123865 -OEChem-04262423053D 74 76 0 1 0 0 0 0 0999 V2000 1.6389 -0.5196 0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2098 -0.6997 0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7079 0.2686 1.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -3.4402 1.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0862 -0.0158 1.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0065 1.8243 -0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2863 1.5096 0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 3.8157 0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8746 2.9455 -1.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0638 1.4658 -1.4611 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 -4.1348 -0.4982 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 -4.3243 -0.4846 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1098 0.1606 -1.6314 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 1.6372 1.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5828 -1.9097 0.5184 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9778 -2.0718 0.5273 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3167 -2.1623 1.3540 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6438 -2.7330 -0.7825 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9436 -2.8970 -0.7732 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3346 -2.6070 -1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2904 0.2264 1.2166 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6046 -0.4106 0.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3047 1.1635 -0.9162 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8356 0.7003 -0.8860 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7354 1.6541 1.2895 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8610 1.3919 0.5174 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1018 2.4460 0.0296 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1016 0.9120 -0.1912 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6110 2.3644 -0.2258 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4947 0.2161 1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 0.8197 -0.2729 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3475 2.7090 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0989 -0.6230 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9605 0.3182 -3.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4742 -2.1750 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7936 -2.4369 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2455 -1.4239 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 -2.3358 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7893 -2.6114 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -3.2529 -2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 -1.5819 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1271 -0.2385 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 -1.2989 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3907 2.1229 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 0.3478 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 2.1603 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 2.0884 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 0.3686 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 2.9650 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0236 -0.7013 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8013 0.4247 2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.2011 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 -4.6521 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 -4.4909 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 -4.8506 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2117 -3.4363 2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0751 1.3350 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 2.6961 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8616 2.9255 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5656 3.5527 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0931 0.2906 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 1.1617 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 2.5918 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1404 2.4848 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6259 1.5872 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2261 4.1486 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 2.4030 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8252 -1.1489 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6830 -1.1700 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1886 -0.6654 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6048 -0.4091 -3.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2702 1.3135 -3.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9416 0.1249 -3.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0346 1.4143 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 17 1 0 0 0 0 4 56 1 0 0 0 0 5 22 1 0 0 0 0 5 30 1 0 0 0 0 6 24 1 0 0 0 0 6 64 1 0 0 0 0 7 26 1 0 0 0 0 7 65 1 0 0 0 0 8 27 1 0 0 0 0 8 66 1 0 0 0 0 9 29 1 0 0 0 0 9 67 1 0 0 0 0 10 31 1 0 0 0 0 10 74 1 0 0 0 0 11 18 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 19 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 23 1 0 0 0 0 13 34 1 0 0 0 0 13 61 1 0 0 0 0 14 25 1 0 0 0 0 14 62 1 0 0 0 0 14 63 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 30 1 0 0 0 0 26 32 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 M END > 123865 > 1 > 1 66 114 21 63 55 103 43 68 23 97 13 71 122 92 118 53 76 74 42 98 111 26 121 108 18 96 57 107 25 58 50 100 22 27 119 83 24 81 2 120 124 102 64 54 45 75 15 106 115 29 5 113 60 82 10 65 9 79 123 38 125 61 94 88 70 46 87 69 80 91 7 30 20 51 28 11 84 12 36 67 101 4 59 62 34 78 90 8 93 44 86 112 17 31 16 117 105 48 85 41 104 32 35 77 19 37 47 110 52 109 49 40 72 116 73 56 89 6 33 99 14 39 95 3 > 44 1 -0.56 10 -0.68 11 -0.99 12 -0.99 13 -0.9 14 -0.99 15 0.28 16 0.28 17 0.28 18 0.27 19 0.27 2 -0.56 21 0.56 22 0.56 23 0.27 24 0.28 25 0.27 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 34 0.27 4 -0.68 5 -0.56 52 0.36 53 0.36 54 0.36 55 0.36 56 0.4 6 -0.68 61 0.36 62 0.36 63 0.36 64 0.4 65 0.4 66 0.4 67 0.4 7 -0.68 74 0.4 8 -0.68 9 -0.68 > 9.6 > 27 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 13 cation 1 13 donor 1 14 cation 1 14 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 15 16 17 18 19 20 rings 6 3 21 25 27 28 29 rings 6 5 22 23 24 26 30 rings > 34 > 15 > 0 > 0 > 0 > 0 > 1 > 1 > 0001E3D900000001 > 87.8759 > 137.168 > 10483366 6 18197514939302479006 107951 10 18040722514864723106 11513181 2 17986673666736757463 11578080 2 17314497138087043237 11763715 3 17183359846136324910 12788726 201 17472119048398515923 13583140 156 17750502993572075051 13944108 23 18121218675772905041 14251751 93 18266176321645967290 14747281 78 17607231075143368149 14790565 3 18411991234550706656 15183329 4 18408605860029205484 20775438 99 16765030791703820661 21033648 144 18187635968391282989 22393880 68 17274528876362290561 22907989 373 17906727360490695999 238 59 18266156414715078421 2838139 119 18272086089328953706 3298306 158 18408885131144049428 340366 18 18262522610521974708 3411729 13 18337398119490689209 3459 83 18059582347737409934 350125 39 18196378236624634194 38695281 34 18343026566420492790 4058900 60 18262247607665022153 469060 322 12902943366573702816 474 4 18341046329347359043 5265222 85 18122083137336682148 > 621.09 12.27 4.66 1.79 1.08 3.23 -0.64 -9.38 -3.72 -2.19 -0.14 1.72 0.11 -1.01 > 1276.416 > 352.4 > 2 5 10 $$$$