71760744 -OEChem-04232420513D 81 86 0 1 0 0 0 0 0999 V2000 -0.8375 -1.3886 -1.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 -1.2820 0.9252 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 -2.0298 4.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6317 1.4867 1.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7497 1.2528 0.6245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9531 -1.6019 1.7405 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7561 -2.1127 -1.2196 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.2419 1.5035 1.7201 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -2.0578 0.9248 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4915 -1.4751 -0.5137 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5276 -1.2268 1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 -2.3476 -1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3011 -2.9397 2.2130 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8003 -2.1209 1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 0.5559 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 -0.8220 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8311 1.2079 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 -0.4204 -2.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2976 0.5419 -1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 2.5743 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 -0.2380 -2.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 2.7273 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 -2.8607 3.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7832 -3.7938 1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 -0.8615 -1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 -3.2316 -1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 1.2895 3.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 0.6876 -1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 3.6972 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 -0.8807 -3.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 3.9484 1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4283 -0.3065 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1493 0.0499 -3.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 4.9248 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 -0.7366 -3.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 5.0464 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 0.3391 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6640 -0.4430 -1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 0.8316 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8331 0.0648 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7260 0.6981 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 1.7501 1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -3.0844 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 -0.4547 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 -1.3554 2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 -0.1746 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 -2.1992 -2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 -3.3965 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -3.3923 2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7103 -2.4299 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -1.1472 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4464 -2.8682 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4328 -0.7486 -2.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 0.5404 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3198 -2.4657 2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5402 -3.8591 3.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 -3.5674 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 -4.8487 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1267 -3.7051 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -0.0736 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 -0.9906 -2.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 -4.1664 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 -3.3625 -2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 -3.1048 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 2.1534 3.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6616 0.4107 3.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 1.1827 3.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3203 1.2908 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 3.6185 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 -1.4989 -4.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 4.0522 2.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1955 0.1632 -3.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 5.7922 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7020 -1.2377 -4.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 6.0089 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -2.0196 5.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 0.4754 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7233 -0.9463 -2.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7878 -0.0382 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4730 1.2799 2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2036 2.8333 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 76 1 0 0 0 0 4 39 1 0 0 0 0 4 42 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 32 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 33 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 1 0 0 0 0 31 71 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 39 1 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 78 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 71760744 > 1 > 1 49 70 68 63 43 73 10 11 4 50 6 71 9 14 65 72 16 62 60 18 34 31 58 74 13 52 2 76 22 5 32 69 12 21 46 28 45 3 20 33 53 25 59 37 27 61 66 41 19 75 35 36 48 54 29 51 38 8 44 55 26 23 24 47 39 56 64 17 30 42 67 40 15 7 57 > 50 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 -0.24 16 0.71 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 25 0.41 26 0.27 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 0.08 42 0.56 5 -0.36 6 -0.66 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.4 77 0.15 78 0.15 79 0.15 8 0.05 > 7.8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 4 5 39 41 42 rings 5 8 15 17 20 22 rings 6 19 21 28 30 33 35 rings 6 20 22 29 31 34 36 rings 6 32 37 38 39 40 41 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0446FB6800000001 > 131.2274 > 66.219 > 11434127 23 18335152985593198758 11607047 403 15262606091889367521 12156800 1 16518750014251973239 12655364 131 17387944544719063442 13690498 29 12031786994089439290 14415361 192 17241611795960243177 14747282 140 16543828959480346304 15131766 46 17203616994846653730 15361156 5 18272094911467164648 15513586 35 18202009832603827136 15968369 153 18202013156755909716 16708801 149 18335424531017426100 20764821 26 18055078919824673172 21639891 77 17823141297205181281 21792965 68 18335129905056264708 22956985 138 16528373098262900242 27425 322 17763756390600137213 3552219 110 16701742777976749599 376196 1 17548710586145326285 469060 322 18129663152564540823 508706 21 18410018706669601200 6679774 75 14654612969060745050 > 820.05 14.12 5.11 4.05 35.48 5.07 0.4 4.11 -3.43 -4.47 2.5 -5.72 -2.59 2.97 > 1792.036 > 446 > 2 5 10 $$$$