51838246 -OEChem-04252412223D 74 76 0 1 0 0 0 0 0999 V2000 -0.1446 -1.8275 0.3526 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 2.7889 0.8925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 1.2686 -2.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3677 -0.0768 0.9861 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 0.8096 -0.2533 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4541 2.5883 -0.5626 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 1.0420 -0.7843 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4842 -0.1842 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 0.4361 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 2.2388 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 0.9509 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 -1.1627 -1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 0.6879 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 -0.3299 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 -1.0476 1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 0.8656 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 3.6612 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3036 -2.2867 -1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 -2.4326 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1108 -1.4540 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1957 3.1859 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6287 -1.0279 -2.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6869 0.6142 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8669 -1.8247 2.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1963 2.1370 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 -3.6348 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -3.1166 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 -3.1684 1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2303 -0.6705 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3805 1.6667 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1568 1.7266 1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -4.1499 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4673 -0.9026 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6176 1.4347 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1610 0.1500 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0225 1.0444 1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 1.3602 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 0.7486 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 0.9126 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 1.3948 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2167 -0.3279 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 0.3961 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8293 2.0791 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 1.8775 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2234 0.1869 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 4.0913 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 4.4390 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -3.0541 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7343 -1.5585 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7388 4.0522 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 2.7680 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 -1.0600 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8531 -0.1078 -3.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -1.8536 -3.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 -1.4692 3.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7736 2.5440 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6802 1.2474 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8706 -3.4152 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3451 -3.9770 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 -4.4482 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -4.0612 2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6982 -1.4988 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 2.6712 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7258 2.5871 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8680 0.9829 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6163 1.2863 2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -5.1535 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 -4.0397 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 -4.0702 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8853 -1.9056 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1020 2.2968 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 1.4570 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2744 1.8041 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9673 0.6828 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 27 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 37 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 20 2 0 0 0 0 14 42 1 0 0 0 0 15 24 2 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 28 1 0 0 0 0 24 55 1 0 0 0 0 25 31 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 61 1 0 0 0 0 29 33 1 0 0 0 0 29 62 1 0 0 0 0 30 34 2 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 35 2 0 0 0 0 33 70 1 0 0 0 0 34 35 1 0 0 0 0 34 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 M END > 51838246 > 1.2 > 1 36 101 67 70 56 90 75 66 10 5 37 61 95 97 31 96 64 94 78 82 74 33 54 77 6 39 26 51 60 52 88 92 104 34 22 100 59 46 42 79 7 32 99 106 98 73 107 13 45 85 87 50 80 102 27 89 69 14 18 65 91 11 93 35 40 84 4 76 30 86 81 49 47 72 105 15 16 63 83 108 57 48 20 68 8 62 19 58 71 25 44 109 24 53 3 55 9 29 17 12 103 21 28 41 2 38 43 23 > 43 1 -0.28 10 0.57 11 0.57 12 -0.14 13 0.06 14 -0.15 15 -0.04 16 0.14 17 0.3 18 -0.15 19 -0.14 2 -0.57 20 -0.15 22 0.14 23 -0.14 24 -0.15 26 0.14 27 -0.04 28 -0.15 29 -0.15 3 -0.57 30 -0.15 32 0.18 33 -0.15 34 -0.15 35 0.08 36 0.28 4 -0.36 42 0.15 43 0.37 48 0.15 49 0.15 5 -0.66 55 0.15 6 -0.73 61 0.15 62 0.15 63 0.15 7 0.5 70 0.15 71 0.15 8 -0.14 9 0.48 > 14 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 6 donor 5 1 15 24 27 28 rings 6 23 29 30 33 34 35 rings 6 8 12 14 18 19 20 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0316FD2600000001 > 88.4119 > 45.672 > 10906281 52 18190180268789352476 11578080 2 18043263520748667374 12522641 33 18337670918406901004 12597179 24 18337103596566804956 12778500 126 17489310716554062083 13692114 37 18053084405457229730 15664445 248 18126564510012241478 1577012 14 17704072907133642133 15849732 13 14273725270932045088 16114785 44 17334764775077145740 21521721 280 18411699889522261339 22149856 69 17676786288528613441 22956985 138 15938354963919354811 3178227 256 18260829276319851139 3411729 13 18342739654062879452 4093350 32 18060139833933072906 4340502 62 18334853956879394844 57527306 92 13829831527772952898 57527452 28 16950843584427876218 6669772 16 18335695070548016450 > 707.42 18.47 4.45 1.93 39.61 1.59 -0.3 -10.23 6.91 -7.95 0.88 -0.58 0.59 1.41 > 1487.081 > 399.8 > 2 5 10 $$$$