59875069 -OEChem-04192420493D 74 76 0 1 0 0 0 0 0999 V2000 6.5467 -2.9508 -0.8856 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.6841 -2.7338 -0.1116 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5998 -4.1790 0.9587 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 -4.6636 -1.0226 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6767 -2.9763 1.1990 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1714 -1.5890 1.9597 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 2.3694 -1.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 2.7806 1.5778 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 4.6852 -1.8558 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9021 -1.7008 0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0323 -2.2345 -2.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6641 -3.9327 -1.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8241 -1.6067 -0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3772 -3.7659 0.9229 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1762 -3.3599 -1.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7247 4.0545 0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 1.9079 0.8727 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 2.2560 -0.5711 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8177 5.4507 -0.4431 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 2.9944 1.0880 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1517 1.9990 1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4217 2.5582 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1274 4.0389 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 2.3929 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 1.2992 0.2268 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5551 -0.1293 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 2.1809 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4614 3.0640 -0.5806 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7333 -1.0434 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 2.4954 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 1.3465 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 -1.1679 1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8333 -1.7633 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0561 4.4608 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 -2.7324 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 -2.0125 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 -2.6078 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4536 1.5922 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8418 0.0387 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 -3.6329 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7006 -0.7774 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1555 0.5303 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 -1.0232 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4491 -1.9126 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5932 3.4135 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9662 0.9772 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 1.9743 2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5770 2.1168 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3073 2.3522 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2545 4.5425 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 4.5285 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 4.9609 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 1.2798 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 2.0045 1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 -0.1220 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3345 -0.5461 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8377 3.1251 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 1.7688 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0959 2.1759 -2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2577 3.2793 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 -0.6135 2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0702 -1.6718 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 -2.0983 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 -3.1598 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8167 2.6068 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 -0.1661 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0561 0.7357 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 -2.0374 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5578 5.2489 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 6.4281 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7154 -1.1816 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6903 -1.8127 -2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6056 -1.8201 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0782 -4.3681 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 2 0 0 0 0 1 40 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 2 0 0 0 0 2 44 1 0 0 0 0 3 40 1 0 0 0 0 4 40 1 0 0 0 0 5 44 1 0 0 0 0 6 44 1 0 0 0 0 7 24 2 0 0 0 0 8 27 2 0 0 0 0 9 34 2 0 0 0 0 10 71 1 0 0 0 0 11 72 1 0 0 0 0 13 73 1 0 0 0 0 14 74 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 52 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 54 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 58 1 0 0 0 0 19 34 1 0 0 0 0 19 69 1 0 0 0 0 19 70 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 29 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 28 30 1 0 0 0 0 28 34 1 0 0 0 0 28 57 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 32 36 1 0 0 0 0 32 61 1 0 0 0 0 33 37 2 0 0 0 0 33 62 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 35 40 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 42 1 0 0 0 0 38 65 1 0 0 0 0 39 43 2 0 0 0 0 39 66 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 42 67 1 0 0 0 0 43 68 1 0 0 0 0 M END > 59875069 > 1.4 > 1 28 72 109 46 7 82 81 4 88 114 89 52 57 100 93 30 53 16 41 48 97 102 6 66 96 119 91 51 67 54 99 3 84 24 64 63 61 86 43 18 115 44 98 8 69 74 40 50 14 87 34 85 118 92 20 62 80 106 37 33 101 110 21 70 77 29 113 60 71 117 49 58 2 121 35 105 19 76 5 13 17 112 27 11 83 90 59 38 36 68 22 108 95 104 10 65 23 116 12 26 32 103 45 47 15 111 39 94 78 42 75 25 9 79 107 73 120 31 56 55 > 59 1 1.24 10 -0.77 11 -0.77 12 -0.7 13 -0.77 14 -0.77 15 -0.7 16 -0.9 17 -0.73 18 -0.73 19 -0.8 2 1.24 20 0.33 23 0.27 24 0.57 25 0.36 26 0.14 27 0.57 28 0.36 29 -0.14 3 -0.34 30 0.14 31 -0.14 32 -0.15 33 -0.15 34 0.57 35 -0.14 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.34 40 0.82 41 -0.14 42 -0.15 43 -0.15 44 0.82 5 -0.34 52 0.36 54 0.37 58 0.37 6 -0.34 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.37 7 -0.57 70 0.37 71 0.5 72 0.5 73 0.5 74 0.5 8 -0.57 9 -0.57 > 16 > 19 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 cation 1 16 donor 1 17 donor 1 18 donor 1 19 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 10 11 12 anion 4 2 13 14 15 anion 5 16 20 21 22 23 rings 6 29 32 33 35 36 37 rings 6 31 38 39 41 42 43 rings > 44 > 0 > 3 > 0 > 0 > 0 > 1 > 12 > 03919EFD00000001 > 21.0799 > 96.503 > 10050765 1 18338513041298385369 10169797 241 18341629117306945038 10190108 129 18196930187235206805 10653451 467 18120370118793727449 11204353 107 18410847738073239846 11621639 336 17481413199125753630 117089 54 18408890638020681907 11963148 33 18262506117409649811 13008946 119 17771048695941264632 13690498 29 18116998775814409013 14340393 91 18264212417795812474 15361156 5 18115602452229672865 15448158 91 18268162984322790683 15911013 46 18190739735155051157 16067689 302 18343023285898954678 16990366 60 18191578658802588602 21197605 99 18335133254534403640 21344244 246 18411983551565863632 22311459 1 18121497114486695173 24771750 20 18409454709403419676 4144715 1 18195237824382527296 4461854 278 18124320668942195875 484989 97 18339646642640277994 > 811.36 23.9 7.83 1.49 23.22 2.45 0.11 -25.23 -1.28 -6.43 1.57 -0.28 -0.09 5.23 > 1689.061 > 465.1 > 2 5 10 $$$$