9416 -OEChem-04242417213D 69 72 0 1 0 0 0 0 0999 V2000 -2.6006 0.0682 -0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1373 0.7526 1.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 -1.2945 1.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 -1.1528 0.1424 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1423 -0.0230 -0.2570 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2333 -0.9545 -0.4292 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8074 0.3954 0.1058 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2782 0.6751 -0.3915 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3886 1.2885 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8268 1.5776 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 -0.5525 0.4017 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0541 -2.4231 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -2.1120 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 -2.0633 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1459 -0.5666 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3473 0.1436 -1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.8930 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 1.8840 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 1.0087 -1.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3536 2.0297 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 -0.5306 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 0.7530 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7918 -0.3991 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9365 0.3854 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3002 -0.0069 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4471 0.7913 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8002 0.3576 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9482 1.1330 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2920 0.7283 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 -1.1518 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 -0.9252 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 0.2813 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 1.2365 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 2.1275 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 2.4663 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8083 1.8477 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -0.3950 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -2.6874 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 -3.2803 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -2.2195 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 -3.0568 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 -2.3318 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 -2.6353 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 0.3616 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 0.9726 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7751 -0.7505 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2027 -2.7284 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 -1.9292 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 1.7717 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3819 2.8208 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8136 0.2558 -2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 1.9757 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3564 1.0652 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6723 2.2807 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6816 2.8336 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9523 -1.4324 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7561 1.4492 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9263 0.2158 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2995 0.1441 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 -1.0788 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4405 0.6461 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2939 1.8613 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8106 0.5188 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9438 -0.7167 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8017 2.2090 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9565 0.9541 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3277 0.9267 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0986 1.2941 -0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4842 -0.3375 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 M END > 9416 > 1 > 1 16 8 20 21 5 9 22 24 23 17 6 18 14 11 4 7 13 19 12 3 10 2 15 > 13 1 -0.43 11 0.28 15 -0.28 17 0.14 2 -0.57 20 0.06 21 -0.14 22 0.49 23 0.66 24 0.06 3 -0.57 56 0.15 8 0.14 > 8.8 > 8 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 5 24 25 26 27 28 hydrophobe 5 4 5 11 12 14 rings 6 4 5 6 7 9 10 rings 6 6 7 8 13 15 17 rings 6 8 15 18 20 21 22 rings > 29 > 6 > 0 > 0 > 0 > 0 > 1 > 5 > 000024C800000001 > 69.1675 > 40.693 > 10 15 17967253121662403920 10299344 5 11746939789762906777 11135609 127 18340203119682858580 12089408 11 13118291374266584363 12236239 1 17632577149549825286 12838862 33 18341316855824905624 14117953 113 18412552020430870116 14170010 4 18333455331134016653 14251764 46 18187083949582595769 15131766 46 16155985947739008012 15142383 8 18040433300440892212 15510794 2 18187087265772277899 15840311 113 18411141320525062079 16120349 18 18342735230536630161 1818759 1 9583516530438232669 20105231 36 10881393214895972808 20157964 124 18343586222223831382 20812841 46 18334008368577453058 21033648 29 18261949760505061513 21057603 238 15649282336534963434 21150785 3 15267342933166590337 21403212 168 18407757036630302971 21792934 111 18410288095512836992 22224240 67 18260829298243359523 23559900 14 18342741867131066260 246663 6 8790886294049142873 335352 9 18412269428630754534 3633792 109 18273218568867393603 395649 100 18335698400192643543 4073 2 18041286551819449107 4340502 62 18334013900210551614 5104073 3 18336273349081261098 67123 10 18342457042074524895 > 579.2 27.98 2.02 1.03 76.34 0.63 -0.32 -13.65 4.34 -2.39 0.04 -0.85 -0.14 0.79 > 1207.227 > 326 > 2 5 10 $$$$