70706224 -OEChem-04232421033D 55 57 0 1 0 0 0 0 0999 V2000 2.2027 -1.5517 2.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 -1.5492 1.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3907 1.4723 0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 -0.7073 0.4702 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 -0.0231 -0.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 0.2855 1.6959 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8655 2.9056 0.2071 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2664 -0.1883 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4843 0.7065 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.9410 0.9528 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9326 0.2983 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 -1.0817 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -0.9050 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5691 1.5462 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 -1.8310 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9143 0.4106 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9024 1.9039 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 -3.2168 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 -1.2666 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4833 3.1843 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 1.4117 1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 -4.0383 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 -2.0879 -1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 -3.4738 -1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 1.6850 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8396 0.6979 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6671 0.9820 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 3.1454 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5948 2.2268 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3963 0.3828 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 -1.0484 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6382 1.0468 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 1.5844 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 -1.4102 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6118 -0.5507 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7865 0.4123 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7205 1.3975 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8776 2.3922 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7596 2.0309 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6170 1.0846 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 -3.6679 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 -0.1942 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -0.6375 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8047 4.0290 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4363 3.4206 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 3.0816 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 2.2940 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 1.1836 2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 -5.1173 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 -1.6487 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 -4.1133 -2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8927 -0.2697 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3671 0.2349 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5902 4.1304 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2300 2.4700 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 6 43 1 0 0 0 0 7 25 1 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 42 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 70706224 > 1.2 > 2 93 25 86 33 40 69 113 102 131 10 80 108 92 134 111 141 95 138 128 53 18 133 72 62 136 43 48 8 21 26 45 122 104 114 123 87 129 49 7 20 135 36 39 56 51 59 112 120 42 29 115 75 54 13 67 110 71 109 23 65 118 22 107 60 12 5 30 100 78 57 64 98 105 74 91 82 125 89 132 38 106 4 55 31 9 117 85 77 130 58 142 79 99 52 140 28 27 73 121 94 6 124 16 81 127 1 41 37 84 119 14 50 68 97 126 90 83 11 101 66 35 3 61 137 46 88 19 44 15 34 76 32 116 70 139 47 103 96 63 17 24 > 36 1 -0.57 10 0.5 11 0.3 12 0.63 13 0.63 15 -0.14 16 0.57 18 -0.15 19 -0.15 2 -0.57 21 0.44 22 -0.15 23 -0.15 24 -0.15 25 0.17 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.57 4 -0.66 41 0.15 42 0.15 43 0.37 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.73 7 -0.62 8 0.3 9 0.3 > 9.8 > 9 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 6 donor 1 7 acceptor 6 15 18 19 22 23 24 rings 6 4 5 8 9 12 13 rings 6 7 25 26 27 28 29 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0436E43000000002 > 61.1634 > 45.682 > 10674148 151 15554448453816473835 11200772 71 18341047527194835484 11227688 84 13901094157396887196 11961588 58 18343021094922308168 12788726 201 18268141136188393159 12895836 83 18410292518902020269 12895837 130 18189343527408501068 13149001 5 17703494580611323329 13583140 156 18041574610479526865 13690498 29 17843962786864628095 13692115 27 17557133219187975423 13911987 19 18343302527192328801 14251757 5 18201154468355153223 14790565 3 18338514119271424885 15463212 79 18410288116803316667 16752209 62 18271793649475589267 19427546 20 18269558415176184774 20197701 30 18198895916942633583 20511986 3 18187078455997969752 21033648 144 17968381148174579429 21756936 100 18113906004345324730 23559900 14 17489306434112796576 249057 3 18340772529873293446 25147074 1 18261944224587914962 255183 451 17194873901990826263 2838139 119 17897162429757949453 4015057 19 16845301518589421096 437795 70 17201895211741699223 44249763 50 18200025274509282448 53917941 68 18409732902017157286 563151 74 17022618654778146536 563151 97 18335702810406144654 6034566 193 18334576845283417511 7237137 82 18272650198997521479 > 559.27 14.72 4.3 1.77 20.6 1.71 -0.38 -17.42 5.57 -3.52 1.5 -0.53 0.35 -2.29 > 1179.267 > 310.5 > 2 5 10 $$$$