60188435 -OEChem-03282403583D 69 73 0 1 0 0 0 0 0999 V2000 4.4511 2.9148 1.5956 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 0.9493 -3.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -1.1669 0.6169 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8659 0.2923 1.8165 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -3.2651 1.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4029 1.1807 0.5876 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 1.0654 -0.7239 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 1.0788 0.5155 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 -0.6234 2.3256 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 2.4272 0.8964 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7811 1.9768 -0.5792 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2081 2.0979 1.4029 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6600 0.9224 0.5266 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3089 1.6235 1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 1.2749 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 3.2972 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 0.6117 -1.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5714 -0.3419 -1.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 -0.4035 1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -1.2327 -3.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9572 0.2656 -2.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 -1.0547 -2.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1797 0.9120 -1.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 0.4625 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0488 0.0113 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 0.2503 -1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8216 -1.8165 3.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 -0.6893 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 -2.9020 2.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4661 -0.0809 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4357 -1.9813 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6812 -0.7644 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6508 -2.6649 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7736 -2.0565 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4679 -4.2855 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6042 1.7151 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 3.4957 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 2.8145 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 1.8482 2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 0.9278 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 0.7942 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9329 2.2587 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 3.6331 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8235 4.1346 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -0.9796 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 -2.2589 -3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 -0.8059 -4.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9351 1.1407 -2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5784 0.4927 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 -1.8153 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8979 -0.9609 -3.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 1.0898 -2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9184 -0.0483 -2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6639 0.0657 2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0238 3.6907 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 -2.1714 2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -1.5363 4.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 -3.7781 3.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8317 -2.5396 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5718 -2.4774 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5957 -0.3597 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7225 -3.6715 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7191 -2.5901 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2483 -4.5222 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3299 -5.1902 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -3.9409 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3712 2.7227 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9419 1.1398 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3851 1.8248 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 55 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 24 2 0 0 0 0 5 29 1 0 0 0 0 5 35 1 0 0 0 0 6 30 1 0 0 0 0 6 36 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 9 54 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 23 2 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 32 34 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > 60188435 > 1.2 > 5 11 16 17 15 7 2 14 18 8 10 12 1 4 13 3 9 6 > 39 1 -0.68 11 0.44 13 0.36 14 0.3 15 -0.03 16 0.28 17 0.58 18 0.05 19 0.57 2 -0.57 23 -0.15 24 0.62 25 -0.01 26 -0.15 27 0.3 28 0.03 29 0.28 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 0.28 4 -0.57 5 -0.56 52 0.15 53 0.15 54 0.37 55 0.4 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.66 8 -0.47 9 -0.73 > 11.6 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 4 18 20 21 22 rings 5 7 10 11 12 13 rings 5 8 10 11 14 15 rings 6 28 30 31 32 33 34 rings 6 8 15 23 24 25 26 rings > 36 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0396671300000005 > 112.5816 > 66.533 > 10319926 262 17703792484117612807 11135609 12 17775565334307823700 11763715 3 18120374255732917632 11796584 16 18269550701953062751 12107183 9 18197774411177504833 12539765 74 18191585461846129460 13150687 139 16660942062397292414 13383661 66 17322152190789550266 14863182 85 17749657584998889064 15799311 1 17821733866539878523 20775530 9 17678724653274060163 23559900 14 17561372751297932789 239999 70 18270398433390892428 25222932 49 18124014974117135510 27425 322 17975693111111105396 4144715 1 17988092192157426217 5104073 3 16844469244464680459 513532 50 18343022233125311426 6669772 16 18337950221084798864 6823239 73 17917999377320120519 > 690.7 14.82 3.65 3.2 23.11 1.6 -0.54 8.1 -1.36 -3.8 2.36 -6.4 1.53 -1.8 > 1489.882 > 381.1 > 2 5 10 $$$$