70522714 -OEChem-04242416373D 60 61 0 1 0 0 0 0 0999 V2000 5.7638 2.1263 -1.1448 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 -2.7878 -0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4655 -2.0560 0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7243 -0.4967 0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5027 2.2169 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3518 -0.0749 -0.1728 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -1.0759 -0.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3072 2.6789 1.0159 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 0.4382 0.5878 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9927 -1.4242 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 0.8259 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7052 -0.5213 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -1.9795 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 0.3221 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8590 1.8137 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8159 -0.0040 1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2782 -0.7928 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 -1.6086 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7415 -0.6975 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 -0.9473 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 -0.1389 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3468 -0.7189 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 1.2288 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4956 0.0686 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1329 2.0164 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3888 1.4362 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 -2.9127 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2329 -0.5399 1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3046 3.6050 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1769 0.5676 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 -1.4218 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 -2.1431 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 1.8389 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 0.9119 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 -1.4814 1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 -2.1106 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5524 -2.9669 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 0.9783 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2285 0.3675 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4275 0.2326 2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5902 -0.7697 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3094 0.8846 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0929 -1.5232 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5201 -1.2028 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6851 0.1158 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5848 3.6263 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3709 2.4175 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 0.1128 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9067 -1.7900 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 1.7183 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9734 3.0712 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6510 -3.9447 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7297 -2.8201 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5137 -2.6851 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2159 -1.0180 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3462 0.4717 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5739 -1.1289 2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2946 4.0721 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8494 3.7698 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7453 4.0919 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 2 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 70522714 > 1 > 1 69 19 32 64 126 104 89 90 81 23 48 117 109 129 79 17 77 105 57 86 93 114 24 80 101 95 62 85 74 112 13 42 21 29 50 118 100 39 78 28 59 106 52 43 102 120 92 26 55 107 96 91 22 115 84 108 87 68 37 53 103 113 110 121 35 71 76 72 116 2 67 34 61 60 47 99 38 88 6 58 127 40 56 45 51 16 49 30 10 130 70 73 66 20 83 36 111 54 41 25 125 128 7 63 18 14 124 94 31 9 27 122 123 33 98 12 11 15 8 65 119 97 4 44 75 5 82 46 3 > 32 1 -0.57 10 0.27 11 0.27 13 0.3 14 0.3 15 0.57 18 0.62 19 -0.14 2 -0.57 20 -0.18 21 0.03 22 0.08 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.28 28 0.28 29 0.28 3 -0.36 4 -0.36 46 0.37 47 0.37 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 6 -0.81 7 -0.66 8 -0.8 9 0.33 > 10.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 3 12 16 17 hydrophobe 6 21 22 23 24 25 26 rings 6 6 7 10 11 13 14 rings > 29 > 0 > 1 > 1 > 0 > 0 > 1 > 3 > 0434175A00000001 > 109.0451 > 50.757 > 10 15 18333735740373288395 10411042 1 18121781905938261763 10835480 77 18340484444514496853 11315181 36 17603591829178212951 11719270 70 18273494546993236790 11991303 11 17060336374856591502 125118 31 18408604747506179164 12596602 18 17822008748398931136 13167372 99 18408602570068120540 13668630 136 11169916057045561104 13685833 64 7853568024131874174 13785724 45 17905885878162833634 13911987 19 17131827634896926557 14251764 18 17966971612558082922 14933364 13 18411984658802126242 15183329 4 18272094885770369584 15419008 145 18189041016130393312 15461852 350 18059849580829128639 15510800 12 12108057839233351416 1577012 14 18339080497104217988 16989713 51 17416396783073028127 18608769 82 18342457097149957971 19611394 137 18041856133085785579 20281389 69 18411981386279802368 20511986 3 18113891629427394943 21033648 29 18200300117871261754 21130935 74 18187646839022224227 23522609 53 17531828916930422340 23559900 14 17980763740958249175 2838139 119 18272362092406793492 34797466 226 17917721188188778311 4073 2 18041285456022455418 465052 167 11314030158594827114 5104073 3 18116157680069188891 5364581 5 18265053711747571961 59682541 35 18337117864828100859 > 552.52 24.43 3.08 1 10.3 1.06 0.23 9.77 5.76 -3.27 -0.49 0.51 0.01 1.06 > 1139.473 > 317.7 > 2 5 10 $$$$