647941 -OEChem-06191309343D 62 63 0 0 0 0 0 0 0999 V2000 -0.0071 3.1146 -0.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1537 0.8264 0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 0.8371 0.9475 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 -2.4746 -2.4643 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 -2.7201 1.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 0.7490 -1.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 0.7776 -1.3455 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 -0.5249 -1.8635 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 -0.6319 1.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2737 1.0446 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 1.0506 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 1.8880 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 0.2359 -1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 0.1330 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2606 0.2344 -1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2348 0.1461 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 1.9282 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 1.9402 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 -1.8488 -2.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -1.9842 1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 1.1054 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7827 1.1241 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 -2.5338 -2.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 -2.5554 2.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3440 0.0450 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3299 0.0593 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0475 0.4384 2.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9789 -1.4316 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0182 0.4462 2.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9711 -1.4186 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 0.9086 -2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 -0.4485 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -0.5809 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 0.7232 1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 -0.4401 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 0.9020 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 0.7502 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0765 -0.5509 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 2.6078 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 2.5815 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5230 2.5878 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5476 2.6255 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 -2.6401 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 -1.9744 -3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 -3.5344 -2.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 -2.8669 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5204 -1.8228 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 -3.4262 2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0419 0.2533 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0355 0.2764 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3952 0.2770 3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9690 -0.1339 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2955 1.5052 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 -1.6993 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8674 -2.0611 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2825 -1.6707 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3577 0.2756 3.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.1229 2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2616 1.5142 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.6654 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8598 -2.0456 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4876 -1.6824 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 22 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > 647941 > 1 > 1 28 15 13 23 7 24 12 25 9 22 17 26 21 29 19 31 18 27 10 32 34 30 2 20 14 5 33 16 4 3 8 6 11 > 26 1 -0.57 10 0.06 11 0.06 12 0.45 13 0.3 14 0.3 15 0.3 16 0.3 17 0.06 18 0.06 19 0.57 2 -0.43 20 0.57 21 0.66 22 0.66 23 0.06 24 0.06 25 0.28 26 0.28 3 -0.43 4 -0.57 5 -0.57 6 -0.57 7 -0.57 8 -0.66 9 -0.66 > 11.2 > 9 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 25 27 28 hydrophobe 3 26 29 30 hydrophobe 6 8 10 11 12 13 15 rings 6 9 10 11 12 14 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0009E30500000001 > 73.0402 > 47.388 > 11445158 3 17313102007733368414 12166972 35 15140972785306587349 12293681 25 17977145423804836383 12422481 6 18272091577996964806 12592029 89 17988650661810994598 12597179 24 18271818925030961767 12633257 1 18261684764880100177 12788726 201 18411422787450732848 12930653 34 17969496005535770593 131258 38 16376085167638571051 13583140 156 18187350022527385373 13782708 43 16081358627787070832 14178342 30 17677343697578512469 144659 39 18272646840154222023 14713325 29 15906535419655461537 14863182 85 17386307423286292819 17349148 13 16588321470443786409 1813 80 14129060335220330982 18769570 83 13758353358301557466 20028762 73 18337673126205123163 22224240 67 17561082523425779481 23419403 2 17766327215746426191 3380486 77 17823157716322393169 392239 28 18259987050449787859 4093350 32 17845383150446273563 4340502 62 18334295340257480643 563151 248 18271794727522787146 > 566.34 11 2.76 2.56 0.35 0.91 -1.17 -1.07 8.85 0 -0.26 -0.23 1.75 0.28 > 1164.287 > 319.4 > 2 5 10 $$$$