5131438 -OEChem-04252406253D 47 50 0 0 0 0 0 0 0999 V2000 0.4667 -0.9650 1.8272 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7563 1.3739 -1.6641 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 3.5185 0.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 -0.7435 -0.7319 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 1.3292 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 -0.0660 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 1.2026 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 1.9086 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -2.4062 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4486 -2.0874 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 2.3012 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2028 0.9660 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 1.7545 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9440 0.7814 1.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 -3.7239 1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 -3.1261 -1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4227 0.2944 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 0.1099 2.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 -4.7330 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 -4.4403 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 -0.1337 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9942 1.5814 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 1.4276 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 0.3621 -2.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 1.0646 -1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 0.9109 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 0.7294 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4429 0.8087 -3.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 2.9891 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 0.9664 2.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -3.9599 2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4084 -2.9082 -2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0150 0.1048 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5386 -0.2226 2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8542 -0.6548 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 -5.7598 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8009 -5.2382 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 1.8393 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 1.5683 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2589 -0.5887 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 0.2126 -3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 0.9227 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2307 0.6500 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0726 0.3268 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 0.0551 -4.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 1.7522 -4.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5141 0.9892 -3.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 11 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 3 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 12 17 2 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 26 2 0 0 0 0 23 39 1 0 0 0 0 24 28 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 5131438 > 0.8 > 1 86 87 46 78 47 83 56 72 13 8 53 50 58 66 45 35 81 67 68 49 17 2 70 84 36 69 20 44 32 48 62 4 80 79 82 31 57 88 59 76 51 60 43 16 26 54 42 73 63 23 71 22 64 3 9 38 74 34 65 52 6 19 14 5 75 15 37 24 55 33 77 18 39 11 7 28 10 12 61 21 85 30 25 27 41 29 40 > 41 1 -0.08 10 0.23 11 0.47 12 0.08 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 -0.15 26 -0.15 27 -0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 5 0.06 6 0.33 7 0.03 8 -0.18 9 0.04 > 6 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 4 6 9 10 rings 6 13 22 23 25 26 27 rings 6 7 12 14 17 18 21 rings 6 9 10 15 16 19 20 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 004E4CAE00000001 > 92.7378 > 35.595 > 10369192 42 18260559925930828860 11421498 54 17631749196357058731 11477941 20 16973090892214624758 11488393 25 18264493884056364794 11578080 2 17462295637949022549 121448 382 18057304270743829029 12156800 1 17544237047025625111 12160290 23 17976525440896029354 12788726 201 17619065474853276538 13149001 5 18125998506326945256 133893 2 18049705348279058050 13681431 1 17903906760851609198 13911987 19 18335142024467660636 14251757 17 14548731837425565330 14863182 85 18047504311390758811 15209289 33 18130232652422092705 17980427 23 13479136778680237423 18915476 22 18189884341047178823 19591789 44 18194966463931706395 20028762 73 18057332884275527499 20101258 96 17404873548736232090 20197701 30 18411697716326740922 20567600 347 18410302401537534722 21033648 29 18267566048589088488 22956985 138 18116438029253551234 23419403 2 17752483157593360686 27425 322 17988638661699464105 3383291 50 18339931412121181666 35225 105 18044653341610472406 404807 78 17464503741567941591 44802255 64 17603596248810512926 469060 322 17823967030242813295 58260988 521 18114481023056796626 59755656 520 18271530892013164672 6669772 16 18412832374284342870 81228 2 17470155324804864841 > 563.36 7.86 4.71 2.39 0.23 7.73 -1.81 -5.33 1.05 -3.14 0.02 1.76 -0.27 0.22 > 1229.023 > 307.5 > 2 5 10 $$$$