44493436 -OEChem-04262400443D 82 86 0 1 0 0 0 0 0999 V2000 -0.6221 0.3784 3.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 -0.4022 6.6162 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4369 -1.7240 5.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 -2.6945 -5.3616 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0253 2.9831 -0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 -1.8824 4.9064 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 -0.6287 0.0593 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4195 2.3865 1.5871 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 4.4354 -2.2018 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -1.9803 2.6519 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7372 -0.5157 2.1445 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4704 -2.3245 3.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0214 -0.1141 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 -2.8086 5.8158 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8677 -2.9718 1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 -0.6971 5.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 0.8081 3.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 0.2973 4.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5251 -2.1451 6.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6721 -3.3061 6.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 0.1849 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 -0.6707 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 1.8062 2.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 0.7802 4.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 -0.5815 -2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 2.2745 2.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2526 1.7620 3.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 -1.5310 -1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 -0.3420 -3.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 2.9236 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7276 -2.2409 -3.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8772 -1.0518 -4.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -2.0013 -4.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 3.4468 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 3.4799 -1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 3.9075 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 -1.9839 -6.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 3.9791 -2.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 4.3875 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 -0.7753 -6.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 -2.4763 -7.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 -0.0592 -7.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4968 -1.7603 -8.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 -0.5518 -8.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6661 -2.1249 3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 -0.4173 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 -1.8928 3.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 -3.4069 3.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1805 0.9709 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8669 -0.5200 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 -3.6647 5.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 -4.0006 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 -2.9221 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 -2.8274 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 -2.8660 7.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 -1.2782 7.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -2.5491 7.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5922 -3.6715 6.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 -4.1410 7.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6881 1.1035 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 0.5062 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8461 0.3255 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4217 -1.1271 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 -1.2974 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 0.4024 5.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 3.0713 2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2567 2.1411 4.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 2.2229 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2003 -1.3272 5.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 -1.7094 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 0.3918 -3.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5228 -2.9750 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 -0.8608 -5.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 3.1244 -2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 3.9334 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 4.0238 -3.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 4.7641 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.3793 -5.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 -3.4169 -7.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 0.8794 -7.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1217 -2.1438 -9.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 0.0051 -9.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 69 1 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 30 1 0 0 0 0 8 68 1 0 0 0 0 9 38 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 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 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 65 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 74 1 0 0 0 0 36 39 2 0 0 0 0 36 75 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 44 2 0 0 0 0 42 80 1 0 0 0 0 43 44 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 M END > 44493436 > 1.2 > 1 82 51 57 11 38 54 19 33 22 35 66 81 58 70 32 65 10 44 24 62 36 37 78 9 84 75 63 69 59 40 53 15 77 72 25 55 5 49 76 14 48 60 79 46 6 43 12 13 68 67 73 56 26 42 41 39 45 71 74 17 4 80 83 3 50 85 61 2 30 31 20 86 21 7 23 34 18 27 8 16 29 28 52 64 47 > 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 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 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 > 12 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A6EA7C00000001 > 165.9214 > 65.975 > 10622 236 16102387847992406832 11115154 58 15818092714520188261 11331351 85 14885841080140949319 11578080 2 15248665555564503337 11607047 403 15093569621934518137 11720765 8 15597696763831524996 1200032 147 13128908008239385660 12355185 293 15167876691917952516 13947947 73 14799709540221739534 14068700 675 15673975305598177105 14415361 349 15750826654822895970 14537116 161 15162249378806884748 15183329 4 15813871676390564598 15439362 3 15375053360093262820 18365409 1 15464563321689408453 21033648 29 13343968063016084771 21779490 27 15535490729664653013 23559900 14 15094976992348862111 3388396 114 16675765656018907664 4066623 53 15527887619358496829 513532 50 15024051972512571269 6697151 62 15171826309563205108 6700243 42 16547707851834674976 > 856.23 20.02 5.45 2.67 30.08 6.06 -0.21 -22.05 10.3 0.02 -1.77 -2.07 1.64 -3.92 > 1849.352 > 465.1 > 2 5 10 $$$$