69924509 -OEChem-04162417283D 66 70 0 1 0 0 0 0 0999 V2000 1.2062 -0.8459 1.6915 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4086 2.8966 -1.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 1.0502 -1.6297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4071 0.1376 0.3383 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 1.2730 -0.2274 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 -0.7452 -0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1124 1.1794 -0.6769 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6907 1.6765 0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5263 -0.2078 -0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 -2.3342 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 -0.9210 -0.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7866 -0.5467 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -0.0227 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 1.0274 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8681 0.0369 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 1.9827 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 -3.3797 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 -2.6327 -2.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 -2.4991 -1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2575 1.8327 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 0.2415 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 0.2751 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4816 1.1022 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -0.5467 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3048 0.9580 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1090 -0.1261 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5744 0.6702 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8237 -0.4960 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5291 1.6278 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1865 -0.5650 1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9247 0.6797 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4406 -1.7354 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5836 1.1745 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4171 0.0952 1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5227 -0.5628 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7956 -1.7502 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3969 -0.2153 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4176 -0.9699 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4442 0.7876 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 1.5940 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 0.3983 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 -0.8019 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6541 -0.0326 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 2.6679 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9628 2.5938 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 -3.3567 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 -4.3924 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0103 -3.2568 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 -3.6254 -2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 -2.6091 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 -1.8992 -3.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 -1.7731 -2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 -3.4973 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 -2.3831 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3018 -1.3361 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9565 1.9055 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2914 -1.3681 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8980 2.6664 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6596 2.4681 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0706 -1.4050 2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4869 1.6025 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8842 -2.6633 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5480 1.6728 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2518 -0.2391 2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5734 -0.6042 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2880 -2.7006 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 20 2 0 0 0 0 3 21 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 6 55 1 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 7 56 1 0 0 0 0 8 23 1 0 0 0 0 8 27 1 0 0 0 0 8 58 1 0 0 0 0 9 23 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 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 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 29 59 1 0 0 0 0 30 34 1 0 0 0 0 30 60 1 0 0 0 0 31 35 1 0 0 0 0 31 61 1 0 0 0 0 32 36 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > 69924509 > 1 > 1 158 193 110 123 61 155 53 99 10 150 87 179 78 132 72 184 15 57 185 111 128 35 86 101 151 181 143 188 31 170 183 178 116 34 26 93 109 3 42 176 169 113 167 162 60 77 127 133 97 129 40 118 125 70 174 62 161 100 166 137 63 107 139 28 146 148 187 105 182 134 43 25 104 52 55 9 142 38 30 32 41 39 8 194 120 153 149 81 85 22 131 147 175 163 69 190 67 154 2 160 80 96 66 20 4 46 58 186 173 6 121 88 18 172 54 144 27 156 59 76 79 189 45 112 180 29 75 145 84 51 192 90 64 122 49 36 102 19 117 168 115 48 124 65 114 73 138 152 68 103 136 14 91 16 17 135 98 119 191 141 71 74 95 165 21 106 24 157 92 164 47 83 33 159 5 140 94 23 13 108 50 44 126 11 82 177 56 89 12 37 130 171 7 > 43 1 -0.57 11 0.36 12 0.57 13 0.3 14 0.3 15 0.3 16 0.3 2 -0.57 20 0.71 21 0.71 22 -0.24 23 0.1 24 -0.15 25 -0.15 27 -0.15 28 0.23 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.66 5 -0.66 55 0.37 56 0.27 57 0.15 58 0.27 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 0.03 8 0.03 9 -0.57 > 9.2 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 donor 3 8 9 23 cation 4 10 17 18 19 hydrophobe 5 7 22 24 25 26 rings 5 8 9 23 27 28 rings 6 25 26 29 30 33 34 rings 6 27 28 31 32 35 36 rings 6 4 5 13 14 15 16 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 44 > 042AF69D00000001 > 90.2408 > 71.246 > 10 15 18409729565033296610 10029044 110 14476662145171926650 10165383 225 17989487428851419154 10674148 151 12535624964565108678 11115154 58 13542463181295245970 11135926 11 18341885290974109327 11146851 88 18409168831520838120 11211813 89 9079116661447337614 11408170 108 15068614942636562040 11455722 242 18262798592119800171 12202916 173 18040438797508687659 12539745 222 14274004499856794276 13165053 68 18040435520443996538 13811026 1 18260271849889687642 13947947 73 14056721266490529870 14118638 360 16702028517628722609 14150022 121 18200878383789947841 14294032 229 17845926433069798542 14675019 173 10159692495411977811 15274700 208 17131542955168342603 15320295 40 15430034366331213247 15347591 1 18194683653599734233 15840311 113 15430324667523732924 16992787 43 16630528427504513794 18608769 82 18343021108297826839 19302320 297 18341049709634931276 19304144 158 18338513024213241205 20105231 36 15698283313392228053 20156587 128 12319467602270361680 20501277 279 18202285805753623409 20554085 129 17632003188323890370 21130935 74 18191022309706926938 21792934 111 11242252991883765478 21895431 317 16660913401610995866 22149856 69 18129680599354115217 232437 2 18040714762812263264 23576562 1 9870878270406555689 24771293 8 18334020458610152389 25269216 80 14764048096182204541 2851757 15 18335701611972930570 3178227 256 18202282515439545704 335507 130 18343303695797388661 3418910 222 18343590611549338512 4149490 64 18200879474458264374 4325135 7 18186522107635817317 437795 51 17489871522796602127 5028188 123 11095871688282871968 5381727 24 18410570683297787154 54076057 127 17346324760462305478 5758199 1 17775286053732256318 59682541 35 18413388752399276321 6081469 158 14779264220160358462 6394761 36 8646771088624567273 67123 10 18260547835513091688 9663363 56 18186519909461803409 > 693.37 33.3 2.56 1.45 0.45 1.43 -0.2 -8.52 14.78 1.07 -1.28 -1.35 0.53 1.3 > 1514.616 > 373.9 > 2 5 10 $$$$