67694411 -OEChem-04192413113D 52 55 0 1 0 0 0 0 0999 V2000 -5.2894 0.3010 -0.2644 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 -0.7301 2.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2461 2.2216 -0.9834 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 -1.3418 -1.9112 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8098 1.8359 1.8102 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 -0.9690 -2.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0213 -0.5461 0.1865 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7446 0.2630 -0.5725 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 0.1372 -0.2717 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1106 1.6387 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -0.7180 1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 -1.2516 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4469 -0.4495 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0494 -1.9062 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8441 1.1077 0.5948 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2405 2.4869 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 -1.5971 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 2.4174 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2411 -2.7798 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 2.2866 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 -2.1373 1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 -3.3365 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 2.4736 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 2.2957 -1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3196 1.2026 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 2.4083 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 2.2303 -1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -3.0130 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 -0.2422 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 -4.2884 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 -0.0249 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9392 1.9074 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0922 2.0806 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -1.6588 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 0.1033 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4824 -0.2262 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3613 -0.0396 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4819 -1.5381 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3482 0.5854 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 3.1218 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7865 3.0021 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4825 -3.0262 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 -1.8863 2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 -0.0108 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 2.5766 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 2.2537 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 2.5128 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 2.1345 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 -3.4355 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 -4.9910 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 -4.8856 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 -3.7383 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 29 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 12 2 0 0 0 0 5 25 2 0 0 0 0 6 29 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 21 43 1 0 0 0 0 22 28 1 0 0 0 0 22 30 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 67694411 > 1.4 > 21 26 91 8 30 70 62 31 44 93 22 59 88 69 66 9 64 5 85 50 56 54 57 94 87 61 89 13 29 81 10 4 45 16 23 84 79 33 58 92 37 1 32 77 14 39 19 36 40 52 12 49 99 63 17 96 67 24 7 86 68 27 38 83 42 55 72 3 75 34 90 46 74 51 82 80 76 2 20 60 95 78 48 18 28 73 53 97 98 47 71 11 43 25 41 65 6 35 15 > 37 1 -0.28 10 0.28 11 0.58 12 0.54 14 0.09 15 0.36 16 0.14 17 0.08 18 -0.14 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.65 26 -0.15 27 -0.15 28 -0.15 29 0.77 3 -0.36 30 0.14 4 -0.57 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.57 7 -0.66 8 -0.73 9 0.3 > 7.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 5 1 8 15 25 29 rings 6 14 17 19 21 22 28 rings 6 18 20 23 24 26 27 rings 6 2 7 11 12 14 17 rings > 30 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 0408EF4B00000015 > 80.2277 > 40.631 > 104564 63 17904217162807728324 1100329 8 18336542819502851414 11513181 2 18200596886731245630 11578080 2 17773587416469850184 12156800 1 15108806808558378787 13122387 1 18336827502957483663 13140716 1 18263365944334792808 13583140 156 17095240336861943627 13642711 20 14635420692955915052 14117953 113 17904460940639964295 14178342 30 17834953079728696568 14787075 74 18343580741993449512 14840074 17 18259990361796219837 15297060 5 18131354094195022115 16067690 210 15697162816501464529 17492 54 18187082849485477132 20691752 17 18261960647846256189 20737093 15 18052502653456150455 20764821 26 18264502852100604583 20775438 99 16186876860150750671 20905425 154 17833835245522138990 21133410 90 17272865444281749371 3052486 1 17970898089050913376 338550 245 18044380663269953591 445580 8 18340763733236497385 463206 1 18339359777247508845 5895379 119 18271801392926622698 6287921 2 18126852594869747939 > 581.93 8.58 4.59 1.74 2.53 2.62 0.06 -2.75 0.03 1.21 -0.49 0.46 0.3 -1.32 > 1250.223 > 323.2 > 2 5 10 $$$$