5354043 -OEChem-05102415533D 51 51 0 0 0 0 0 0 0999 V2000 -7.8027 -0.3602 0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 0.2842 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1848 -0.8550 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5451 -2.2306 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 0.0374 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4929 -2.3630 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -1.1588 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8031 0.3769 -2.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 1.5918 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 1.1632 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 -1.4710 1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 1.0341 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3835 2.1116 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 3.5130 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 1.7866 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 0.4682 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 0.2638 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2608 -1.0219 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3991 -2.2538 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6078 -1.0343 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5598 0.1178 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6748 -0.7406 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9825 -0.7924 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3091 -3.0056 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 -2.4028 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 -2.5393 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 -3.2548 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 -0.5098 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 1.2467 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 0.4796 -2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8525 1.6657 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3096 2.4857 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 1.6347 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 2.1334 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6024 -1.9657 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9617 -0.5972 2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 -2.1564 2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2511 0.0472 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6866 4.2371 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 3.5955 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 3.8108 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4094 2.6022 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 -0.3948 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2132 1.1496 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7095 -2.1855 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0069 -3.1531 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 -2.4032 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 -2.0018 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7331 0.5334 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2278 0.9047 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4138 0.3960 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 51 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > 5354043 > 0.8 > 2 15 21 17 11 4 9 5 8 22 18 1 14 12 13 20 19 3 6 10 16 7 > 24 1 -0.68 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.29 21 0.42 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 5 -0.14 51 0.4 6 0.14 7 -0.28 > 5.8 > 6 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 21 > 0 > 0 > 4 > 0 > 0 > 1 > 1 > 0051B23B00000002 > 52.2113 > 30.446 > 11135609 187 18048601709494659556 11724838 91 10087629404305793457 12516196 113 18272367590165489705 12553582 1 18340471327504714863 12592606 108 18343580764406984207 12788726 201 18337951186866865505 13533116 47 18201716310497123641 14576447 43 18335703798163849738 14617045 38 18334295383845697219 15183329 4 18412257325634388701 15188451 53 15482088584407122645 15324115 91 16009017359353518475 15342816 4 18342183249998274324 15352361 1 18412823590426901639 15537594 2 18410011070138452191 17492 89 18124877859381279590 17909252 39 18342177726860424226 18915474 69 18409168788264735934 19319366 153 18040427798034730219 20157964 124 8935005875755456993 20388580 30 18410859892609031020 20403669 9 18201722846978119919 221357 26 18335136479811911531 2215653 11 18411408532564124991 22393880 68 17969214543448736668 22950370 63 18413390925721234825 23016692 55 18343024389193684429 23379529 103 18129670673564128614 235170 7 16370999694257811727 23559900 14 18199460134159242937 23622692 118 18264768758237501258 239999 70 18130227155217277676 2871803 45 18260546714679497576 3004659 81 18187362099801185530 314173 41 18340486759174730781 314194 84 18341333391765272315 3421961 26 18270956950901303737 351380 3 18343579655608927143 4325135 7 18411420644203542820 46194498 28 17386004018022050349 463206 1 18336827584403990091 465052 167 18201721764630543551 5104073 3 17988637437854876840 7970288 3 18343860017862729951 960060 61 18187646920514994581 > 426.3 15.31 2.91 1.1 24.34 1.05 0.17 -6.52 3.43 -1.39 -0.56 -1.14 -0.2 -0.8 > 849.156 > 252.9 > 2 5 10 $$$$