69444136 -OEChem-05082406113D 76 80 0 1 0 0 0 0 0999 V2000 5.4151 -1.9200 -2.8934 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 -1.8673 -1.6871 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4955 -0.0162 -2.3851 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 -0.8852 1.1047 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 1.2227 1.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 -0.7209 1.5556 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 3.2640 0.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9663 -0.4700 1.6432 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9301 -2.1130 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1141 -2.9550 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1555 -2.8910 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0601 -1.6673 1.5867 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9757 -3.4576 -1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0136 -3.3938 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1972 -4.2227 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8657 -0.8358 2.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 -0.8616 2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -0.0642 1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 1.9006 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -0.0143 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4569 1.3408 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8245 -0.6096 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 2.0698 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 4.0220 1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9426 0.1085 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9854 4.4867 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 1.4497 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 3.3467 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 -0.5452 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 2.5805 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6484 -1.1837 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 3.0639 -2.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0507 1.5315 -1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2779 2.8642 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 2.0149 -3.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9028 -1.7838 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4233 1.2487 -2.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8079 -1.2442 -1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1799 -1.0648 1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6894 -1.7277 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 -1.2256 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 -2.3730 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6694 -3.8153 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8385 -3.7438 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7986 -2.2626 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6984 -2.5681 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3772 -4.1044 -2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3020 -2.6052 -2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4586 -2.5382 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8425 -3.9960 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8262 -4.5092 -2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8726 -5.1515 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3906 -0.0117 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 -0.3991 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6078 -1.4457 3.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 0.0649 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 -1.8846 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1757 -0.4146 3.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 3.6397 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 -1.6605 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 3.1203 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 4.9140 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 3.4943 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3911 5.1587 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8115 5.1096 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6774 2.0243 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 3.6495 -2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9005 0.9296 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 2.5219 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5158 3.9253 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2367 2.3352 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 1.7940 -3.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2866 -2.2994 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 0.4317 -3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7540 -0.9927 2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6703 -2.1882 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 56 1 0 0 0 0 5 18 1 0 0 0 0 5 19 2 0 0 0 0 6 18 2 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 7 59 1 0 0 0 0 8 29 1 0 0 0 0 8 39 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 41 1 0 0 0 0 10 13 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 16 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 25 2 0 0 0 0 22 60 1 0 0 0 0 23 27 2 0 0 0 0 23 61 1 0 0 0 0 24 26 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 29 31 2 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 36 1 0 0 0 0 31 38 1 0 0 0 0 32 35 1 0 0 0 0 32 67 1 0 0 0 0 33 37 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 37 2 0 0 0 0 35 72 1 0 0 0 0 36 40 2 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 39 40 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 M END > 69444136 > 1.4 > 1 88 130 93 97 21 110 67 101 85 107 62 126 4 52 99 98 30 55 119 46 83 105 78 60 48 45 90 15 125 34 39 47 87 76 32 20 14 74 94 50 115 2 124 24 75 12 26 35 116 89 84 96 128 25 6 42 112 91 5 18 29 65 44 58 28 10 114 77 54 36 38 104 103 118 117 102 122 51 40 64 3 13 68 56 9 113 82 108 17 129 43 23 106 19 81 111 123 7 27 95 57 71 73 31 66 61 69 80 86 8 132 72 41 11 79 120 131 100 70 33 59 92 37 127 109 22 16 121 49 53 63 > 43 1 -0.34 12 0.27 17 0.41 18 0.48 19 0.41 2 -0.34 20 0.31 22 -0.15 23 -0.15 24 0.37 26 0.14 27 -0.15 28 -0.14 29 0.31 3 -0.34 30 -0.14 31 -0.14 32 -0.15 33 -0.15 34 0.14 35 -0.15 36 -0.15 37 -0.15 38 1.16 39 0.16 4 -0.9 40 -0.15 5 -0.62 56 0.36 59 0.4 6 -0.62 60 0.15 61 0.15 66 0.15 67 0.15 68 0.15 7 -0.87 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.62 > 11.2 > 11 1 4 cation 1 4 donor 1 7 donor 1 8 acceptor 3 5 6 18 cation 3 5 7 19 cation 6 20 21 22 23 25 27 rings 6 28 30 32 33 35 37 rings 6 5 6 18 19 20 21 rings 6 8 29 31 36 39 40 rings 6 9 10 11 13 14 15 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 27 > 0423A22800000001 > 105.5266 > 55.999 > 11331351 85 18200048321303670369 11477941 20 16877949316936821292 11513181 2 18049725423831906109 12422481 6 14907637665648562149 131258 38 16411526799725860799 13690498 29 18334292072003964271 13782708 43 18408603694806571274 14556957 393 17385446522751006303 15183329 4 16226049973104799762 21641784 216 17530971301818418845 21792965 158 15721936174827065878 21792965 68 11241974785514557078 23536364 44 18261101972473118385 4066623 53 18114460183790885364 42767 28 15068612842529727855 5080951 261 18337943498316268761 513202 73 18410855490773532495 7237137 82 17968106291272733192 > 776.45 18.61 5.49 2.62 19.68 2.39 -1.34 -23.12 -2.38 -10.78 -1.68 -0.67 -0.18 1.33 > 1682.163 > 426.9 > 2 5 10 $$$$