 13685833 64 18342176669696666625 13690498 29 18334005095632966845 13692114 37 18187077335914158210 13811026 1 18408324402089725010 13885169 127 18408885096763621389 14118638 360 15141233283467910548 14150022 121 16845018909341061865 14178184 131 18059571455743273455 14202775 3 18271248202347719670 14394314 77 18338239249996743569 150020 25 18410571756728322828 15183329 4 16298106471482578380 15419008 91 18265030536062630580 15461852 350 18333455335049292846 15510794 2 18413106151887803039 1577012 14 17458337494973100569 15849732 13 18343299258616312644 15979999 66 18186803586834767028 16067689 302 18272653484980247420 18335252 98 18344148086178170334 18603816 31 17417806305993987055 18608769 82 18411980278136327759 18681886 176 18335978735609804384 20105231 36 17917438601717806774 2026 5 18412263922151060007 20505436 4 8862946043755458985 20721686 124 12468628423014733920 21033650 10 17023178280907688309 21049683 271 18413108385904852184 21130935 74 18200314287306344818 21223535 225 14996278072549980295 21267235 1 18411982477270021849 21315763 28 18408323268334487652 232437 2 18409449181136853018 23559900 14 18411130364080067521 23569917 315 18199474260903532086 23729398 52 18196936788537748416 249057 3 16226054413435922950 25223398 141 14924815409008653152 2838139 119 8069734183247975113 2851757 41 18410582820596557163 3004659 81 18186518800052472752 335352 9 18337946806580972213 3383291 50 18410574015823722195 4325135 7 18341612595384966972 437795 150 16806177686950021483 439807 62 18335987553609952063 4461854 278 17632300107164663479 5104073 3 10951782902019773029 5385378 56 10303824172294277812 54039377 194 18341895221164947655 54583773 228 18334863870186199268 57527295 17 17749662996927149649 58083652 198 16200137799098803409 59682541 35 18060695101002287818 636775 8 18412832373766995062 67123 10 18408886244057407430 9962374 69 18059565958147320935 999808 66 18409452496941139955 > 588.68 31.35 2.84 0.72 16.77 0.32 -0.02 -21.65 -2.95 -3.45 0.2 -0.39 0.1 1.61 > 1298.477 > 320.6 > 2 5 10 $$$$