70522716 -OEChem-04262403123D 60 61 0 0 0 0 0 0 0999 V2000 0.4674 -3.6999 0.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8093 0.0534 -1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 1.1065 0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4651 2.6979 0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9028 1.5611 -0.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8724 -1.2681 -0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 -2.1464 -0.3147 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4382 1.2063 0.4323 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 -0.2917 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4321 -2.5295 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 -0.8185 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 -3.1100 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0386 -0.7361 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -2.5778 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7827 0.2009 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2455 2.2185 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -1.6257 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3903 2.6467 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3831 3.4089 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 -1.7227 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -0.8423 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 0.5374 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7797 -1.4108 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 1.3487 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7972 0.7803 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9036 -0.5996 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 1.2399 2.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 3.4729 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1207 0.8999 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4776 -0.0555 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0893 0.6472 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2458 -3.2644 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 -2.3742 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -0.9175 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7473 -0.0928 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 -4.0268 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5458 -3.3824 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7524 -1.5359 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7660 -0.2489 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3139 1.2716 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6727 1.7832 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 -0.8838 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0271 3.3878 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0148 1.7874 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0160 3.0850 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9810 4.1729 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5810 3.1014 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9124 3.8694 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -2.4874 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8782 -2.4849 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8252 -1.1103 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 1.6641 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 1.9180 2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 0.2666 2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 4.5244 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1744 3.1801 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 3.3598 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8933 1.6713 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0557 0.4085 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4409 0.2143 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 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 25 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 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 3 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 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 26 2 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 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 > 70522716 > 1 > 14 117 123 142 93 131 86 31 79 35 91 80 118 8 81 36 88 124 70 34 150 7 84 130 148 78 119 63 133 21 126 99 65 125 115 152 101 147 16 140 92 108 37 66 75 94 107 83 73 47 134 38 55 136 29 6 138 64 45 44 69 135 59 98 111 50 114 102 51 76 61 58 46 145 104 128 132 43 96 42 68 60 120 139 127 151 103 144 137 113 40 56 141 12 49 121 25 109 116 106 67 32 74 22 77 48 87 82 129 122 146 143 72 4 149 26 100 24 18 112 1 95 5 110 33 10 19 30 105 27 62 53 9 57 23 52 90 3 71 54 2 85 97 17 13 89 28 20 39 41 15 11 > 32 1 -0.57 10 0.27 11 0.3 12 0.3 13 0.33 14 0.62 15 0.57 16 0.3 17 -0.14 2 -0.57 20 -0.18 21 0.03 22 0.08 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.28 28 0.28 29 0.28 3 -0.36 4 -0.36 40 0.37 42 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 6 -0.81 7 -0.66 8 -0.73 9 0.27 > 11.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 3 16 18 19 hydrophobe 6 21 22 23 24 25 26 rings 6 6 7 9 10 11 12 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 0434175C0000000E > 98.6037 > 50.757 > 10050765 1 18410573960158413119 11273773 38 18410576179991080953 11410812 94 14548468968352715850 1200032 147 18259706674800322386 13248334 5 17978792312088501607 13782708 43 11815891258745982495 13944108 23 18197498420225190585 14617042 71 18198629831699317569 14790565 3 18264772236491000455 14931854 50 17917717881000500768 15183329 4 18060140942013484730 15510800 12 11455593419074970693 15927050 60 12430064671013063755 16087824 20 18411140208630289380 19438510 23 18186803556937923835 20058555 10 18337952273873918677 20567600 247 8502362335529186933 20691028 202 18410008883472370125 20715895 44 18411982442398619523 21033648 29 18339631326032169568 21298829 104 18410293609792279301 21585482 111 18262799545787293197 23569914 152 18057351439298898116 2748736 6 18411127048633605985 2838139 119 18412822495548111351 4058900 60 18409172082473562651 4073 2 18113623416935668090 4169191 19 18337669720907740253 50009960 94 11527130853650375676 5104073 3 17968087664005235506 5718773 13 9367340431934092919 59682541 35 11386371474151674830 > 552.52 22.95 4.19 0.99 16.38 0.35 -0.22 22.43 2.16 2.92 0.22 0.17 0.32 -0.09 > 1131.772 > 319.6 > 2 5 10 $$$$