49835692 -OEChem-05042414043D 97100 0 1 0 0 0 0 0999 V2000 1.9753 -0.6492 0.2746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 -1.1913 0.6825 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 1.5417 2.7451 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 -1.2308 1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8964 -2.8590 -1.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2274 -2.0679 -0.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -2.3434 1.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 3.2579 -0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 5.7252 0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 2.9612 0.2359 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5807 2.4255 0.7269 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 -0.5924 -2.3343 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 -3.3797 1.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 -1.5774 0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2196 1.8801 -2.0774 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 7.2526 0.4349 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 0.5991 0.8884 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3011 1.5963 -0.2268 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8437 0.1216 1.2467 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5168 0.3949 1.9072 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2117 1.1341 0.1460 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0642 1.2995 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 -0.7093 -0.0721 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9880 -1.8097 -1.6935 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5093 -1.5875 -1.3223 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8399 -2.1820 -0.4475 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5243 -1.2418 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2014 -2.1741 1.6437 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5015 -3.5097 1.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6168 -3.6430 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 3.6824 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9428 -4.0465 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 5.0887 0.7810 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1565 -3.0883 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1008 -0.5324 -3.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4194 -3.8673 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8835 -0.0325 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 -2.9473 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4722 -1.4654 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4102 0.1013 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 0.4324 -1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 5.9008 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8235 1.5071 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7580 1.8253 -2.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 0.9684 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0338 1.5028 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 0.1711 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 -0.4453 2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 0.7542 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 0.3676 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3162 2.0811 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 0.2930 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0816 -2.6449 -2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -1.1380 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 3.3664 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 -0.2198 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0514 -1.5671 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 2.3096 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8677 3.0654 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -1.8614 2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2782 1.3556 3.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -4.2326 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3295 -3.9299 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 -3.8280 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7983 -4.3233 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 -0.6078 -2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9664 -3.3674 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 -5.1100 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 -3.5276 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7464 -2.2402 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 5.0181 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5414 0.3579 -4.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4546 -1.3999 -4.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0181 -0.4429 -3.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8896 -4.4105 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5236 0.6292 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 -4.2907 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -3.0682 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1087 -3.2796 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -3.6139 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9655 -1.7771 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8204 -2.1357 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8488 -0.1196 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8208 -0.6328 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5081 -0.2756 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1669 0.4608 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 5.4237 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8261 5.9758 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7177 -0.9606 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9137 1.5433 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5505 2.2379 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3898 2.5705 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3459 2.0934 -2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5085 2.8268 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9474 5.8466 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 7.7265 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 7.7901 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 20 1 0 0 0 0 3 61 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 25 1 0 0 0 0 5 67 1 0 0 0 0 6 26 1 0 0 0 0 6 70 1 0 0 0 0 7 28 1 0 0 0 0 7 34 1 0 0 0 0 8 31 2 0 0 0 0 9 33 1 0 0 0 0 9 95 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 10 55 1 0 0 0 0 11 21 1 0 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 12 24 1 0 0 0 0 12 35 1 0 0 0 0 12 66 1 0 0 0 0 13 29 1 0 0 0 0 13 77 1 0 0 0 0 13 78 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 89 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 94 1 0 0 0 0 16 42 1 0 0 0 0 16 96 1 0 0 0 0 16 97 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 32 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 32 36 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 42 1 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 38 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 37 76 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 40 43 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 41 44 1 0 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 42 87 1 0 0 0 0 42 88 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 M END > 49835692 > 1.4 > 1 15 7 14 35 20 10 17 24 30 25 11 19 4 13 27 32 9 31 8 18 5 16 33 22 12 34 21 26 6 23 2 28 29 3 > 54 1 -0.56 10 -0.73 11 -0.99 12 -0.9 13 -0.99 14 -0.9 15 -0.9 16 -0.99 17 0.28 18 0.3 19 0.28 2 -0.56 20 0.28 21 0.27 23 0.56 24 0.27 25 0.28 26 0.28 27 0.28 28 0.56 29 0.27 3 -0.68 31 0.57 32 0.14 33 0.34 34 -0.06 35 0.27 36 -0.29 38 0.41 39 0.27 4 -0.56 42 0.27 43 0.27 44 0.27 5 -0.68 55 0.37 58 0.36 59 0.36 6 -0.68 61 0.4 66 0.36 67 0.4 7 -0.36 70 0.4 75 0.15 77 0.36 78 0.36 8 -0.57 89 0.36 9 -0.68 94 0.36 95 0.4 96 0.36 97 0.36 > 17.4 > 30 1 1 acceptor 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 13 cation 1 13 donor 1 14 cation 1 14 donor 1 15 cation 1 15 donor 1 16 cation 1 16 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 6 15 37 40 41 43 44 rings 6 17 18 19 20 21 22 rings 6 4 23 24 25 26 27 rings 6 7 28 29 32 34 36 rings > 44 > 12 > 0 > 0 > 0 > 0 > 1 > 2 > 02F86EAC00000001 > 75.3101 > 152.383 > 10190206 1 18339932493882532827 10483366 6 18337389332162233419 10675989 125 18409163338035653267 10985338 8 17759512670395620785 11578080 2 17896319289175435804 11621639 179 18186514406564550213 12857493 111 18413106139098769057 14068700 675 18202571648374529090 15439362 3 18194118744539910960 16992727 255 18113342985762493959 23559900 14 18340488979414191459 24893992 56 18333450946601038483 25223398 141 17096906015521397581 444735 79 10015575108855671935 508180 173 18187090550467327851 5776283 40 18260551113200651919 > 817.81 19.09 7.96 2.07 35.36 14.25 1.18 -3.54 13.09 -7.53 -2.35 -1.35 -0.22 4.06 > 1673.545 > 464.8 > 2 5 10 $$$$