131751859 -OEChem-03242308413D 76 82 0 1 0 0 0 0 0999 V2000 -1.9311 2.2905 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7901 -1.5706 1.9935 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 -1.8417 -2.6024 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 1.1412 1.6052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 4.2051 -1.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5227 3.0653 1.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 -0.1003 0.4151 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3652 -0.0999 -0.5386 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2505 -1.4911 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0359 -1.6153 -0.5439 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9735 -2.2560 0.4503 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5319 -1.7218 -0.1819 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6207 1.0753 0.3250 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1377 -0.4283 1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 -1.9276 0.6259 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9142 0.5847 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 -1.7143 1.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 -0.2887 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 0.9536 -0.7460 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3652 -2.3818 -1.3257 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7821 -1.3404 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9308 0.1819 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2286 -0.0810 0.8465 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0283 2.4201 -1.0309 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0504 0.5294 2.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7529 -3.4603 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4966 -0.0727 0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8980 -2.2607 -1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 2.0727 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 -0.8444 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7104 3.0956 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0187 -3.8824 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 1.4115 -0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5189 2.6541 -2.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 1.9865 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2766 1.7115 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 0.2108 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 -1.5785 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1744 -2.0266 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 -3.3434 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 -2.3308 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 1.2412 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 -2.2528 2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2935 0.4953 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7318 -1.7304 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7062 -1.7090 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7763 0.4025 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2308 0.5423 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 -0.8784 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7505 2.8149 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 1.4289 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 0.0869 3.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0483 0.8228 3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 -3.7772 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 -3.9419 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5735 -3.8534 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 -0.5121 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 -2.8500 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 -2.7142 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 2.5007 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 2.4574 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 2.4536 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4955 -0.9217 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 -0.2840 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6823 -1.8393 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 -4.0427 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2645 -4.3943 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 -4.3760 -2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 1.8367 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 -2.2921 -3.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7702 2.3471 -3.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7218 3.7175 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4418 2.1000 -2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6791 1.2340 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4436 2.7905 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8545 1.3636 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 31 1 0 0 0 0 2 15 1 0 0 0 0 2 65 1 0 0 0 0 3 20 1 0 0 0 0 3 70 1 0 0 0 0 4 23 1 0 0 0 0 4 35 1 0 0 0 0 5 31 2 0 0 0 0 6 35 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 41 1 0 0 0 0 13 19 1 0 0 0 0 13 42 1 0 0 0 0 14 17 2 0 0 0 0 14 25 1 0 0 0 0 15 21 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 28 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 31 1 0 0 0 0 24 34 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 33 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 69 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 M END > 131751859 > 0.8 > 1 2 > 27 1 -0.43 11 0.14 12 0.14 13 0.28 14 -0.28 15 0.28 16 -0.28 17 -0.29 18 -0.28 2 -0.68 20 0.28 23 0.42 24 0.06 25 0.14 29 0.14 3 -0.68 31 0.66 33 0.06 35 0.66 4 -0.43 43 0.15 5 -0.57 6 -0.57 65 0.4 7 0.14 70 0.4 8 0.14 > 2 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 5 1 13 19 24 31 rings 5 4 23 27 33 35 rings 5 8 10 12 16 18 rings 7 12 18 20 23 27 28 30 rings 7 7 8 9 10 11 14 17 rings 7 7 9 13 15 19 21 22 rings > 36 > 14 > 0 > 0 > 0 > 0 > 1 > 4 > 07DA5FB300000001 > 143.1743 > 61.184 > 10165383 225 17772481329157271368 10258939 38 18189616227450495467 10319926 262 18263064605551011690 11578080 2 18339376166272764309 12107698 1 17969778769081648776 12422481 6 18266202641711914585 12788726 201 17968650644054277377 13224815 77 18343311370392464258 13583140 156 18271531888124331142 13911987 19 17631452448018083696 13944108 23 16316116145223236820 14251757 17 18267584615641803365 14468879 13 18408601465781458456 14790565 3 17690283712365918485 15082195 135 18334862735929744092 15219462 58 17821730567641265290 15575132 122 18192155004436855996 15840311 113 17843715226120012955 15961568 22 18261958569393860668 20600515 1 17387412561089195599 20775438 99 18053354666459162231 21033648 144 18341898467695954252 21033648 29 18058718256089018984 21033650 10 17677349224583802206 21859007 373 18341033191454598080 22182313 1 18410582764354975455 22393880 68 18337110055665296998 23559900 14 18270115687362370482 238 59 17917424273210475844 3298306 158 18272644671580391692 3380486 145 18268727158985028283 350125 39 18129954489402990514 4015057 19 18055635010356301710 44802255 64 18196942282928521740 460360 51 18191318073997750442 469060 322 18193573378567922947 508706 21 18334860493650476621 5265222 85 18052824930036771636 5283173 99 18334577889002421556 550186 7 18334851744696541349 59755656 215 18335975428854043597 6086070 43 18267583512310585766 7399639 24 18270116941165610930 9709674 26 18340205198124367127 9849439 229 17388810886899098325 > 705.65 10.99 4.29 1.97 5.82 0.68 0.41 4.5 -1.84 -1.54 -1.45 -0.3 0.04 4.17 > 1567.013 > 382 > 2 5 10 $$$$