70133272 -OEChem-04232418543D 61 65 0 0 0 0 0 0 0999 V2000 -3.4640 -3.0065 -0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 -2.0095 -0.9409 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 1.4504 0.3154 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 2.9438 -0.3576 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 2.1893 -0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0966 0.5944 0.3338 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 3.5447 1.6257 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 2.7604 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9414 1.5398 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 3.6483 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6573 -0.7731 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 0.3551 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 -3.2140 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8915 -2.0084 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1275 1.5961 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 0.7633 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8436 -0.7168 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -3.3834 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5787 0.4678 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 2.1584 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 0.2381 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 2.8902 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 -0.8104 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 1.3199 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 0.5622 -1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 -0.5363 -1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 2.7872 1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 -2.8275 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -4.0968 1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 -0.2108 -2.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0410 -0.7512 -2.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 3.4723 2.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 -2.9848 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1111 -4.2542 2.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 -3.6979 2.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 2.4455 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 3.3486 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 3.9529 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3078 4.5766 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2964 0.3086 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 -3.2033 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 -4.0812 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 2.5137 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 2.4408 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2048 -1.5880 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5017 0.5120 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 -0.3395 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -0.1016 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 -1.0853 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4394 1.7501 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 0.9813 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -0.9605 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8481 2.7888 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -2.2714 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5651 -4.5401 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 -0.3906 -3.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 -1.3473 -3.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8258 3.9980 3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 -2.5511 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 -4.8103 3.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -3.8202 3.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 4 44 1 0 0 0 0 5 20 2 0 0 0 0 5 22 1 0 0 0 0 6 21 1 0 0 0 0 6 24 2 0 0 0 0 7 22 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 19 2 0 0 0 0 15 43 1 0 0 0 0 16 21 1 0 0 0 0 16 25 2 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 19 46 1 0 0 0 0 20 27 1 0 0 0 0 21 26 2 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 30 1 0 0 0 0 25 51 1 0 0 0 0 26 31 1 0 0 0 0 26 52 1 0 0 0 0 27 32 2 0 0 0 0 27 53 1 0 0 0 0 28 33 1 0 0 0 0 28 54 1 0 0 0 0 29 34 2 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 35 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 70133272 > 1.6 > 2 15 69 76 3 48 65 105 57 99 22 75 27 110 55 112 62 66 1 61 84 90 92 100 91 83 21 10 95 102 11 20 89 56 113 101 74 30 72 80 59 58 81 88 31 70 86 111 96 41 109 9 108 103 93 54 85 82 16 98 71 63 52 17 67 44 36 34 94 47 46 78 60 5 18 37 45 106 40 68 8 14 4 26 104 25 77 79 32 97 49 42 24 7 35 19 12 87 38 13 33 64 53 39 23 6 50 29 51 73 43 28 107 > 52 1 -0.57 10 0.37 11 0.09 12 -0.15 13 0.44 14 0.54 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.66 20 0.29 21 0.23 22 0.72 23 0.3 24 0.04 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.33 30 -0.15 31 -0.15 32 0.16 33 -0.15 34 -0.15 35 -0.15 4 -0.87 40 0.15 43 0.15 44 0.4 45 0.15 46 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 7 -0.62 8 0.14 9 -0.14 > 9 > 9 1 1 acceptor 1 4 donor 3 3 6 24 cation 4 4 5 7 22 cation 5 3 6 16 21 24 rings 6 16 21 25 26 30 31 rings 6 18 28 29 33 34 35 rings 6 5 7 20 22 27 32 rings 6 9 11 12 15 17 19 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042E261800000002 > 105.6799 > 45.78 > 10305334 12 17764824303905188474 108634 29 18272658952235933460 11828532 37 18049156963135374303 12156800 1 16843037490571659458 12202916 173 16901271337499386267 13402501 40 18060136548310030861 14251757 17 17917720101445884150 14725015 67 18048589610813866971 15264996 154 18045498617224652755 15297060 5 16043656081585834058 15351339 4 18339073787795784323 161222 619 16392118374732919871 17138139 8 18340494348619151038 17627616 140 18192992617395511683 19311894 1 18129676213554585471 19319366 153 18260548879248511027 20764821 26 18191863642017700825 24941158 1 15720532927581240842 354706 35 17619050077374389333 437795 70 18059028206587580142 45266715 3 17980724390208946349 463206 1 18338798901177508745 474144 1 17902515887095185835 508706 21 18343308050335519029 513532 50 17774702230185009395 5309563 4 15307865825514704627 550186 7 17041462385845639840 86090 222 18338518655183728993 > 684.53 9.76 6.21 2.66 3.62 3.17 -0.12 -3.43 -5.5 1.12 5.53 -3.03 1.02 -0.51 > 1506.62 > 368.1 > 2 5 10 $$$$