60186941 -OEChem-04162417033D 77 82 0 1 0 0 0 0 0999 V2000 -7.8422 -0.7373 -2.0071 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 0.2588 -3.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4234 -3.7164 -0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0447 -5.0007 2.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6685 6.4333 1.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 -1.5215 -0.8558 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7934 -0.8810 0.5637 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 2.0185 -0.5543 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -0.0286 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 -1.2236 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 1.0821 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 0.4282 -1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 -0.4802 1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 0.8532 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 -0.4365 -1.1181 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5512 -0.5862 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 -1.4412 1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 2.4481 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 3.0072 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 -2.7995 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 -0.4065 -2.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6796 -3.0383 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 -1.7922 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 3.2711 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 2.1873 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 4.3400 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9838 -2.6548 1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0503 -4.4928 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1465 4.6053 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2432 -1.0860 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 5.1317 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 -3.7200 2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5736 -5.4341 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9479 -1.2423 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7568 -0.2747 1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1661 -0.5877 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9749 0.3803 1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6797 0.2237 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 6.9134 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 -0.9995 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 -2.1246 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 1.3774 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 0.6247 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 -0.9495 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6324 0.3986 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 -0.6069 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4384 -0.1364 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 -1.4996 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3398 -2.4167 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7981 -1.6100 2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 -1.4154 -2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 0.1479 -2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3124 -2.4596 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 -2.2144 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8427 -2.6594 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1338 2.8862 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 2.5611 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 1.2416 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7991 2.8976 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 4.7003 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 -1.6907 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -2.5454 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1452 -4.5582 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 -4.8225 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 5.2293 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8953 -3.4755 3.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 -3.7711 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -5.5570 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 -6.4308 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 0.2714 -4.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5595 -1.8710 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2171 -0.1446 2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3747 1.0122 2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6280 0.7335 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0103 7.9655 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2421 6.8845 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 6.3906 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 21 1 0 0 0 0 2 70 1 0 0 0 0 3 20 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 23 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 24 1 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 22 53 1 0 0 0 0 23 30 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 29 2 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 32 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 33 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 36 1 0 0 0 0 34 71 1 0 0 0 0 35 37 2 0 0 0 0 35 72 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 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 > 60186941 > 1 > 1 84 67 22 83 91 56 68 60 15 65 44 35 46 53 38 59 90 9 77 87 33 82 93 89 70 57 92 30 74 25 27 61 36 26 39 10 11 69 86 8 73 51 21 31 24 66 80 48 40 78 28 23 37 12 16 85 13 88 64 41 17 4 5 75 20 19 71 76 50 45 29 81 72 34 42 52 54 6 3 79 62 47 43 32 49 18 2 55 14 58 7 63 > 42 1 -0.19 10 0.3 11 -0.18 14 -0.33 15 0.48 16 0.27 17 0.27 19 -0.15 2 -0.68 20 0.57 21 0.28 22 0.06 23 0.41 24 -0.15 25 0.26 26 -0.15 29 -0.15 3 -0.57 30 -0.14 31 0.08 32 0.28 33 0.28 34 -0.15 35 -0.15 36 0.19 37 -0.15 38 -0.15 39 0.28 4 -0.56 5 -0.36 56 0.15 6 -0.66 60 0.15 65 0.15 7 -0.81 70 0.4 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 7 cation 1 8 cation 5 8 11 14 18 19 rings 6 18 19 24 26 29 31 rings 6 30 34 35 36 37 38 rings 6 4 22 27 28 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 > 0396613D00000001 > 107.7429 > 66.15 > 10074138 170 17328568532816469090 10675989 125 18199479941968754577 10985338 1 18128814333930221511 11136131 41 18340762762453485729 11720765 8 18410568453671579993 12633046 712 18116174241510964515 12788726 201 17833016874085014546 131258 43 18122075196090624702 13636023 51 17458642111350562607 13757389 114 9435685043729462465 13782708 43 17895194351700683967 13835254 42 18122902028380414090 140371 6 17762334717411578030 14068700 675 18119249459053083362 14150023 79 18122905592817770665 14415360 78 18051128391372762412 15183329 4 18343309146158697767 15200665 1 16755502535295472362 16992752 21 18123202203929977486 17980427 26 18197205069621423135 18365409 1 17473264271495631285 19246450 95 17979336883876071912 19301679 30 17906176144610564387 19311894 1 17907861704725800449 21344244 78 18338786806966743754 21639891 77 17973996255083031493 21968339 14 18410291449650160285 22311459 1 18411701031989200276 23559900 14 18340775935412860235 23845131 108 17761771067320256690 3534868 343 18119545249298216862 376196 1 17554616466856535980 3882209 13 18194389014073475499 4058900 60 17979364375529280929 57527573 199 16754099558812572430 6058803 2 17540557725312098942 6371380 46 18123196972485548740 6695519 79 17690588672112567499 6697151 62 18336815404446437703 > 756.91 14.15 8.99 1.89 41.58 10.51 0.62 -8.86 0.48 -19.17 -5.56 -0.88 -0.99 -1.62 > 1648.244 > 415.4 > 2 5 10 $$$$