51430267 -OEChem-05062401433D 57 60 0 1 0 0 0 0 0999 V2000 1.4610 0.2714 -1.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 0.3688 1.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 -2.5588 -0.1763 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 0.9941 -1.1463 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 0.0771 0.4063 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 -1.5213 -1.2074 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5076 -2.2620 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 -3.8806 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 -3.3117 1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 -4.9832 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 -4.7166 1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8308 -0.1579 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 -1.9069 -2.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 2.0425 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 1.0941 -2.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 1.4443 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 1.3295 -1.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5834 3.4206 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 2.2537 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 4.2110 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0593 3.6401 1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 0.3455 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9926 0.3936 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 0.3730 -1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3038 0.4691 1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 0.4484 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3673 0.4965 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 1.6258 2.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 -1.4957 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6784 -1.2957 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 -2.2254 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 -3.9159 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 -4.1513 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 -3.0949 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 -3.2586 2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 -5.0493 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 -5.9522 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4588 -5.4591 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -4.8209 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4684 -2.2133 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -2.6971 -2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6876 -1.0496 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5028 0.1942 -2.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 1.9254 -2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6424 1.3786 -2.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 2.2826 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 3.8677 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 1.8195 2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 5.2904 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 4.2806 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 0.3182 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 0.5063 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9478 0.4655 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 0.5542 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 2.1942 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 2.2048 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 1.4365 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 12 2 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 2 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 51430267 > 1 > 2 93 16 119 121 49 104 139 9 113 75 90 66 37 134 63 32 125 42 107 70 129 106 40 122 20 87 80 131 36 137 68 133 44 25 124 72 57 23 50 101 132 86 108 79 123 105 126 82 13 96 138 51 88 81 102 143 71 77 34 116 35 117 55 109 6 22 18 4 28 112 46 135 17 84 103 118 62 141 100 58 39 27 10 26 41 128 115 8 48 140 142 24 7 99 56 43 94 1 67 130 120 61 19 85 69 64 89 3 73 83 92 97 11 45 5 53 14 38 47 52 111 12 54 33 136 110 76 78 95 74 127 21 30 98 65 15 60 59 31 114 29 91 > 32 1 -0.36 12 0.01 14 -0.15 15 0.26 16 0.23 17 0.28 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.81 4 0.05 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.45 7 0.27 8 0.27 > 8.2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 3 4 5 12 cation 5 4 5 12 14 16 rings 6 14 16 18 19 20 21 rings 6 22 23 24 25 26 27 rings 6 3 7 8 9 10 11 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0310C37B00000002 > 69.1846 > 40.71 > 10366900 7 18059001908534481444 107951 10 18129669590736016812 1100329 8 18120662585308834923 11244481 83 17250631867279267809 11552529 35 18265047106467386254 11607047 403 18119271484198473441 12422481 6 17107599689725599642 12539773 59 17752173194071981593 12788726 201 18119268378182893103 13149001 5 17543315682246615535 133893 2 17542482965212118517 14363568 33 17471856896775575482 14856354 85 16661514838930015488 15463212 79 18338228272234337024 20600515 1 17686297208908389268 20775438 99 15813667532781455370 21120745 212 17977406128245656092 21860390 5 10439292744545939987 23419403 2 12388081597934024165 3418910 222 16027626276212721030 35225 105 18410564081183824297 5265222 85 18048625654527367470 81228 2 18270956968270654653 > 549.55 7.1 6.25 2.2 11.66 7.1 0.22 -5.54 -0.6 -7.21 -2.4 -0.04 0.1 -1.34 > 1176.02 > 304.9 > 2 5 10 $$$$