10312254 -OEChem-03282403593D 81 87 0 0 0 0 0 0 0999 V2000 -5.4666 -1.0884 2.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9217 -4.1770 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0026 -1.5535 -1.3123 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7513 -0.7466 0.4837 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7721 -0.5636 2.4988 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0634 -0.0644 -0.6445 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 2.5201 0.3658 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1196 -2.3793 1.4694 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7599 -0.9476 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1893 -2.3650 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6344 0.0795 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0642 -2.5505 -1.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 -0.1869 -1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 -1.7755 -2.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0988 -0.4335 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5171 -0.8347 1.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7198 -0.3227 1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -1.1249 -1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7969 -0.2446 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0570 -0.0205 1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2192 -1.2501 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 -0.3969 -2.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1571 0.0632 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7801 0.1740 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -0.6470 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 0.2060 -2.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 0.0810 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 0.7064 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0366 1.9803 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 0.4568 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 1.7656 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8905 2.8466 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 -0.2961 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6399 0.2212 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8735 -0.6073 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5475 2.2730 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7101 1.5113 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 2.8385 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 3.6919 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1721 -1.4447 1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 3.6752 1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 4.5289 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3231 4.5205 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0832 -3.6729 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8864 -4.4454 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2266 -0.8153 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9846 -3.0951 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7984 -2.5955 0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1935 0.0684 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 1.0902 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4734 -2.4910 -2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6566 -3.5607 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7344 0.5511 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -0.0122 -2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 -2.8484 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 -1.4465 -3.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9593 -0.5454 3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3369 -0.3252 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5340 0.0643 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7989 -1.8225 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 -0.2917 -3.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7460 0.2201 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8390 0.4146 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 -0.7564 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9163 0.7697 -3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 -1.3081 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7886 -1.2665 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7340 0.0419 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 3.2836 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6577 1.9370 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2883 -0.8000 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1089 -1.9943 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4363 2.1858 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 3.7108 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 3.6684 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 5.1868 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3701 -2.0679 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 5.1718 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0198 -4.6973 2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7816 -5.3662 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 -3.8504 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 44 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 57 1 0 0 0 0 6 28 2 0 0 0 0 6 30 1 0 0 0 0 7 29 2 0 0 0 0 7 31 1 0 0 0 0 8 40 1 0 0 0 0 8 44 1 0 0 0 0 8 77 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 13 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 18 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 58 1 0 0 0 0 20 24 1 0 0 0 0 20 59 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 22 26 2 0 0 0 0 22 61 1 0 0 0 0 23 24 2 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 25 27 2 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 36 1 0 0 0 0 32 38 2 0 0 0 0 32 39 1 0 0 0 0 33 34 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 35 40 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 37 2 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 38 41 1 0 0 0 0 38 73 1 0 0 0 0 39 42 2 0 0 0 0 39 74 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 43 2 0 0 0 0 41 75 1 0 0 0 0 42 43 1 0 0 0 0 42 76 1 0 0 0 0 43 78 1 0 0 0 0 44 45 1 0 0 0 0 45 79 1 0 0 0 0 45 80 1 0 0 0 0 45 81 1 0 0 0 0 M END > 10312254 > 1.2 > 1 121 47 110 66 35 154 102 150 139 169 53 165 171 125 71 129 168 160 120 93 113 104 144 23 157 74 16 167 138 51 57 39 8 151 132 91 87 155 126 13 124 68 100 50 98 45 161 25 136 130 145 170 84 83 22 58 54 143 44 43 127 131 86 108 75 111 137 95 89 31 148 62 49 147 63 156 164 60 152 142 79 134 4 122 153 9 32 96 103 67 38 76 94 133 85 141 18 118 37 10 40 106 20 109 28 163 2 59 116 158 149 6 77 36 114 73 26 135 101 159 166 97 88 162 119 92 30 14 146 24 90 99 21 128 33 112 27 5 7 52 81 41 117 3 19 140 123 105 69 42 48 107 115 11 70 15 61 64 56 12 82 29 80 46 65 72 55 17 78 34 > 59 1 -0.57 12 0.27 13 0.27 14 0.41 15 0.12 16 0.69 17 0.12 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 28 0.31 29 0.31 3 -0.81 30 0.31 31 0.31 33 -0.15 34 -0.14 35 0.14 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.48 40 0.3 41 -0.15 42 -0.15 43 -0.15 44 0.57 45 0.06 5 -0.55 57 0.37 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 69 0.15 7 -0.62 70 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.37 78 0.15 8 -0.73 9 0.3 > 10.2 > 14 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 5 4 5 15 16 17 rings 6 15 17 19 20 23 24 rings 6 18 21 22 25 26 27 rings 6 3 9 10 11 12 13 rings 6 30 31 33 34 36 37 rings 6 32 38 39 41 42 43 rings 6 6 7 28 29 30 31 rings > 45 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 009D5A3E00000001 > 135.0066 > 71.193 > 10190108 129 18411135836463864760 10533779 47 18187368718203565707 11456790 92 18341336665031583505 131240 100 12031777090153285663 13560911 23 18056188305577013775 13811026 1 18412546496412090509 15773879 343 15285357301806858034 16628084 112 18410004409071177838 16758388 162 18131346423277741480 19301679 30 18341329986595243918 20105231 36 15864065477120156738 20982279 24 18041853813719738066 24771293 8 17275117124385196321 24893992 56 18340490075649041287 25269216 80 15357972322871398502 306946 40 13398625053038414850 44344687 77 18260825952728022282 45377200 153 15792018899910493114 4756326 101 13973965389374606850 5776283 40 10881692316222631428 6057620 51 7997698605640175015 6058803 2 17554035928795448876 > 884.45 35.56 4.81 2.02 35.34 2.16 0.08 -23.48 -17.94 -11.33 -1.2 2.68 -0.82 -2.61 > 1959.386 > 469.6 > 2 5 10 $$$$