60187072 -OEChem-05082402263D 76 81 0 1 0 0 0 0 0999 V2000 1.3203 -4.1680 0.0569 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4456 1.7251 -0.2938 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0875 4.3020 1.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 -4.6537 -1.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 -5.0766 1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 3.8106 -0.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1218 -1.0339 -0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 -1.3724 -1.3535 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 1.9794 0.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 -2.9193 0.1125 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3063 1.8468 0.0834 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6561 2.0779 -0.3149 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 -0.4368 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -0.9649 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -1.6119 1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 0.6563 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 0.2003 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9834 1.5712 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9417 2.6219 0.4722 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3507 -1.8127 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 -2.4127 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0820 -0.3721 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0001 0.6822 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0689 3.3242 1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 2.7143 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5606 -1.6776 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3607 0.4934 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 -3.2374 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9182 -1.8817 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8047 -0.8106 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -2.6661 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 -3.0728 1.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 2.6837 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 -1.9303 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 -2.3366 2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0784 -1.7656 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 1.8903 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0494 4.0739 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9794 0.1052 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3439 2.4869 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 4.6707 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4574 3.8772 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 -1.5800 -2.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 -0.1317 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 -1.5837 -1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2794 -2.3093 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -1.2407 2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 0.8324 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 0.3144 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 3.3635 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 -1.1823 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5632 -2.2238 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 -3.2506 2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -1.7965 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7131 2.7721 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 3.8406 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 2.6286 2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8914 -2.5325 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9969 1.3693 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2747 -2.8915 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 1.0646 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 4.7400 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1527 -2.8172 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 -3.5056 2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6652 -2.2069 3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 -1.1919 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 0.8104 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 4.7408 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9889 -0.2559 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7054 0.7985 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0259 0.5972 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 5.7529 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4391 4.3414 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 -2.6407 -2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9146 -1.1249 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5912 -1.0672 -3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 1 28 1 0 0 0 0 2 40 1 0 0 0 0 3 24 1 0 0 0 0 3 62 1 0 0 0 0 6 25 2 0 0 0 0 7 30 1 0 0 0 0 7 39 1 0 0 0 0 8 34 1 0 0 0 0 8 43 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 25 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 11 55 1 0 0 0 0 12 25 1 0 0 0 0 12 33 1 0 0 0 0 12 61 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 19 50 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 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 27 59 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 34 2 0 0 0 0 31 63 1 0 0 0 0 32 35 1 0 0 0 0 32 64 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 40 1 0 0 0 0 37 67 1 0 0 0 0 38 41 2 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 72 1 0 0 0 0 42 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 M END > 60187072 > 1.2 > 1 90 80 81 28 39 14 3 60 37 4 52 67 59 7 77 41 89 75 93 64 16 48 96 99 82 57 40 70 68 38 74 50 44 97 73 51 92 19 65 71 88 91 31 84 83 79 98 55 66 23 30 47 54 95 49 29 42 8 87 76 11 72 26 46 24 25 45 2 10 78 27 63 94 53 56 22 69 86 61 43 18 62 32 34 15 36 12 21 85 33 58 9 20 5 35 6 17 13 > 54 1 1.45 10 -0.85 11 0.03 12 -0.55 13 0.18 16 0.3 17 -0.18 18 -0.33 19 0.48 2 -0.19 20 0.36 21 0.36 23 -0.15 24 0.28 25 0.69 26 -0.15 27 -0.15 28 -0.01 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 0.12 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.65 40 0.19 41 -0.15 42 -0.15 43 0.28 5 -0.65 55 0.27 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.37 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.36 72 0.15 73 0.15 8 -0.36 9 -0.66 > 9.6 > 16 1 11 cation 1 11 donor 1 12 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 11 17 18 22 23 rings 6 10 13 14 15 20 21 rings 6 22 23 26 27 29 30 rings 6 28 31 32 34 35 36 rings 6 33 37 38 40 41 42 rings 6 9 13 16 17 18 19 rings > 43 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 039661C000000001 > 122.6245 > 81.396 > 10290309 65 17759539050131874361 10675989 125 18337105760686970608 11135609 187 18337105799700911721 11135926 11 18337948000518128789 11763715 3 17689175416928486567 12440605 4 18269855146378339953 12522641 33 18336543936099864349 12977781 61 17531543082445926875 1361 2 18409446998997866418 14117953 113 18410574016234418468 14725015 67 18261945263948648154 15001296 14 18336824285715898574 15082195 135 18411703149429462058 15320467 1 18337675312696404200 15351339 4 18412266138322075456 15439362 3 18335133229054483365 15444296 7 17988914592120841854 15815584 197 18193017004262068703 15927050 60 18122903402290043486 15968369 153 18130218359039547714 16067689 302 18340210816934081719 17852330 134 18264183870145313373 20764821 26 18263635166302765548 21133410 38 18200052697184222360 21344244 246 18337669815048484151 21792938 131 18341884208784652001 23559900 14 18340752760117490691 24771750 20 18261681484157952679 3383291 50 18196091268563716992 4017518 198 18268438013360056124 45266715 3 18339085985592757884 5109719 28 18410017636964061043 5265222 85 17541668652103383773 6669772 16 18337109089328836215 6700243 42 17195464992369251214 99344 41 18337950202966147229 9961470 85 18195525016534896920 > 826.36 16.78 7.03 1.49 24.16 1.26 -0.08 2.09 5.89 -9.99 -1.04 -1.11 -0.78 -1.99 > 1794.232 > 457.6 > 2 5 10 $$$$