60190498 -OEChem-05042412353D 73 78 0 1 0 0 0 0 0999 V2000 5.4753 -6.0212 -2.5266 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8596 2.0607 1.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -2.6187 1.6079 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9897 0.1375 1.6601 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 6.7443 -2.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 -0.3332 1.4521 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7955 -0.4558 1.2408 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 3.0615 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7507 -1.8515 0.6982 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5105 -1.0881 -0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 0.8061 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 1.9442 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 -0.0455 2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3197 1.3344 2.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 -0.0656 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 1.9239 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 0.8465 1.1171 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3086 0.2383 2.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 -1.1043 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 3.1283 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 3.8119 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 1.3109 2.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4879 -1.6853 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 3.6877 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 -0.4377 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4804 5.0276 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 4.9022 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 5.5635 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 -2.9170 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7271 -1.7495 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 -2.9260 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 -3.9563 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4767 7.3728 -2.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9039 -2.3540 -1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7481 -1.7962 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -3.9744 -1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 -5.0047 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1016 -3.0050 -2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9459 -2.4471 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0588 -5.0138 -1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1227 -3.0515 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 0.5042 2.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3088 -0.9740 2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 2.0983 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 1.8293 2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 -0.5685 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2163 0.5833 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 0.5792 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 0.6856 2.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8412 -0.5027 3.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 -1.8527 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 -1.6565 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 3.3015 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1499 1.9280 3.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 0.4537 2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8769 3.1878 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 5.4854 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 5.3242 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 -1.1217 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 2.3415 2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 -1.1220 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1878 -2.1220 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 -3.9915 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 8.3012 -3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 6.7600 -3.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 7.6539 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1163 -2.3251 -2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6609 -1.3700 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9485 -3.9820 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 -5.8117 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2393 -3.4759 -3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7392 -2.4893 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0548 -3.5596 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 22 1 0 0 0 0 2 60 1 0 0 0 0 3 23 2 0 0 0 0 4 25 2 0 0 0 0 5 28 1 0 0 0 0 5 33 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 8 53 1 0 0 0 0 9 23 1 0 0 0 0 9 29 1 0 0 0 0 9 59 1 0 0 0 0 10 25 1 0 0 0 0 10 30 1 0 0 0 0 10 61 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 27 2 0 0 0 0 24 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 31 62 1 0 0 0 0 32 37 2 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 38 1 0 0 0 0 34 67 1 0 0 0 0 35 39 2 0 0 0 0 35 68 1 0 0 0 0 36 40 2 0 0 0 0 36 69 1 0 0 0 0 37 40 1 0 0 0 0 37 70 1 0 0 0 0 38 41 2 0 0 0 0 38 71 1 0 0 0 0 39 41 1 0 0 0 0 39 72 1 0 0 0 0 41 73 1 0 0 0 0 M END > 60190498 > 1.2 > 1 16 33 34 25 6 14 21 7 9 32 19 24 4 30 12 26 3 31 17 20 27 18 2 8 10 28 11 22 23 29 15 13 5 > 54 1 -0.19 10 -0.55 11 0.18 12 -0.18 13 0.3 16 -0.33 17 0.48 18 0.3 19 0.3 2 -0.68 21 -0.15 22 0.28 23 0.69 24 -0.15 25 0.69 26 -0.15 27 -0.15 28 0.08 29 0.12 3 -0.57 30 0.12 31 -0.15 32 -0.15 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.19 41 -0.15 5 -0.36 53 0.27 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.66 60 0.4 61 0.37 62 0.15 63 0.15 67 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 8 0.03 9 -0.55 > 9.6 > 15 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 1 9 donor 5 8 12 16 20 21 rings 6 20 21 24 26 27 28 rings 6 29 31 32 36 37 40 rings 6 30 34 35 38 39 41 rings 6 6 11 12 13 16 17 rings 6 7 11 14 15 18 19 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 03966F2200000001 > 127.068 > 76.301 > 11017883 126 18268702995367327719 11069576 57 18270397338469195915 11093857 51 17979915235017622457 11297010 23 17827636173190159957 11331351 85 18270974423202804233 12522641 68 17327185849389203429 13690498 29 17977400334471865138 14918310 93 18059860575771560630 15198563 99 18118974576792461813 15324884 4 17554293983975071890 15444296 8 18195251009751862655 15484559 13 18043806705167698850 15705408 1 18334021596412060757 15803439 3 17471302119780616733 16989378 47 18129678476918124071 17899979 129 17753889729993789125 18365409 1 17481978348080258718 19311894 1 18044633332112857573 19315092 285 17632861914751450002 20775438 99 18341047531585963066 21033648 29 15722183544291845737 23576562 1 18335420137497470941 24771750 20 17683539698159913324 255183 451 18412263930803804463 3388396 114 17973481821575909492 3534868 343 18268715081627188609 4017518 198 17980771747067354536 4046055 25 18342177730970183747 46194498 28 18043231630780024359 6677587 24 17541060566923659717 70251023 43 18342176635643286594 9555976 147 16629975322038876139 > 788.1 16.1 11 2.47 35.95 11.64 0.02 -31.3 6.38 -17.23 13.35 -0.82 0.68 1.33 > 1727.123 > 426.4 > 2 5 10 $$$$