60184319 -OEChem-04252421353D 70 75 0 1 0 0 0 0 0999 V2000 5.5481 -1.9747 -2.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 -1.3137 1.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 5.5722 0.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7725 -0.0600 -0.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1778 -2.3784 -0.5816 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.0688 -1.1991 0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 1.3396 -0.3491 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 -0.7650 -0.5277 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 -1.1683 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 -2.3202 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 -1.0189 -1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1411 -1.5188 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 0.1431 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5903 -3.3348 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 -1.1335 -0.8340 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2417 -2.7918 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1296 0.0791 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -3.8352 2.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4786 -2.5569 2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3976 1.4762 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 2.2117 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4372 -1.1104 -2.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3759 -1.1069 0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1929 2.1536 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 1.7285 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 3.5867 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 3.5283 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 4.2324 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6634 -0.5857 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3958 -0.2408 -1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3118 -0.7542 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6787 6.2370 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7766 -0.0640 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6926 -0.5773 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4249 -0.2322 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3709 -0.2476 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -3.2877 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -2.2139 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6233 -0.0508 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 -1.8167 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 -2.5658 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 -0.8722 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0443 -3.9077 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8373 -1.1331 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 -1.9877 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5346 -3.6157 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0484 -3.7652 3.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4850 -4.7011 2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -2.5642 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 -1.6301 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7726 -0.1102 -2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 -1.4190 -3.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 1.6294 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 2.1609 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 0.8704 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 2.4643 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5901 4.0856 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 4.0450 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 -0.6262 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8577 -1.9439 -3.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9029 -0.1067 -2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8150 -1.0206 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 5.8620 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1387 6.1984 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4904 7.2926 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3419 0.2047 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1336 -0.7234 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4453 -0.0709 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0034 0.4848 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2527 -1.2779 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 60 1 0 0 0 0 2 23 2 0 0 0 0 3 28 1 0 0 0 0 3 32 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 29 1 0 0 0 0 8 59 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 27 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 30 61 1 0 0 0 0 31 34 2 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 60184319 > 1 > 1 24 18 15 31 36 30 26 37 9 34 27 35 19 20 11 12 22 33 25 29 21 10 16 28 4 23 14 32 7 5 8 17 13 6 3 2 > 49 1 -0.68 10 0.27 11 0.22 12 0.22 13 -0.16 14 -0.19 15 0.45 16 0.37 17 -0.33 18 -0.2 19 -0.2 2 -0.57 21 -0.15 22 0.28 23 0.69 24 -0.15 25 0.26 26 -0.15 27 -0.15 28 0.08 29 0.12 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 -0.15 34 -0.15 35 0.08 36 0.28 4 -0.36 43 0.1 47 0.1 48 0.1 49 0.1 5 -0.81 50 0.1 53 0.15 57 0.15 58 0.15 59 0.37 6 -0.51 60 0.4 61 0.15 62 0.15 66 0.15 67 0.15 7 0.05 8 -0.55 9 0.16 > 9.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 8 donor 4 6 9 11 12 rings 5 7 13 17 20 21 rings 6 20 21 24 26 27 28 rings 6 29 30 31 33 34 35 rings 6 5 9 10 13 15 17 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 039656FF00000001 > 121.9419 > 66.151 > 10006869 2 18341322350058429976 10411042 1 18269280058593676958 10439779 11 18343860030636673729 10675989 125 18198907109079430688 11136131 41 18193825162240998744 11456790 92 18187932716972604121 11720765 8 18409157809891095040 12166972 35 17918280835586311099 12522641 24 18114176420414517819 12788726 201 18191879924808847738 13140716 1 17905602556233276944 13560911 43 18412830175134259737 13636023 51 17458351852812082814 13782708 43 17822008692939545467 13835254 42 18122897630407749554 13878862 14 18337938083101123525 14294032 229 16198774345499904435 14400156 260 18267038158468976272 15081414 286 18271253806287666188 15183329 4 18341056238000856775 15264996 151 18260823761529771072 15320295 44 17844808286654162615 15419008 47 18186524289706415141 15420108 30 17629461259063207318 15439362 3 17908986857282388500 15483637 11 18195812865048772693 17980427 26 18051110782343607996 19301679 30 18049997793104422826 21033648 29 17823698758232609105 21304303 94 8285914748755226594 2132832 1 18131074796951139089 21344244 78 18265037069129270954 22122407 14 18271261495091412257 23559900 14 18341335586583725003 24771293 8 17988346144588175642 3178227 256 18337668732527464544 376196 1 17695347371417311228 3882209 13 18339349760893392241 4058900 60 17832416880165701244 4073 2 18115593806487237179 44880568 143 12175633837637202595 58902169 19 17847061095669156733 6086070 43 18409175428126712963 6697151 62 18411691093618922099 70251023 43 18129113229906155590 9658208 31 17604436314069712803 > 697.46 18.77 6.08 1.74 54.61 11.33 0.09 -10.28 -1.4 -13.22 -3.37 -1.79 -1.69 -0.82 > 1518.421 > 382.4 > 2 5 10 $$$$