24687536 -OEChem-05132411553D 60 62 0 0 0 0 0 0 0999 V2000 -4.2851 -0.1436 -1.3579 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5398 0.3830 -1.8492 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2407 -0.5578 -2.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 1.7131 -0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 3.8445 0.6091 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8459 0.8231 0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 -0.2892 -1.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6074 -1.4239 -0.2646 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 0.9755 -1.1809 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4152 -1.9627 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4813 -2.5110 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 -2.8309 1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9669 -3.3861 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7962 -3.9507 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 1.0433 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 1.6084 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 1.4136 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 2.3486 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 2.5437 1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8010 1.2337 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4637 2.9137 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 2.7336 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8409 1.9702 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 -0.0228 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3489 -0.9060 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 0.7533 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3561 -0.4418 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8587 -2.2037 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 -1.2754 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 -3.0374 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -2.5733 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8745 1.2150 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8022 -2.5503 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 -1.1608 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3530 -2.0771 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9244 -3.1079 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3994 -2.2090 2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 -3.2592 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5793 -4.2065 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6062 -2.7931 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 -4.5100 2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2329 -4.6571 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6656 0.9851 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3834 2.9942 2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4141 1.5655 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9326 0.1641 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2172 1.7278 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0361 3.6414 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9593 2.8055 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 2.2152 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -0.6153 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5847 0.4987 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2827 1.8731 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 -2.5793 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6553 -0.9847 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -4.0478 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7851 -3.2235 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 1.2180 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 0.6118 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1438 2.2476 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 22 2 0 0 0 0 6 27 1 0 0 0 0 6 32 1 0 0 0 0 7 26 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 24 1 0 0 0 0 9 26 1 0 0 0 0 9 53 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 24687536 > 1.4 > 1 45 52 7 84 10 26 23 65 62 67 89 79 55 25 88 80 74 71 56 32 77 42 12 34 60 72 78 27 66 31 58 18 33 46 48 21 82 15 49 64 69 53 70 5 61 87 76 13 30 75 35 37 47 95 54 43 2 90 92 6 93 50 68 17 22 39 59 81 28 63 44 41 94 11 51 91 38 29 8 73 86 4 24 85 57 3 9 83 16 40 14 36 19 20 > 37 1 1.45 10 0.36 11 0.36 15 -0.01 16 -0.14 17 -0.15 18 0.09 19 -0.15 2 -0.65 20 0.14 21 -0.15 22 0.63 23 0.34 24 0.44 25 -0.14 26 0.57 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.28 4 -0.43 43 0.15 44 0.15 48 0.15 5 -0.57 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.36 7 -0.57 8 -0.85 9 -0.73 > 11.2 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 15 16 17 18 19 21 rings 6 25 27 28 29 30 31 rings 6 8 10 11 12 13 14 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0178B3B000000001 > 73.9148 > 45.692 > 10305334 12 18340494344725259539 10391435 84 18336817671808920360 10571361 74 18261668165333388738 10939801 23 18272086167202770252 11443803 9 17416687939681320817 12106331 60 18272940401527236764 13383661 66 17319317680267896059 1361 4 18410012114058182770 13782708 43 16081958999348002176 14150023 24 18050573933450776569 14211702 104 18409453583304414214 14394314 77 18341333284138766040 14844126 61 17989484113658847893 14866123 147 18339936969871354515 15001296 14 18334297548435166414 15183329 4 17749111101876837910 15250474 111 18335708187362067446 15519825 34 18262782005556854098 15728490 83 18334588914463708163 17857418 61 18410293562995960444 19377110 9 18272646810785633956 19958102 18 17531248408523505395 21458453 9 17846491552587728600 22061861 79 16154003352523566540 23428019 142 17967819379094415979 3383291 50 18060421314217900143 3504750 166 18118961387317400620 373842 8 18338516344307779046 4073 2 18413112753801364712 437795 139 18261674860822684890 439807 62 18187930633602715791 4435113 14 18130233649129032886 484985 159 18409175428838316995 5104073 3 18060144266487613641 5364581 5 17418078936926153512 6201320 77 17244173675839954243 6431902 208 18412543227794155294 > 617.22 21.56 4.78 1.66 30.39 1.81 0.3 13.37 -3.4 -5.29 -2.35 -0.77 0.09 -1.11 > 1286.24 > 350.4 > 2 5 10 $$$$