60184907 -OEChem-04242420043D 77 82 0 1 0 0 0 0 0999 V2000 -3.9393 0.6070 2.0537 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 1.0620 -2.6413 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2354 1.2365 -1.5503 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5676 0.6651 1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 -6.3003 0.8238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 1.5676 -0.8610 N 0 0 1 0 0 0 0 0 0 0 0 0 3.0690 1.4977 -0.7513 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 -2.1147 -0.4394 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3616 0.3201 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 1.4883 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 -0.9165 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 0.0390 -1.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0822 0.7170 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 -0.8758 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 0.3105 -1.0609 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4541 1.1845 -2.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 1.8252 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 -2.2567 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 -2.9791 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0522 2.0519 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 0.2202 -2.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 1.5162 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 -2.9354 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 1.9012 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7776 -2.4783 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4008 -4.3348 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 2.5741 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3451 2.6353 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 0.6774 1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 -4.2908 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1936 -4.9792 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4964 1.6762 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3980 -0.1501 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3093 1.8098 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 3.8248 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5840 2.2961 1.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0979 4.3111 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9784 3.5468 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 -6.9499 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 1.3990 -2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0864 2.4630 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 -0.8644 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9894 -0.1669 -2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 1.0127 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -0.1599 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 0.3129 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 0.9105 -2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 2.0957 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 2.7811 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 1.9590 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 2.8809 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7738 1.2806 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 -0.7967 -2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4488 0.5110 -3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 -2.4222 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 2.6421 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 -3.3394 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4227 -1.6621 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0063 -2.7326 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3673 -4.8207 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5653 3.1631 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2861 3.3930 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2714 0.0404 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 1.0351 2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 -4.8038 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 0.9887 -3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4485 1.2093 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4399 2.2318 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5436 -0.9239 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2899 -0.6580 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 4.4296 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2693 1.7006 2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4049 5.2848 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9709 3.9253 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2861 -7.9922 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 -6.9662 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1124 -6.5194 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 21 1 0 0 0 0 2 66 1 0 0 0 0 3 22 2 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 31 1 0 0 0 0 5 39 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 25 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 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 23 30 2 0 0 0 0 23 55 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 31 2 0 0 0 0 26 60 1 0 0 0 0 27 34 1 0 0 0 0 27 35 2 0 0 0 0 28 32 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 33 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 36 2 0 0 0 0 35 37 1 0 0 0 0 35 71 1 0 0 0 0 36 38 1 0 0 0 0 36 72 1 0 0 0 0 37 38 2 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 M END > 60184907 > 1 > 1 39 22 81 6 60 84 61 66 26 23 36 35 82 58 70 87 41 86 54 69 24 91 29 93 68 92 37 40 51 71 80 14 12 94 76 56 67 74 64 57 53 2 11 45 27 30 38 16 83 25 65 7 73 13 97 63 49 88 95 33 19 5 3 31 32 96 48 79 90 75 47 98 62 34 59 42 28 85 55 72 15 44 17 46 18 99 77 21 52 8 89 4 43 78 20 10 50 9 > 42 1 -0.19 10 0.27 11 -0.18 14 -0.33 15 0.45 16 0.3 17 0.3 19 -0.15 2 -0.68 20 0.41 21 0.28 22 0.57 23 -0.15 24 0.06 25 0.26 26 -0.15 27 -0.14 3 -0.57 30 -0.15 31 0.08 32 0.28 33 0.28 34 0.19 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.56 5 -0.36 55 0.15 6 -0.81 60 0.15 65 0.15 66 0.4 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.15 8 0.05 9 0.18 > 8.8 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 5 8 11 14 18 19 rings 6 18 19 23 26 30 31 rings 6 27 34 35 36 37 38 rings 6 4 24 28 29 32 33 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396594B00000001 > 117.15 > 66.146 > 10074138 170 18339643459299060441 10258939 38 17203039790049771149 10985338 8 15981731724328428105 11007060 377 18273500086830960217 11049842 53 18191330267879071550 11136131 41 18262239890115719619 12422481 6 17968106269760739576 12788726 201 17904221551736544148 12988421 55 18336256860475283037 13140716 1 18337400322740749463 13540713 5 17841973526407986173 14790565 3 18411138004731096896 14955137 171 17475807450664981191 15347590 135 18200329766352675857 15361156 5 17913771901884340036 15439362 3 17828457212545293461 15444296 121 18338802346701888620 15927050 60 18342181012209608255 16090146 7 18335133237185716525 16096371 109 18122911927857921585 16112460 7 18339074900371661874 16114785 44 18342747359645457211 17913733 40 18265621983202688497 18393751 57 18409457968587797449 19319366 153 18198624337306802929 21033648 29 18198920123299868177 21639891 77 17832421278254760871 21756936 100 18272932721888678261 21792965 20 17332780147414228115 22889206 1 18122345679237838931 23522609 53 17823714126122291956 249999 5 18123478167824635377 283562 15 18340198696245611703 3380486 145 16908331288470200061 4144715 1 18268994374971496408 4403749 210 18408324414727434689 469060 322 18333735732791611405 563151 248 18259705597296261720 563151 74 18266469694183683193 563151 97 18339064996472879557 57527293 21 16589174721753725989 6058803 2 17825960496680265412 6679774 75 17823439123070400410 6691757 9 18336537300971230940 6695519 79 18053981422741775009 6697151 62 17108176912187394205 79837 15 18337675312179725474 9896288 288 18337962276240691875 9981440 41 18336839619302787065 > 756.91 14.4 7.87 1.89 22.07 17 0.7 -20.85 -6.54 -7.77 -3.78 -1.11 -0.89 -1.81 > 1647.127 > 415.3 > 2 5 10 $$$$