70176377 -OEChem-03282411443D 64 67 0 1 0 0 0 0 0999 V2000 3.9837 1.5208 1.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 2.8461 -0.5755 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9574 1.7744 0.1677 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 1.6055 0.2027 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3181 -2.0712 -1.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 2.2938 1.3686 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 1.8507 -1.6331 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9686 -0.0304 -1.3268 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5787 0.5942 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 1.7740 -0.4503 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4488 0.3951 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 -1.5363 -1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 1.6271 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 1.4515 1.0694 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8257 -0.0233 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4443 -0.7709 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 2.2647 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 -2.2235 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2742 3.0275 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 -2.6204 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 -3.1699 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 2.1898 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 -3.9636 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8908 -4.5132 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7736 1.0148 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 2.5600 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 -4.9100 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 0.2494 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1137 0.7109 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2311 -0.9450 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0411 -0.0497 -1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1571 -1.6859 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5626 -1.2371 -1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6069 0.4401 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8067 -0.1381 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 0.9281 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4466 2.7264 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0205 -0.2302 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5391 0.3679 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9429 2.0853 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5722 -1.7819 -2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 -2.0249 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 1.6942 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 1.8900 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9217 -1.6510 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3051 -3.0715 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 -0.1101 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 -0.5268 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -0.3049 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 -0.7057 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 1.8029 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0154 3.9279 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 3.3527 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 -1.8920 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 -2.8722 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 -4.2723 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 -5.2500 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 0.6892 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 3.4663 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6254 -5.9558 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9195 -1.3058 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3748 0.2801 -2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5594 -2.6086 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2848 -1.8088 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 43 1 0 0 0 0 5 12 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 51 1 0 0 0 0 7 26 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 21 24 2 0 0 0 0 21 55 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 25 28 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > 70176377 > 1.2 > 1 73 83 64 117 106 37 12 43 51 61 47 91 49 124 94 113 20 14 10 129 7 60 48 67 53 114 88 30 101 85 82 105 38 39 123 68 21 55 58 121 45 122 66 100 16 4 28 99 56 74 109 81 13 22 71 26 111 104 86 110 108 70 63 33 87 57 84 118 32 3 78 50 46 59 25 27 97 24 17 72 128 36 89 95 127 112 116 29 11 19 34 65 75 42 107 79 119 96 44 2 77 62 76 40 80 6 18 52 15 102 92 98 130 125 126 23 9 69 31 120 103 90 41 115 8 35 54 5 93 > 45 1 -0.57 10 0.33 11 0.27 12 0.27 13 0.57 14 0.36 16 0.14 17 0.57 18 -0.14 19 0.44 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 29 0.31 3 -0.9 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.73 40 0.36 43 0.37 45 0.36 46 0.36 5 -0.99 51 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.62 > 12 > 13 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 5 3 8 9 10 11 rings 6 18 20 21 23 24 27 rings 6 28 29 30 31 32 33 rings 6 7 22 25 26 28 29 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 042ECE7900000001 > 72.091 > 66.004 > 11135926 11 18337107857280253789 11136131 41 18115855318450935346 11227688 84 18271514326424791013 11578080 2 17824813439769622181 11991303 11 17895485820338253442 13782708 43 17989207023538232828 14117953 113 18261947553503606405 14251757 5 18191588759689149963 14784336 7 18058730179260864112 14931854 50 18339909477579802229 15183329 4 18343023298393245478 15351339 4 18411416168599700850 16067689 391 18059584537569962007 16114785 44 15183708882064844425 17627616 140 18336261237226474219 18681886 176 18187918551401237497 19958102 18 18408889546613016516 20028762 73 18272650190027713869 20775438 99 17840848987267590012 21344244 181 18342739645383176214 21796203 349 16828444665211114419 21814621 53 15625663778734082482 3383291 50 18412825794130695026 340366 18 17970069048287778596 4280585 95 17615105708364419219 437795 70 18056194911020372447 484989 97 18411147926601890366 563151 248 17344660104737992585 59755656 215 18411696612504477127 > 642.48 17.04 5.32 1.53 8.87 6.34 0.33 -1.46 9.59 -0.6 -1.59 0 -0.28 1.4 > 1373.785 > 354.8 > 2 5 10 $$$$