60192588 -OEChem-03292408053D 82 86 0 1 0 0 0 0 0999 V2000 -0.7105 -1.1312 0.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 0.8655 -2.4625 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 4.2148 -1.6911 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9366 -1.6572 0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 -0.2539 2.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7781 1.0035 -0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5976 1.6237 -0.5893 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 1.9485 0.2095 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 -1.8988 1.3894 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 0.7419 1.5002 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1183 -0.6222 1.8188 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4447 1.7515 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5801 1.9480 -1.3906 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8848 -1.6494 2.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 1.3738 2.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 0.9508 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 1.1389 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7492 -0.1831 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8740 0.1375 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 -2.0563 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 -1.4502 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 1.4788 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 -2.3386 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 3.0562 -2.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 0.6973 -2.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 3.3431 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9893 -0.5854 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0582 -1.7770 -2.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6794 2.1382 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1838 -3.5294 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 -2.9818 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1327 -1.1814 1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9299 0.0597 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7753 1.4014 2.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7585 -2.9692 -2.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 -3.8424 -2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 -0.9866 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2806 -1.4390 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 0.1343 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4974 -0.7703 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4672 0.8031 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5907 0.3508 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8025 2.1422 -1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 0.5913 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 -0.4539 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 1.6349 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1133 2.7825 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 2.3193 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 -2.5948 2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -1.3030 3.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8020 0.7151 3.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 2.2528 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 1.7139 3.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 -1.6542 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 -2.9851 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 3.3240 -2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5049 2.7890 -3.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 0.4028 -2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 -0.1605 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 0.8787 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 3.5559 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5212 3.5580 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0839 3.9666 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1238 -1.6325 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7883 -1.1025 -2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5659 3.1819 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 -4.2277 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 -3.5460 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 -2.5423 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 -3.6827 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7901 -0.4938 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5172 1.8837 2.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 -3.2137 -3.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5815 -4.7695 -2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 4.9033 -2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2137 -2.3120 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 0.4906 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3691 -1.1273 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 1.6665 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5813 1.8683 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 2.9383 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8237 2.5369 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 17 2 0 0 0 0 3 24 1 0 0 0 0 3 75 1 0 0 0 0 4 32 1 0 0 0 0 4 37 1 0 0 0 0 5 32 2 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 14 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 27 2 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 23 30 2 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 33 1 0 0 0 0 27 64 1 0 0 0 0 28 35 1 0 0 0 0 28 65 1 0 0 0 0 29 34 1 0 0 0 0 29 66 1 0 0 0 0 30 36 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 35 36 2 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 42 1 0 0 0 0 41 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 M END > 60192588 > 1.2 > 1 41 15 14 29 33 26 35 17 30 23 6 7 21 36 2 4 40 31 38 25 32 27 10 8 5 37 19 3 18 20 42 13 39 24 12 9 22 11 16 28 34 > 52 1 -0.56 11 0.28 12 0.3 13 0.3 14 0.3 16 -0.24 17 0.71 18 -0.05 2 -0.57 20 0.42 21 0.05 22 -0.15 23 -0.14 24 0.28 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.3 32 0.78 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.15 42 0.08 43 0.28 5 -0.57 6 -0.36 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 8 0.05 9 -0.66 > 9.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 8 cation 5 8 16 18 19 22 rings 6 19 22 27 29 33 34 rings 6 21 23 28 30 35 36 rings 6 37 38 39 40 41 42 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396774C00000001 > 146.9704 > 55.914 > 10165383 225 17703792480118214147 10290309 65 17915180109495683031 11578080 2 15479601605301149307 11621639 254 18041000687291138716 131258 43 17839449330403058775 13690498 29 18059285594998142271 14394314 77 18113903719096468333 14840074 17 18261392217635851759 14856354 85 17988639718228952365 14955137 171 17967823764234932281 15274700 242 17676757678796342042 15276724 80 18188206503377598940 15297060 5 18060421309237435594 15444296 121 17489594462982975521 15444296 7 18336839653314306933 17809404 112 15984558770654488055 19319366 153 18261952921438305955 21304303 64 18113340825245860842 3383291 50 16515693251615340528 44280117 145 17986388000716627518 50677037 204 18263070167296620380 5265222 85 18272653445660429482 563151 248 18412552028482500153 6009941 240 17060620001464145106 6371009 1 7997963591962980050 6523845 18 16153706578456564552 6691757 9 17918278658502180663 6703917 75 17775013349780579475 > 834.76 18.89 4.04 2.66 36.69 0.91 0.49 -4.8 -2.61 -3.74 2.36 -1.48 0 -4.37 > 1804.394 > 456.9 > 2 5 10 $$$$