9895264 -OEChem-04252416343D 46 47 0 1 0 0 0 0 0999 V2000 -0.2406 -2.5136 -2.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1006 2.1867 -1.4285 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 -0.3604 1.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 2.0574 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4346 1.5941 0.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 1.5589 2.0865 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 -2.5832 -0.7714 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8452 -2.7565 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 -1.3399 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7918 -1.6053 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2659 -1.4265 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 -0.1414 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 1.0054 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 -0.2796 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5545 -0.5464 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9145 -1.5877 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 0.9363 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 0.5305 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 -0.5110 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5626 0.5482 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2242 3.0077 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4734 -1.6407 1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4291 2.3324 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5570 1.5345 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 -3.4681 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 -3.6679 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 -2.9252 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 -2.3984 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 -0.0661 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 -0.5548 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 -2.4066 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 -3.3298 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 -0.5649 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 3.1943 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 3.9649 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 2.5362 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -1.9968 2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 -2.3664 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -1.5202 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9066 2.2169 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9295 3.2538 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 1.5207 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0216 2.4772 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1424 2.4454 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2479 1.5397 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2114 0.6891 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 32 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 23 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 18 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 9895264 > 0.8 > 19 3 80 49 69 59 26 71 78 9 74 36 76 79 17 51 24 75 11 57 34 44 28 81 7 84 70 47 37 10 83 20 29 31 63 60 25 30 77 1 40 53 86 21 15 48 27 8 5 65 72 14 32 13 35 67 42 22 73 66 16 52 64 4 61 6 85 82 43 55 56 12 68 45 58 41 18 33 39 46 38 23 62 2 50 54 > 31 1 -0.68 10 -0.14 11 -0.15 12 -0.15 13 0.08 14 0.08 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.28 22 0.28 23 0.28 24 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.4 33 0.15 4 -0.36 40 0.45 5 -0.36 6 -0.53 7 0.42 8 0.14 9 -0.14 > 7 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 6 10 15 16 18 19 20 rings 6 9 11 12 13 14 17 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 9 > 0096FD6000000013 > 104.6967 > 45.682 > 10498660 4 18131359643144834657 11140007 195 15285927905449775187 11370993 70 18343017770622713873 11640471 11 18339934821258746643 12011746 2 18338241444919872774 12403259 327 16950576458392978083 12633257 1 18187078425542750091 12788726 201 17981881157513709862 12892183 10 17895481452203285787 13140716 1 18333449841707214114 13583140 156 17604431941486757747 14117953 113 18268425733305147861 14739800 52 17842542214427373584 14790565 3 17682124614591305380 15238133 3 17314802793207345199 17349148 13 18341891913544549591 17492 89 18337675333502198306 17980427 23 18272921748046335157 192875 21 18340194293529567191 20511986 3 18337654412937318256 20642791 105 18269259301117442543 20715895 44 18194115219200403361 20739085 24 18113898282426597748 22749437 52 18342463642484522345 22950370 63 8934999300165431279 23184049 59 18334574611905581082 23227448 37 18410857672912168751 23419403 2 16761939617536231099 23557571 272 16915958433566493071 23559900 14 17988648445861557878 2838139 119 17896585199576307301 3323516 105 10015570706139257351 34934 24 18188211008883045724 474 4 18411422765669304683 5104073 3 18261111898100192555 513202 73 17609767605550876130 6328613 192 18409173242636711684 7064713 232 18272928284907562192 7097593 13 18042966656619681362 9981440 41 18341049730345000514 > 458.69 8.79 3.31 1.5 2.63 0.39 -0.2 3.98 -2.08 -0.94 0.87 -0.29 -0.24 -1.52 > 971.526 > 258.3 > 2 5 10 $$$$