53383616 -OEChem-05062416473D 64 66 0 1 0 0 0 0 0999 V2000 4.1760 -0.1281 0.2402 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3613 -4.7169 0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 -0.5685 -1.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 -3.5597 0.4417 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5886 1.1622 1.0565 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6138 2.1551 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5560 0.0244 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 2.8326 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 1.8395 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 0.5985 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 1.8889 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9780 0.5794 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 0.6703 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1135 3.0214 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6487 -0.0149 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8639 0.6623 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9472 -1.0067 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5131 1.6588 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 -1.6284 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 0.2153 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7049 2.3636 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9988 -2.6278 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4105 3.3503 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7632 -3.2615 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 -0.9946 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 -2.7048 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0387 -1.3892 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5506 4.1054 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 -4.5269 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2936 1.7277 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9090 1.6132 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3708 2.9307 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9530 -0.7220 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3505 -0.4826 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0851 3.6029 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2512 3.3304 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7005 1.3750 1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9658 -0.0985 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3358 0.0187 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 3.8868 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 3.3422 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 2.7360 -2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 0.7544 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9604 -0.5395 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5533 1.1832 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5960 -0.0993 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6505 -1.8035 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6742 -0.4934 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8463 1.1335 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7745 2.4063 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9578 -2.1387 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9918 -0.8292 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 0.9308 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3604 2.8987 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4301 1.6139 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7107 -3.4223 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -2.1367 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6815 4.0773 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8009 2.8107 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0515 -1.7181 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3182 3.4135 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1874 4.6898 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0180 4.7932 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3025 -5.3659 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 29 1 0 0 0 0 3 27 2 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 20 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 25 2 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 28 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 24 29 2 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 M END > 53383616 > 1.4 > 1 81 66 47 33 67 31 9 51 41 77 20 39 46 63 78 96 6 83 15 92 82 54 25 35 50 27 26 64 17 75 90 11 8 53 37 22 7 55 88 73 52 89 71 93 74 45 80 28 85 84 91 44 12 16 60 70 49 95 61 68 34 76 24 86 62 29 43 97 42 48 10 32 79 38 59 72 40 87 57 23 19 56 36 14 58 30 69 94 2 3 13 21 4 18 65 5 > 21 1 -0.28 10 -0.04 11 -0.18 13 0.09 14 0.18 2 -0.02 20 -0.11 22 0.18 24 -0.18 25 -0.14 26 0.2 27 0.64 29 -0.01 3 -0.57 4 -0.41 53 0.15 60 0.15 64 0.15 7 0.18 8 0.18 9 -0.18 > 11.8 > 7 1 1 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 5 1 9 10 11 13 rings 5 2 4 24 26 29 rings 6 5 6 7 8 9 10 rings > 29 > 0 > 1 > 1 > 0 > 0 > 1 > 3 > 032E91C000000001 > 29.541 > 35.617 > 10533779 1 18342734075802851153 11475781 23 18059585710475042644 12107183 9 18261105335670115062 12522641 68 18060701702331060695 131240 88 18339652144773264993 13248334 5 18123191200071173607 13383668 40 18270685265162558606 15152005 290 18412262840224658271 15183329 4 17897146130842409654 15439362 3 18341616984188286455 15890870 6 18412263926735807321 19302320 297 18187090555105978813 19304671 126 17988373551122398165 20580484 21 18266743467656018063 20691028 202 18338796831589282221 21130935 74 18119239817784791034 21362267 2 17900257500517522557 23522609 53 17460609253932444548 23523787 8 15697993016995777951 23523788 1 13695863680621646203 23559900 14 17756130543396409054 23569914 152 17914643595550902340 25242607 90 10953748828667785221 2835820 83 8574417731114526457 3918712 181 18342457024283655441 393628 194 18410293645059717205 4073 2 17244698207521395154 4760202 70 10087631642020918970 5104073 3 17753882016247602946 54039377 194 8502366746751036185 7226269 152 18201725110120196114 99344 41 18410293606014081569 > 574.22 31.08 5.82 1.01 40.3 4.25 0.02 -49.07 10.5 10.14 0.36 -0.74 -0.3 -2.65 > 1179.47 > 333.7 > 2 5 10 $$$$