44201736 -OEChem-04262421293D 82 85 0 1 0 0 0 0 0999 V2000 -4.8829 5.9740 -2.6025 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 -1.0942 0.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -0.3263 -1.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6034 -0.9415 2.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2496 -0.9440 1.4492 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9881 -2.2025 -4.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0547 -2.3385 0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 -0.9747 -0.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 1.0396 1.1010 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6884 -0.7005 0.4645 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0575 1.9392 2.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 0.7015 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7517 1.3079 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 -0.7654 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 1.7237 2.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4714 -2.5165 0.4884 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4162 -1.0799 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2432 -0.4362 1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 -2.8799 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 0.7715 2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 1.7125 2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 -0.9022 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 2.5537 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7299 -3.2702 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 -1.1072 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 -0.9229 -2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0635 3.7869 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5432 2.4759 -1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6276 -2.7198 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 -4.5151 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 0.2275 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0988 -2.3089 -2.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0965 4.9423 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5761 3.6311 -2.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7878 -3.4143 -1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1521 -5.2096 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8528 4.8642 -1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0422 0.8852 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 0.8099 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0500 -4.6592 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6189 2.1252 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7137 2.0499 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4546 2.7076 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.2550 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 -1.4244 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 2.9896 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 1.8127 3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 1.4542 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 0.9623 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4881 1.3805 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0955 0.4648 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 0.1414 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7441 -1.6280 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7274 0.7938 3.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 2.5328 3.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 -2.7446 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 -2.4872 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 -3.9653 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 -0.0074 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 2.5051 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 -2.9048 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3054 -1.6898 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6272 -1.6927 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1473 -0.4415 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 -0.2857 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2666 3.8624 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3240 1.5212 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 -1.7599 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2993 -4.9543 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2118 -2.8249 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 -2.9297 -2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3139 5.9022 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3855 3.5710 -3.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4851 -2.9876 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3561 -6.1791 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1889 0.4410 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5674 0.3087 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9528 -5.2004 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1978 2.6362 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5868 2.5030 2.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 -3.1063 -4.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9041 3.6728 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 22 2 0 0 0 0 6 32 1 0 0 0 0 6 81 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 61 1 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 45 1 0 0 0 0 11 15 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 20 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 23 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 22 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 21 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 16 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 2 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 32 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 66 1 0 0 0 0 28 34 2 0 0 0 0 28 67 1 0 0 0 0 29 35 1 0 0 0 0 29 68 1 0 0 0 0 30 36 2 0 0 0 0 30 69 1 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 37 2 0 0 0 0 33 72 1 0 0 0 0 34 37 1 0 0 0 0 34 73 1 0 0 0 0 35 40 2 0 0 0 0 35 74 1 0 0 0 0 36 40 1 0 0 0 0 36 75 1 0 0 0 0 38 41 1 0 0 0 0 38 76 1 0 0 0 0 39 42 2 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 43 1 0 0 0 0 42 80 1 0 0 0 0 43 82 1 0 0 0 0 M END > 44201736 > 1.4 > 1 73 112 133 120 51 24 57 132 136 29 78 117 89 137 147 17 42 154 163 134 102 52 128 169 55 135 118 9 87 113 32 5 114 103 13 79 80 124 34 159 62 83 76 145 144 35 149 43 106 49 148 8 143 139 7 46 54 150 85 146 111 22 25 108 23 39 123 75 12 158 50 68 156 130 20 94 72 138 105 84 157 30 48 19 110 153 64 168 141 77 93 82 18 115 70 99 88 92 47 107 44 86 104 37 152 26 162 65 116 109 59 122 41 38 155 53 21 131 160 95 164 127 91 11 151 166 140 10 129 56 161 69 31 71 63 100 165 170 97 90 14 96 16 98 125 27 67 119 142 40 101 61 74 45 121 28 81 126 15 3 167 6 4 66 33 58 2 60 36 > 60 1 -0.19 10 0.06 12 0.14 13 0.14 14 0.06 15 0.14 16 0.42 17 0.57 18 0.66 19 0.3 2 -0.43 20 -0.29 21 -0.29 22 0.57 23 -0.14 24 -0.14 25 0.44 26 0.3 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 0.28 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.19 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.57 59 0.15 6 -0.68 60 0.15 61 0.37 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.73 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.4 82 0.15 9 0.06 > 11.8 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 6 23 27 28 33 34 37 rings 6 24 29 30 35 36 40 rings 6 31 38 39 41 42 43 rings > 43 > 3 > 0 > 1 > 0 > 0 > 1 > 6 > 02A2770800000001 > 96.2215 > 45.673 > 11007060 377 18334860575624679498 11297750 10 18127964407732071457 13690498 29 18270395117887162603 14118638 360 18130231553390850458 14512766 119 18412550877389430748 15336146 87 18268145543072291056 15361156 5 16845299293353887593 354706 132 18334585663769030938 44249763 50 18333732386426446844 6677587 24 16741670155981769101 6698420 124 17771928042774719433 > 838.34 23.64 7.4 2.7 53.17 2.54 -1.03 7.55 -4.81 -21.76 -4.09 0.43 1.47 6.06 > 1766.051 > 468 > 2 5 10 $$$$