5271805 -OEChem-09272321063D 64 69 0 0 0 0 0 0 0999 V2000 -2.5970 -0.3078 0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 0.3253 0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 2.2160 -2.6102 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 4.3594 0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9510 2.6087 3.1448 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4229 0.0328 2.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 -1.8183 3.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4954 0.2684 -0.3735 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9322 1.4236 -2.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 -6.2345 -2.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 2.0040 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 1.8233 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 0.9172 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8099 1.1041 1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 1.3566 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 1.5344 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3453 3.2755 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 1.9355 -2.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0346 2.3755 2.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 1.0499 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 3.4606 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5712 -0.0588 2.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3067 -1.4077 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 1.4684 -2.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5124 1.7579 -3.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2513 -1.3548 1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 0.3299 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 -0.0147 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 1.4341 -1.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 -2.6732 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9584 1.0907 -1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 -0.0438 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 -0.7375 1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2611 -1.1127 2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4204 -0.7664 1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 -3.6748 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -2.8747 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 1.1063 -2.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -4.8704 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3173 -4.0701 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 -5.0680 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 -2.1698 3.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 1.4573 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 4.4505 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 1.3148 -3.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 1.8387 -4.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7958 -2.2179 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 2.0113 -2.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 -1.0085 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4180 -1.0313 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9385 5.1497 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9380 -3.5510 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -2.1171 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3957 1.7853 3.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3761 1.0763 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0926 0.1517 -2.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1456 1.2534 -3.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 -5.6382 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 -4.2190 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3130 0.7702 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2582 -1.2822 3.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1605 -2.8383 3.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 -2.7265 4.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 -6.8095 -2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 18 1 0 0 0 0 3 38 1 0 0 0 0 4 17 1 0 0 0 0 4 51 1 0 0 0 0 5 19 1 0 0 0 0 5 54 1 0 0 0 0 6 22 2 0 0 0 0 7 34 1 0 0 0 0 7 42 1 0 0 0 0 8 32 1 0 0 0 0 8 60 1 0 0 0 0 9 31 2 0 0 0 0 10 41 1 0 0 0 0 10 64 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 20 29 2 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 23 30 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 27 32 2 0 0 0 0 28 33 2 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 36 2 0 0 0 0 30 37 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 49 1 0 0 0 0 34 35 2 0 0 0 0 35 50 1 0 0 0 0 36 39 1 0 0 0 0 36 52 1 0 0 0 0 37 40 2 0 0 0 0 37 53 1 0 0 0 0 38 55 1 0 0 0 0 38 56 1 0 0 0 0 38 57 1 0 0 0 0 39 41 2 0 0 0 0 39 58 1 0 0 0 0 40 41 1 0 0 0 0 40 59 1 0 0 0 0 42 61 1 0 0 0 0 42 62 1 0 0 0 0 42 63 1 0 0 0 0 M END > 5271805 > 1 > 1 11 6 7 5 12 10 2 4 9 8 3 > 56 1 -0.16 10 -0.53 13 0.08 14 0.09 15 0.03 16 -0.15 17 0.08 18 0.08 19 0.08 2 -0.16 20 0.05 21 -0.15 22 0.47 23 0.05 24 -0.15 25 -0.15 26 -0.14 27 0.09 28 0.08 29 -0.14 3 -0.36 30 0.03 31 0.47 32 0.08 33 -0.15 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 0.28 39 -0.15 4 -0.53 40 -0.15 41 0.08 42 0.28 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.53 50 0.15 51 0.45 52 0.15 53 0.15 54 0.45 58 0.15 59 0.15 6 -0.57 60 0.45 64 0.45 7 -0.36 8 -0.53 9 -0.57 > 5 > 16 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 13 14 22 23 26 rings 6 11 13 14 17 19 21 rings 6 12 15 16 18 24 25 rings 6 2 20 27 28 29 31 rings 6 27 28 32 33 34 35 rings 6 30 36 37 39 40 41 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 285 > 005070FD00000001 > 161.314 > 81.26 > 10074138 170 18130792278307800919 10462674 125 17477176789302382054 10622 236 17969765536266628774 10928967 22 18260265265889393410 11135926 11 16879075333719721364 12128747 34 17201388211741595694 12422481 6 18116445742834550371 12559416 138 17822288028975239610 14068700 675 18056473083663026719 14395042 24 18269002050257779667 14674994 50 18336250328393976255 14705955 166 17131012900638103049 14856354 85 18201445791792211188 14950920 106 18343017839300531816 15320294 125 18262252092027817875 15361156 5 15720248154497181228 15484559 13 15801820771067381172 16728300 4 18041293123161071107 18603816 31 17609176171078447662 19319366 153 16457743753318645225 20775530 9 17976257160032556391 21133410 221 17110145033042300602 3882209 13 17486207022809838023 4394409 98 18411986897424534935 4435113 14 13695869272606326734 44880168 125 18340210696326883486 46194498 28 13985519173918903542 484985 159 18411692210516355607 50080093 196 18187639219961517130 513202 73 16877945992690006401 581034 39 18342465828523318274 > 805.65 15.26 6.12 3.69 29.72 9.03 -1.03 3.76 -11.04 -10.14 2.59 0.27 -0.69 -6.65 > 1827.149 > 419.2 > 2 5 10 $$$$