72675435 -OEChem-04252413383D 72 77 0 1 0 0 0 0 0999 V2000 -4.5416 -1.0237 2.5393 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1758 1.7775 -1.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 -5.7866 -1.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6526 1.6051 0.8606 N 0 0 2 0 0 0 0 0 0 0 0 0 1.7001 1.2615 -0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -2.1068 0.3554 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9619 1.1934 0.4564 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 0.8305 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 1.7637 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 0.8778 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 1.4083 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 -0.5988 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 0.2268 1.0406 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1705 -0.7934 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 2.0986 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3269 2.3518 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2409 -1.8188 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 -2.7560 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5851 0.0129 2.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9406 3.4031 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5849 2.9394 -2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 1.4390 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2176 3.8258 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9931 3.5162 -2.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0504 -2.2458 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7431 -2.7389 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -4.0939 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 -3.5811 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 -4.4900 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.2782 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2029 0.9903 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9134 1.6499 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 -6.6691 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5873 1.0740 1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2975 1.7337 -1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1345 1.4458 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 1.5643 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9446 2.8139 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 1.6571 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 -0.0683 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 2.4529 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 0.8062 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 0.0838 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3166 3.0463 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 1.4070 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9208 1.4334 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0658 0.9103 2.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7382 -0.2527 3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2754 4.2689 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 3.0169 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5053 2.1903 -2.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 3.7432 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0745 3.2529 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4348 4.8858 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1056 4.4078 -2.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7315 2.7811 -2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8903 -1.5585 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 -3.2651 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 -3.4454 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5291 -1.9996 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 -4.7632 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 -3.9044 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6459 0.9199 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7969 -1.1485 3.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7894 0.6994 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3339 1.8887 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 -7.6550 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 -6.3680 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 -6.7844 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2390 0.8498 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7251 2.0231 -2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2123 1.5110 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 64 1 0 0 0 0 2 22 2 0 0 0 0 3 29 1 0 0 0 0 3 33 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 26 1 0 0 0 0 7 22 1 0 0 0 0 7 30 1 0 0 0 0 7 63 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 27 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 28 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 29 2 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 65 1 0 0 0 0 32 35 2 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 72675435 > 1 > 1 31 39 46 44 16 14 12 38 27 17 24 53 40 45 25 43 52 18 6 19 4 29 26 15 37 36 34 41 2 50 51 20 13 28 48 33 23 5 10 42 9 22 35 47 30 3 32 8 21 7 49 11 > 40 1 -0.68 10 0.22 11 0.22 12 -0.16 13 0.45 14 -0.33 15 0.27 18 -0.15 19 0.28 2 -0.57 22 0.69 25 -0.15 26 0.26 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.12 31 -0.15 32 -0.15 33 0.28 34 -0.15 35 -0.15 36 -0.15 4 -0.81 5 -0.51 57 0.15 6 0.05 61 0.15 62 0.15 63 0.37 64 0.4 65 0.15 66 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 8 0.16 9 0.27 > 9.2 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 4 5 8 10 11 rings 5 16 20 21 23 24 rings 5 6 12 14 17 18 rings 6 17 18 25 27 28 29 rings 6 30 31 32 34 35 36 rings 6 4 8 9 12 13 14 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454F06B00000001 > 106.0171 > 66.152 > 10290309 65 18341624689528166670 10305334 12 17313101930033924449 105312 117 18335419054084479229 10675989 125 18050852108953113016 10940486 97 18263647445340517460 11297750 10 17769086088263039297 11578080 2 18261680255649528047 12422481 6 17968098586538942220 12522641 33 18335975360615147717 12597179 24 18262515888687023229 12988421 55 18271542926210984753 13540713 4 18045240266762209571 13911987 19 18341609287611913201 14866123 147 17984151627650431546 15230672 131 18411140213452569534 15324884 4 17608398765181954089 15361156 5 17901113233330302056 15439362 3 18122059793783479933 20511986 3 18041268946896371144 20554085 129 18057866001322762528 20609170 92 18409168788248990127 20771845 165 18116713997913201293 22182313 1 18044678429163372953 23569943 247 13756421457429878964 25019877 29 18335136454142913869 25223398 141 18335420226515735009 3103668 31 18195517323958800423 3383291 50 17984994936052681226 4017518 198 18340486673919106622 4394409 98 18410292493417839028 4403749 210 18337947995754098096 4409770 3 18338792446195252647 44802255 64 18408611374571892092 4516262 110 18195520395151216749 45266715 3 18201158729062619876 46194498 28 17829876648013739013 504843 32 18334853930877365379 5080951 261 17702939369661533007 5085150 59 18411127044000911738 5265222 85 18265342883812273876 5372103 7 17169528737642129645 57527295 17 17773864321765517601 6669772 16 18268146466299927341 6691757 9 18272651277477437712 6898599 12 18336827619286084940 9961470 85 18342454808476104238 > 703.33 16.19 7.35 1.74 29.61 14.91 -0.37 -24.58 1.08 -7.2 4.49 -1.65 -0.63 2.55 > 1534.418 > 384.5 > 2 5 10 $$$$