22297174 -OEChem-03242315113D 68 77 0 1 0 0 0 0 0999 V2000 -1.5041 1.7403 -0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 -1.7397 -0.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 1.6515 2.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 -1.6521 2.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 0.8137 1.5621 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -0.8116 1.5642 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2194 1.6936 1.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2194 -1.6936 1.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -0.2662 1.1574 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7146 0.2664 1.1575 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7104 0.8951 1.0592 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7104 -0.8950 1.0592 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8942 -1.2767 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 1.2767 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 -1.5266 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1886 1.5264 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 1.9803 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -1.9801 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1269 0.3425 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 -0.3417 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3121 -0.7927 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 0.7926 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3689 -2.5407 -1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 2.5404 -1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 2.9569 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0269 -2.9565 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5932 -1.0868 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 1.0863 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 3.2460 -1.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 -3.2460 -1.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6601 -2.8210 -1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6602 2.8204 -1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -2.1050 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7633 2.1043 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7919 -0.3665 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7919 0.3661 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5519 -0.8101 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 0.8100 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1836 0.7694 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1836 -0.7700 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7037 -0.1177 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7038 0.1177 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3354 1.4617 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3353 -1.4622 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0954 1.0182 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0955 -1.0184 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 -0.8028 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 0.8029 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 2.2167 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 -2.2168 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 3.5035 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 -3.5028 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 4.0226 -2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -4.0227 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8185 -3.6020 -2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 3.6012 -2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7472 -2.3512 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 2.3503 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2597 -1.6932 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2599 1.6933 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6017 1.1293 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6016 -1.1300 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2870 -0.4733 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2871 0.4736 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6354 2.3461 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6351 -2.3468 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6199 1.2484 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6200 -1.2482 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 11 1 0 0 0 0 3 49 1 0 0 0 0 4 12 1 0 0 0 0 4 50 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 45 1 0 0 0 0 7 67 1 0 0 0 0 8 46 1 0 0 0 0 8 68 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 47 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 48 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 21 1 0 0 0 0 15 23 2 0 0 0 0 16 22 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 27 2 0 0 0 0 22 28 2 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 24 29 1 0 0 0 0 24 32 1 0 0 0 0 25 29 2 0 0 0 0 25 51 1 0 0 0 0 26 30 2 0 0 0 0 26 52 1 0 0 0 0 27 33 1 0 0 0 0 27 35 1 0 0 0 0 28 34 1 0 0 0 0 28 36 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 37 2 0 0 0 0 35 39 1 0 0 0 0 36 38 2 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 59 1 0 0 0 0 38 42 1 0 0 0 0 38 60 1 0 0 0 0 39 43 2 0 0 0 0 39 61 1 0 0 0 0 40 44 2 0 0 0 0 40 62 1 0 0 0 0 41 45 2 0 0 0 0 41 63 1 0 0 0 0 42 46 2 0 0 0 0 42 64 1 0 0 0 0 43 45 1 0 0 0 0 43 65 1 0 0 0 0 44 46 1 0 0 0 0 44 66 1 0 0 0 0 M END > 22297174 > 0.8 > 1 4 5 6 2 3 > 58 1 -0.36 10 0.14 11 0.62 12 0.62 13 -0.14 14 -0.14 17 0.08 18 0.08 19 0.42 2 -0.36 20 0.42 21 0.09 22 0.09 25 -0.15 26 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.08 46 0.08 49 0.4 5 -0.57 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.45 68 0.45 7 -0.53 8 -0.53 9 0.14 > 2.4 > 20 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 1 9 10 11 14 17 rings 6 10 12 14 16 20 22 rings 6 13 15 18 23 26 30 rings 6 14 16 17 24 25 29 rings 6 15 21 23 27 31 33 rings 6 16 22 24 28 32 34 rings 6 2 9 10 12 13 18 rings 6 35 37 39 41 43 45 rings 6 36 38 40 42 44 46 rings 6 9 11 13 15 19 21 rings > 46 > 0 > 4 > 0 > 0 > 0 > 1 > 15 > 01543A5600000001 > 171.5824 > 102.191 > 10190108 129 17749105565563084444 11135926 11 18342168952247324903 11331351 85 18411698785916782476 11578080 2 17913197939007511416 11828532 37 17488741332381064883 12144603 126 18336551612055826500 12236239 1 18338517555049660420 12373685 5 15985100803747854254 12422481 6 18273220790235930398 13782708 43 15984830384175439718 13811026 1 18260834795205185283 14068700 675 18130500937511896400 14117953 113 18412265008544950389 14279260 333 17603855659669980536 14294032 229 18270964523050213033 14394314 77 18265614462425160212 14918310 93 18199191694197734454 15064986 96 18339093639984153679 15131766 46 17026583670028835636 15276724 80 18260823843977935132 15297060 5 17775284980381407179 15328829 1 18410573980856484585 15444296 9 18409730629668229061 1577012 14 18337956813152638876 15849732 13 18410575088958046213 16090146 7 18130240319044328363 16628084 112 17969774190863126786 19315958 150 17988926682838693438 20511986 3 18268141131497397324 23559900 14 17488733614018483345 24771293 8 18192418896060478480 24893992 56 17822016432538295035 249057 3 18410575093253013556 4173938 77 17677052467897610781 5085150 59 17918278670548598871 57527295 17 17905335383407783956 6691757 9 17632024121493389635 > 899.7 21.82 3.34 1.85 0 0 -0.03 0 6.6 0 -2.42 0 0 -3.15 > 2138.312 > 439.8 > 2 5 10 $$$$