10983327 -OEChem-04242405133D 58 61 0 0 0 0 0 0 0999 V2000 -6.2313 -3.9880 1.3256 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 3.2802 -1.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 1.8417 1.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1636 -0.1597 0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 0.0691 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 1.9530 -0.0292 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5306 2.0759 0.4728 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 -2.0669 -1.2656 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 -2.8519 -1.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 1.0826 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 -0.2615 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 2.3259 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 1.0142 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -0.9021 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 2.4909 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 -0.6888 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0909 -1.7084 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8859 2.5395 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 0.5026 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6787 1.6443 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4254 -1.4992 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.6850 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 -2.9692 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8469 -0.3172 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8167 0.2286 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9010 -0.1071 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8577 -0.7118 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0294 -1.4159 1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9862 -2.0207 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0721 -2.3728 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 2.9123 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5810 -0.6046 1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 0.6518 -2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 1.3761 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 -0.8999 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0419 -0.8181 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6467 2.8353 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 3.0307 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7629 0.7526 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 1.5173 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3907 1.4188 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3590 2.5692 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8649 3.5632 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 1.2962 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2041 1.6316 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6763 2.0745 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 -2.2727 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 -3.8925 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6506 0.6315 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0088 -0.4497 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8806 -1.6758 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2325 -2.7557 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8869 3.2206 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0137 3.7597 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5768 2.6173 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4130 -1.6809 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6515 -0.4059 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -0.0608 2.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 31 1 0 0 0 0 4 24 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 14 2 0 0 0 0 8 23 1 0 0 0 0 9 17 1 0 0 0 0 9 23 2 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 23 48 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 10983327 > 1 > 1 85 84 82 50 36 11 74 68 43 51 60 75 54 69 70 81 86 59 66 15 80 78 55 79 83 67 42 77 3 73 41 21 37 39 52 12 44 28 6 9 22 26 62 30 25 40 72 10 17 27 33 61 8 20 14 76 32 16 53 63 38 24 31 46 65 71 57 2 18 35 7 58 48 13 34 45 4 56 49 64 19 47 29 5 23 > 39 1 -0.18 10 0.37 11 0.37 12 0.3 13 0.3 14 0.41 15 0.69 17 0.31 18 0.3 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 0.08 23 0.47 24 0.08 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.18 31 0.28 32 0.28 4 -0.36 41 0.37 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 6 -0.66 7 -0.73 8 -0.62 9 -0.62 > 9.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 5 8 14 cation 3 8 9 23 cation 6 16 17 19 21 22 24 rings 6 25 26 27 28 29 30 rings 6 5 6 10 11 12 13 rings 6 8 9 14 16 17 23 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00A7979F00000001 > 118.5358 > 50.909 > 10391435 84 18409161104705380365 10835480 77 18199463273532708541 10939801 23 18267306615277895604 11135609 12 18336273414101875409 11374522 79 16877953754486974731 12643181 29 18260265249347704315 12717326 120 18333741212880061578 12730499 353 18130503042683824086 12841400 136 17903918104726681003 13782708 43 18263083223923262778 14294032 229 17631717401047021022 14461889 52 18342732988616442874 14659021 117 18334014982900714417 15183329 4 11097854077339862028 16110190 28 18273218616887467895 18608769 82 18413103953381668000 19315958 150 18129668483505028721 19611394 137 18411139155734950808 21197605 99 18411702127501039022 21458453 9 18340768234056580872 21987483 16 18115867575965000258 22149856 69 18130240263177780273 23572383 38 18410863131615544551 3383291 50 18114473340268088091 397830 11 18412825776528546508 4073 2 18341053995631938633 4144715 1 17983866587935033744 4280585 95 18186519900196979965 4625314 4 18336265639747073492 469060 322 17313106311322305943 484989 97 18271252638462769550 4874694 18 18267856203978572605 5104073 3 18271243794402063450 6009941 240 18334008359923896517 6431902 208 18412823608271701847 > 617.9 21.7 4.03 1.33 2.27 0.51 0.06 7.47 9.09 3.98 -0.41 -0.92 0.44 3.17 > 1314.629 > 345.2 > 2 5 10 $$$$