46505413 -OEChem-04242412113D 77 80 0 1 0 0 0 0 0999 V2000 1.4229 1.2022 2.1112 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 0.5781 -2.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 -2.7972 0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 3.3630 -0.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6893 4.7666 1.3569 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7969 -4.4916 1.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0422 0.4977 0.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 0.2244 -0.2588 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9270 0.3541 0.3402 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 1.1055 -0.4359 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -2.2870 -1.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7352 0.9083 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 -0.3858 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8774 1.6679 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 -0.1776 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 -0.0907 -1.6137 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0918 -0.8156 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2485 1.2379 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 0.5588 -1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3636 0.8801 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 -1.5818 -1.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2332 -0.0576 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 1.7962 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 -2.2983 -0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 2.8229 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0642 1.4429 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1562 3.4963 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 2.1163 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3079 3.1431 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 -2.8475 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 -2.7434 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 -3.5042 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5562 3.8457 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8505 -3.2957 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 -4.0565 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 -3.9523 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8552 3.9767 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0529 -3.8542 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8373 3.3113 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9375 -4.0589 2.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 1.1753 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 1.8138 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8457 0.1105 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 -1.2941 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3941 2.2866 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0058 2.2933 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 -1.1203 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -0.3831 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 0.4125 -2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5799 -1.4331 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9614 -1.4426 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1275 0.7433 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8521 2.1387 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -2.0650 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5073 -1.7524 -2.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8688 0.8167 1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7546 -0.6799 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1536 -0.6231 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 3.2167 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0916 0.6181 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 -1.8314 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 4.3091 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 1.7997 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -2.2383 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -3.6245 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8066 -3.2163 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 -4.5669 2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7792 5.0438 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1920 3.8562 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5256 -4.2972 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9412 -2.7725 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8316 3.7569 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9085 2.2395 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5025 3.4077 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9153 -3.5909 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4714 -3.6329 3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0830 -5.1265 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 19 2 0 0 0 0 3 24 2 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 33 2 0 0 0 0 6 36 1 0 0 0 0 6 38 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 30 1 0 0 0 0 11 61 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 26 28 2 0 0 0 0 26 60 1 0 0 0 0 27 29 2 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 33 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 64 1 0 0 0 0 32 35 2 0 0 0 0 32 65 1 0 0 0 0 34 36 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 37 39 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 40 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 M END > 46505413 > 1.2 > 3 40 45 5 55 26 10 22 52 46 48 50 76 21 20 13 43 59 9 36 69 64 63 58 78 24 23 68 80 17 77 61 19 7 44 71 70 66 56 27 29 47 57 60 67 74 16 62 8 15 72 65 51 33 42 6 79 1 30 73 54 12 25 49 37 53 18 41 4 34 32 28 39 2 11 75 35 38 31 14 > 47 1 -0.38 10 -0.24 11 -0.55 12 0.27 13 0.27 14 0.27 15 0.3 16 0.36 17 0.27 18 0.27 19 0.57 2 -0.57 20 0.5 21 0.06 22 0.27 23 0.12 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.57 30 0.12 31 -0.15 32 -0.15 33 0.63 34 -0.15 35 -0.15 36 0.08 37 0.28 38 0.28 4 -0.43 5 -0.57 59 0.15 6 -0.36 60 0.15 61 0.37 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.81 8 -0.66 9 -0.81 > 14.8 > 12 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 cation 5 8 10 16 19 20 rings 6 23 25 26 27 28 29 rings 6 30 31 32 34 35 36 rings 6 7 9 13 14 17 18 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02C59DC500000003 > 124.7342 > 60.901 > 11456790 92 18044388347357843859 12522641 33 18267016160137141581 12539745 222 17968369143292484046 12788726 201 18120671367878359942 12977781 61 17987258663301251878 13540713 4 18059028194093607678 13540713 5 17896334673959923500 14725015 67 18265898154517313451 15064986 266 18341609348711561460 15276724 80 17984700280464157328 15347590 135 18058743382070103273 15439362 3 18054509098065625964 15781502 237 18408038498643549498 19611394 137 18343303699322937505 21057603 238 18056224431095515694 23378982 100 18261681454177980131 244849 19 17774179920035252150 3552219 110 17970629808593680700 4073 2 18341891880096953766 513202 73 18199181970443743562 54728670 133 18343301483282673525 57828716 16 18261402182920003606 6009941 240 18343015576506498100 9896288 288 18410854378271839090 > 772.78 22.44 7.25 1.72 46.04 1.81 0.19 -6.34 -8.25 -23.27 -2.57 -0.74 0.54 3.47 > 1616.575 > 441.7 > 2 5 10 $$$$