60187365 -OEChem-04252408193D 67 71 0 1 0 0 0 0 0999 V2000 -1.9899 2.7662 -2.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6987 -0.3184 1.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4344 -4.3095 1.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8132 3.4521 1.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 -0.5060 -0.9636 N 0 0 2 0 0 0 0 0 0 0 0 0 1.5533 -2.9024 -0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 2.3043 -0.3705 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 -1.3627 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 -1.4727 -1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 -2.2491 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -2.2286 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 0.1279 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 0.9109 -1.1084 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2634 1.1024 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8856 0.7329 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5716 -0.8054 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6251 2.1092 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -0.1172 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 1.3614 -2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -3.8413 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9738 -0.5466 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3868 -0.4111 2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 0.2802 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 3.5965 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 3.0460 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 -4.2712 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3291 0.0463 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7750 0.1745 2.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1363 1.2076 0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8491 2.5693 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4079 -5.2781 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4580 4.8329 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -1.3054 -2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 -2.4947 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 -1.7423 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -2.9387 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 -2.9077 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -1.7080 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3109 1.5583 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8341 -0.5179 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -1.8881 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8058 0.9720 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 0.9488 -2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 1.0733 -3.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0550 -1.6412 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 -0.2350 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6836 -0.0062 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4321 -1.4975 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 -0.7759 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 4.1725 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 3.4828 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 4.1155 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3168 4.0938 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 -4.7123 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0197 -3.3940 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0984 -0.3384 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3246 1.1389 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7573 1.2702 2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 -0.1172 3.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1233 0.8519 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 3.0409 -3.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9435 -4.8577 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1526 -5.5898 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 -6.1745 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3402 5.3892 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6612 5.0379 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2143 5.1973 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 61 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 20 2 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 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 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 39 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 28 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 29 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 30 2 0 0 0 0 25 53 1 0 0 0 0 26 31 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 M END > 60187365 > 1 > 1 16 13 10 17 15 9 4 12 3 18 11 2 5 14 7 8 6 > 31 1 -0.68 10 0.22 11 0.22 12 -0.16 13 0.45 14 -0.33 16 0.27 17 -0.15 19 0.28 2 -0.56 20 0.57 23 -0.15 24 0.26 25 -0.15 26 0.06 27 0.28 28 0.28 29 -0.15 3 -0.57 30 0.08 32 0.28 4 -0.36 49 0.15 5 -0.81 53 0.15 6 -0.51 60 0.15 61 0.4 7 0.05 8 0.16 9 0.27 > 8.4 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 cation 1 7 cation 4 6 8 10 11 rings 5 7 12 14 15 17 rings 6 15 17 23 25 29 30 rings 6 2 18 21 22 27 28 rings 6 5 8 9 12 13 14 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 039662E500000001 > 84.3152 > 66.151 > 10382601 240 18342462551304515679 10411042 1 18052256198493036326 11227688 84 17548407116857968895 11297750 10 18043249037876430077 12293681 160 16677508068104641660 12422481 6 18262226811328022473 12788726 201 16825287928725881774 12988421 55 18125420146141505960 13140716 1 18267860760875459502 13540713 4 18115294563146050637 13540713 5 17988912401920045343 14363568 33 18340205194473250730 14444916 359 18338801234399953576 14739800 52 17274814770775856163 14790565 3 18194681707537243068 15198563 99 9047730020012418194 15420108 30 18131068289975809431 15775530 1 17970614191443739477 15927050 60 18198341947760898214 18393751 57 18121496023296145881 19319366 153 18130226072363182616 19611394 137 18189330170313860098 1979834 28 18188218705474866241 20028762 73 17693095575298006095 20101258 96 17908138781138853446 20642791 268 17701549402771397787 20739085 24 18262808482933578364 21033648 29 18113058243022156069 21639891 77 17758395180266156646 21927370 108 17910117915212682938 22182313 1 17968648338036667031 23559900 14 17749679472126284591 244849 19 18041267765489649495 25223398 141 16811524324185874165 283562 15 17622996207316318815 3178227 256 18410294714342283352 3411729 13 18201446891055496211 5104073 3 17979336879776283136 5171179 24 18264485088242241403 5265222 85 18262800800233975460 5385378 56 18412552037046191169 56638632 10 17984976249061419921 6898599 12 9795403402799621658 9896288 288 17688590881102191666 > 620.12 11.3 6.46 1.81 15.76 3.51 -0.33 -0.78 6.92 -15.15 0.93 2.15 -0.57 2.18 > 1332.858 > 343.7 > 2 5 10 $$$$