60193917 -OEChem-04252413103D 88 93 0 1 0 0 0 0 0999 V2000 1.9586 -1.0748 -1.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7201 1.4696 2.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 4.6325 1.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 1.8701 0.5575 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 -1.6230 -0.4178 N 0 0 1 0 0 0 0 0 0 0 0 0 4.4643 1.9055 -0.4081 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 0.5797 -1.2269 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6932 -0.8155 -0.7503 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2014 1.7107 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 -1.9091 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 2.3759 1.3509 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0674 0.6182 -2.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 1.0568 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 1.4754 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3624 -0.1866 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6299 -2.2729 -0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8957 -1.3508 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 -0.0845 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 -2.3257 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4883 1.2373 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 3.6388 2.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 1.2951 2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 -2.3166 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 -2.0057 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2107 3.3268 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 -1.4898 2.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4145 -0.9892 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 -3.4214 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4370 1.7022 -1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0256 -1.6504 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8666 -2.5823 3.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3691 -0.5395 -2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 -3.5469 2.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 0.7866 -2.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0660 -2.3679 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 -0.3155 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2949 -1.7503 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4431 0.3019 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4835 -0.4155 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7586 0.2247 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7530 0.1862 -1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9934 0.8803 1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9825 0.8033 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2227 1.4973 1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2173 1.4589 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 0.8114 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 -0.7672 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 1.5280 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 2.6746 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -2.8969 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 -1.9942 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 2.6435 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8161 0.3211 -3.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 1.6298 -3.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 -0.0355 -3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 -2.3430 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 -3.1466 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 4.0360 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 3.4846 2.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 1.0021 3.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 0.4054 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 1.6482 2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 -3.3843 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 -2.2816 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 -1.5989 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5696 -3.0953 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 -1.6387 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 3.4844 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6671 3.7000 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1656 3.8560 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9313 -0.7460 2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4206 -2.0267 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 -4.1922 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4509 2.7323 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 -2.6802 4.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1110 -1.2341 -2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 -4.4002 3.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 1.1156 -3.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 5.4256 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9327 -3.4080 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 0.2549 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0955 -2.3239 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5735 1.3429 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5866 -0.3205 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2290 0.9198 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7570 0.7734 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4058 2.0078 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1745 1.9394 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 79 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 19 1 0 0 0 0 17 26 2 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 30 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 31 1 0 0 0 0 26 71 1 0 0 0 0 27 32 1 0 0 0 0 27 72 1 0 0 0 0 28 33 1 0 0 0 0 28 73 1 0 0 0 0 29 34 1 0 0 0 0 29 74 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 33 2 0 0 0 0 31 75 1 0 0 0 0 32 34 2 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 35 37 1 0 0 0 0 35 80 1 0 0 0 0 36 38 2 0 0 0 0 36 81 1 0 0 0 0 37 39 2 0 0 0 0 37 82 1 0 0 0 0 38 39 1 0 0 0 0 38 83 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 84 1 0 0 0 0 42 44 2 0 0 0 0 42 85 1 0 0 0 0 43 45 2 0 0 0 0 43 86 1 0 0 0 0 44 45 1 0 0 0 0 44 87 1 0 0 0 0 45 88 1 0 0 0 0 M END > 60193917 > 1 > 1 5 25 65 45 28 69 29 42 18 74 41 8 4 13 64 19 24 54 22 62 71 3 36 7 17 51 48 76 34 67 44 14 75 9 58 49 23 46 16 78 80 11 32 56 68 31 47 57 37 21 77 55 63 6 53 72 35 50 39 79 30 26 52 61 43 2 60 15 40 59 12 10 27 66 38 70 73 33 20 > 57 1 -0.56 10 0.27 11 0.3 13 -0.24 14 0.71 15 -0.05 16 0.42 17 0.05 19 -0.14 2 -0.57 20 -0.15 21 0.28 23 0.41 24 0.27 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.66 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 5 -0.81 6 0.05 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.4 8 0.28 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 0.3 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 5 6 13 15 18 20 rings 6 17 19 26 28 31 33 rings 6 18 20 27 29 32 34 rings 6 30 35 36 37 38 39 rings 6 40 41 42 43 44 45 rings > 45 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C7D00000001 > 145.8718 > 55.913 > 10190108 129 17967534575396302988 10816530 90 18343018891276920767 11115154 58 18130798884274015856 11181472 205 18262801762111048245 11456790 92 18337669716728369699 11828532 37 13901617602130193983 12013929 112 17417542336596437231 13811026 1 17846499253263597449 14117953 113 17561089094108545151 14400156 260 18412542124520310536 14537116 161 18272930522638088895 15183329 4 18060137640185837001 15320295 40 14045746997667759443 15392192 104 17676210199964278555 15439362 3 17829337126912141380 15461852 350 17917428766353475367 1577012 14 18334572448213164359 21133410 62 18115318889440525579 21792938 131 18200036132455931574 24893992 56 18131068269381505359 3986486 107 18271254914752842814 4093350 32 16877941633187236155 4144715 1 18052536870510796507 6081469 158 14764630794236788391 6086070 43 17988079010786717595 > 893.53 25.73 3.99 2.57 69.21 0.55 -0.99 7.27 6.98 -4.1 -2.55 -3.65 -0.04 -3.21 > 1948.516 > 486.5 > 2 5 10 $$$$