73013484 -OEChem-05102408093D 85 86 0 1 0 0 0 0 0999 V2000 0.5891 -2.2310 -2.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 -5.1941 -1.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0936 -0.0371 0.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 2.3747 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 0.7312 1.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5624 1.9946 0.2992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 4.7097 -1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2179 -0.8943 2.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 -0.5754 1.0867 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 2.9378 0.2077 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 -0.4863 2.4592 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 -2.9254 -1.1692 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8276 -1.8976 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -2.4710 0.6636 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7761 -3.9178 -0.4285 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2985 -3.6075 -0.4417 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4087 -1.4746 1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1367 -2.9690 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6529 -2.2266 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 -0.1006 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 -4.6421 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 -1.3717 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 -0.0087 0.1668 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1104 0.2370 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 0.9271 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 -1.7744 -3.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6879 1.2016 -0.7953 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4099 -1.6963 -1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0256 2.1901 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 1.6080 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2792 2.4962 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 1.3109 -1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3457 -0.4758 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 2.3329 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 4.0701 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 -0.5065 2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3684 2.4932 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 4.5216 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6339 3.6941 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1073 -1.7611 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 5.9536 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3333 -2.5397 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 -3.5082 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 -1.0692 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -1.4418 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 -3.3418 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 -4.0638 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 -3.7368 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 -1.3652 2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2096 -1.9405 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 -2.1921 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 -3.2905 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -3.8359 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 -1.9185 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 -4.6200 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 -4.4500 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 -5.6572 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 -5.4810 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 0.1759 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -1.3016 -3.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9763 -1.0260 -2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -2.6107 -3.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 1.1082 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -1.2012 -2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4736 -2.7678 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 -1.3581 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0632 -1.4580 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5444 3.4122 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 0.3912 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 2.5609 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0396 0.2969 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0472 -0.2555 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 2.1257 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5855 2.2327 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 1.9452 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6221 3.5538 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6469 4.0877 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5130 -2.0678 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 6.1495 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 6.6231 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 6.2112 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -0.8012 3.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2218 -0.1549 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9008 -3.4582 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9587 -2.2798 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 3 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 3 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 3 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 73013484 > 1 > 2 1 5 3 4 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 6 > 0 > 0 > 3 > 0 > 1 > 824 > 045A18EC00000002 > 127.1272 > 71.052 > 10439779 11 18411706512520379497 12717326 68 18190165803039345770 1361 2 18339087093778468945 14117953 113 18411426111058172094 14725015 67 17686343066411053571 15001296 14 18192151714211792981 15264996 151 18261115162839956179 15264996 154 18188790416845729798 15320467 1 18338244880651025389 15351339 4 16392950696877208842 20764821 26 17038121519737716196 20775438 99 17399766342973658101 23559900 14 18195539081682807843 373842 8 18409168818213735259 469060 322 18269533040266670631 5171179 24 17620754981700903942 5309563 4 18338811017407260309 > 802.44 13.35 7.54 1.98 11.92 4.29 0.09 -4.52 -4.86 -2.46 2.9 -1.87 -0.89 -1 > 1643.123 > 456.9 > 2 5 10 $$$$