44202364 -OEChem-04262418393D 75 79 0 1 0 0 0 0 0999 V2000 4.7991 2.2215 -1.6654 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -6.1336 -2.0901 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 0.9028 0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6603 -0.5339 -1.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9265 -0.1018 2.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -0.8749 1.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2741 1.7667 -3.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5510 1.3969 -0.0994 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -1.2170 2.3638 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 1.3424 -1.2741 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 -3.0476 1.7042 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 1.7605 0.2882 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 2.0039 1.6376 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1373 0.6955 1.3033 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7541 2.4912 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 0.1725 2.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 1.1736 0.5082 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9822 3.1484 2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 0.4774 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 0.9043 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 0.7361 -1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8688 -0.1340 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9360 1.1751 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 1.1219 -1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8269 0.7764 -3.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0425 -2.1738 2.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 -1.6561 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 1.1663 -3.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 0.9924 -3.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 1.6409 -1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 -3.8361 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2602 1.8481 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 -5.2251 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 -3.2233 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4452 2.2788 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 2.0049 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 -6.0012 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 -3.9994 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -5.3884 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7602 2.5467 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7344 1.9998 2.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0396 2.5353 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0413 2.2656 2.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 1.7838 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 -0.1018 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4218 3.3042 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 2.9144 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 0.3031 3.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 0.7210 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0788 2.0042 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 3.4012 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 2.8883 2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 4.0494 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 -0.2664 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0098 -1.0120 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8927 0.3093 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8667 2.0758 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9298 1.1693 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 0.6466 -3.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0037 -1.6768 3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 -2.9899 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 -2.5701 3.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 1.3182 -3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 1.0218 -4.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 1.2940 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8977 -0.9427 2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 -3.5818 2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 -5.7152 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5739 -2.1525 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 -7.0826 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -3.5237 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5447 2.7581 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 1.7902 2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0511 2.7402 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2773 2.2611 3.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 35 1 0 0 0 0 2 39 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 5 22 1 0 0 0 0 5 66 1 0 0 0 0 6 27 2 0 0 0 0 7 30 2 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 24 1 0 0 0 0 10 30 1 0 0 0 0 10 65 1 0 0 0 0 11 27 1 0 0 0 0 11 31 1 0 0 0 0 11 67 1 0 0 0 0 12 32 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 33 37 1 0 0 0 0 33 68 1 0 0 0 0 34 38 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 40 2 0 0 0 0 36 41 2 0 0 0 0 37 39 2 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 38 71 1 0 0 0 0 40 42 1 0 0 0 0 40 72 1 0 0 0 0 41 43 1 0 0 0 0 41 73 1 0 0 0 0 42 43 2 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 M END > 44202364 > 1.2 > 1 60 54 3 49 56 5 15 32 34 47 12 53 17 44 27 43 57 28 25 55 52 19 11 51 50 23 31 48 21 2 39 10 58 8 29 30 46 9 7 24 61 62 41 14 6 16 40 20 59 4 63 35 36 42 38 13 37 22 18 45 33 26 > 54 1 -0.08 10 -0.55 11 -0.55 12 -0.57 14 0.28 15 0.3 16 0.3 17 0.3 19 0.54 2 -0.19 20 0.08 21 0.09 22 0.28 24 0.12 25 -0.15 26 0.3 27 0.69 28 -0.15 29 -0.15 3 -0.36 30 0.71 31 0.12 32 0.29 33 -0.15 34 -0.15 35 0.04 36 0.23 37 -0.15 38 -0.15 39 0.19 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.68 59 0.15 6 -0.57 63 0.15 64 0.15 65 0.37 66 0.4 67 0.37 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.66 9 -0.66 > 11 > 13 1 10 donor 1 11 donor 1 12 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 5 1 12 32 35 36 rings 6 20 21 24 25 28 29 rings 6 31 33 34 37 38 39 rings 6 35 36 40 41 42 43 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 02A2797C00000001 > 142.3549 > 66.048 > 11170278 61 17916871201629081666 11524674 6 18261382404015557500 11607047 141 18125734383713961829 12422481 6 17749392606617133073 13726171 33 16988575567486049241 14674994 50 17974836574208791444 15219462 58 18125753156398977841 15781502 13 17192058064995307583 20587220 17 18268705022634420533 20775438 99 18186522103668859163 21716022 299 17844809170742646922 25019877 29 18335988682838263087 4017518 198 18336278911607526902 469060 322 16269405000456122604 5080951 261 17754990306677917576 5171179 24 17829609457227712333 57527358 35 18126567808906256169 6691757 9 18121470683706231696 86090 222 18190194399385367630 > 827.24 14.02 6.92 3.69 2.1 18.63 1.44 -16.01 -6.17 9.15 0.85 -0.66 -1.13 2.51 > 1776.838 > 460 > 2 5 10 $$$$