5319311 -OEChem-03242321233D 83 86 0 1 0 0 0 0 0999 V2000 1.5276 2.4118 2.5999 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 -2.5775 2.6248 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3340 -1.0655 2.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -0.2294 -1.4292 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 -0.4742 -2.8982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -0.7955 2.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 0.0353 0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1088 -2.0057 -0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7022 -0.5332 -2.9633 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 1.5416 -2.4131 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 0.2059 1.7425 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5126 1.3830 2.7373 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6704 0.7241 4.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 -0.3818 3.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -1.8941 1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8446 -2.2453 0.5405 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6524 -0.3667 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -3.6913 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 -0.2406 -0.5938 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0854 -4.0331 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 -3.9345 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 3.2253 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 -1.0034 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5015 0.2999 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7342 -0.9772 -1.5721 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4186 0.2593 -2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9594 3.0550 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 4.0570 1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7686 -0.4451 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3911 3.4505 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4636 4.4695 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5879 -0.0315 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 4.0144 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5984 -0.0052 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1146 -1.5766 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 3.5630 -1.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4963 2.4848 -1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 -1.4473 -3.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0590 -0.4334 -3.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7739 -0.6966 -1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2903 -2.2679 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1200 -1.8278 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 0.4900 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 1.8213 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 0.2815 4.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 1.4150 4.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -1.2302 4.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 -0.0097 3.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 -1.5967 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 -4.3791 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 0.4797 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 -2.5771 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 -1.3376 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3274 -3.3683 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9947 -3.9450 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 -5.0629 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -3.3268 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -3.7166 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 -4.9845 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 0.2324 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 1.3697 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1581 -1.9884 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 2.4530 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 4.2383 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4359 -0.2236 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6587 -0.1550 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 1.0177 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 3.1134 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 4.9263 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 1.7721 -3.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3458 0.8784 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 -1.9307 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 3.8522 -2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 2.2479 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 -1.4621 -3.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -2.4750 -3.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9116 -1.1299 -4.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6163 0.3973 -3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0282 -0.2099 -4.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6299 -1.3602 -3.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4208 -0.3531 -2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5594 -3.1493 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0354 -2.3661 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 23 2 0 0 0 0 5 26 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 51 1 0 0 0 0 8 16 1 0 0 0 0 8 23 1 0 0 0 0 8 52 1 0 0 0 0 9 25 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 26 1 0 0 0 0 10 37 1 0 0 0 0 10 70 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 24 29 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 32 1 0 0 0 0 25 62 1 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 28 31 2 0 0 0 0 28 64 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 33 2 0 0 0 0 30 68 1 0 0 0 0 31 33 1 0 0 0 0 31 69 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 36 1 0 0 0 0 34 40 1 0 0 0 0 34 71 1 0 0 0 0 35 41 2 0 0 0 0 35 72 1 0 0 0 0 36 37 2 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 40 42 2 0 0 0 0 40 81 1 0 0 0 0 41 42 1 0 0 0 0 41 82 1 0 0 0 0 42 83 1 0 0 0 0 M END > 5319311 > 1.2 > 1 123 160 108 169 101 187 27 72 81 50 54 63 179 93 182 69 164 130 121 104 102 173 133 170 112 70 24 134 157 124 118 97 23 150 119 40 188 92 177 42 25 88 178 143 152 172 190 36 181 39 52 53 107 191 5 66 110 180 87 15 67 183 111 30 45 154 151 12 113 125 174 158 44 86 62 82 51 184 33 84 127 55 159 16 32 106 98 161 8 48 122 131 135 76 61 94 38 142 100 77 144 95 167 78 80 47 148 145 11 10 156 43 19 89 13 105 186 46 163 59 20 75 68 34 90 128 185 126 140 155 64 166 73 114 96 2 176 60 79 31 116 4 149 168 192 35 141 171 37 132 103 117 28 18 162 3 17 56 165 193 6 136 29 14 74 65 99 26 147 91 120 41 115 58 153 146 83 137 22 175 189 21 129 85 7 138 109 9 139 57 71 49 > 51 1 -0.36 10 -0.54 11 0.36 12 0.28 14 0.3 15 0.57 16 0.36 17 0.57 19 0.36 2 -0.57 22 0.08 23 0.57 24 0.14 25 0.33 26 0.57 27 -0.15 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 -0.15 33 0.03 34 -0.15 35 -0.15 36 -0.18 37 -0.04 38 0.27 39 0.27 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.57 51 0.37 52 0.37 6 -0.66 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.73 70 0.37 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.73 81 0.15 82 0.15 83 0.15 9 -0.81 > 10.4 > 13 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 1 9 cation 3 18 20 21 hydrophobe 5 6 11 12 13 14 rings 6 22 27 28 30 31 33 rings 6 29 34 35 40 41 42 rings > 42 > 0 > 5 > 1 > 0 > 0 > 1 > 8 > 00512A8F00000001 > 168.9452 > 65.973 > 11399939 17 15194705961215907741 11421498 54 18339643313555483006 12156800 1 18053940662980486640 13383661 66 17988380177872119422 13636023 20 18342740727704326905 13911987 19 18117869727026790958 15815584 197 17906971254250229411 17974551 9 12750648765311787902 23559900 14 18337950195119848603 27425 322 15908235260664622833 2818148 4 18189048694978088833 3493558 16 16298391253837549058 469060 322 18193302727072529620 5081480 168 18271516563849609469 513532 50 18264759038352360337 57527452 28 16056618572448043860 57527585 21 17610104167524202716 6823239 73 18334284397219120705 86090 222 18189331432616564361 > 810.09 11.55 5.46 4.14 15.32 3.66 -1.12 -9.58 10.31 -1.89 -0.62 -4.8 -0.1 1.36 > 1711.354 > 451.9 > 2 5 10 $$$$