67694296 -OEChem-04242418533D 55 58 0 1 0 0 0 0 0999 V2000 -6.4657 2.8538 -0.3548 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6192 -0.8028 -1.9991 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1238 -3.2277 0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9047 -2.4594 1.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0686 0.4612 -1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3962 4.1210 0.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 -2.5234 -0.6634 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1334 1.8838 0.0831 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7927 0.7188 -0.4595 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0496 -3.8605 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 -0.5653 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 -0.4398 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 -0.0742 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 -1.7143 -1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 -1.9344 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6746 1.9588 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 -1.1759 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2953 3.3071 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -3.8240 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 1.1813 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7812 0.2109 1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 1.4761 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2454 4.4145 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1963 1.1708 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -2.5521 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2996 -2.2598 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 -0.7801 1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 -2.9479 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 -1.4682 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8245 3.0620 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8834 5.7897 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2956 0.4666 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 -4.4212 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 -4.3655 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0316 -0.0853 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5927 -1.1505 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5415 -2.3667 -2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5791 -1.1595 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9243 3.5215 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 3.3096 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1439 -4.8474 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -3.2654 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6721 1.5525 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 -0.1519 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5473 2.0748 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 4.2232 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 4.4115 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1499 1.8456 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 -2.5802 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6162 0.0613 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 -3.8031 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4738 -1.1554 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4647 6.0284 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5506 5.8399 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1122 6.5570 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 15 2 0 0 0 0 5 24 2 0 0 0 0 6 30 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 48 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 9 32 1 0 0 0 0 10 19 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 20 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 23 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 31 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 67694296 > 1.4 > 1 32 104 94 13 61 46 25 63 98 86 80 11 105 102 40 64 85 60 27 26 43 21 53 67 30 24 2 28 33 10 76 52 84 96 95 50 58 90 29 65 49 36 51 89 19 42 100 59 82 16 5 83 62 75 9 56 99 20 77 3 68 47 79 31 57 103 6 12 7 93 88 69 8 14 71 23 15 78 92 37 55 74 48 54 97 18 72 4 66 45 44 101 87 34 38 73 41 81 91 35 17 39 70 22 > 37 1 -0.28 10 0.3 11 0.09 12 0.14 13 0.08 14 0.58 15 0.54 16 -0.14 17 -0.14 18 0.14 19 0.28 2 -0.36 20 -0.15 21 -0.15 22 -0.15 24 0.65 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.77 4 -0.57 43 0.15 44 0.15 45 0.15 48 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.66 8 -0.73 9 0.36 > 9.2 > 9 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 8 donor 5 1 8 9 24 30 rings 6 11 13 16 20 21 22 rings 6 17 25 26 27 28 29 rings 6 2 7 11 13 14 15 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 0408EED800000001 > 73.7482 > 45.705 > 10498660 4 18201165441849206786 10675989 125 18338800005010782721 10816530 23 18337953497306471928 10864689 126 18267029530397052412 12422481 6 16951123955186229719 12633257 1 15141518207483130306 14251764 38 18338235960146337425 14739800 52 17895468104135935611 15001296 14 18335137545317950233 15320291 9 18263925436466241645 15979999 66 17695636151844087430 16708801 149 18340759335132665921 16988056 13 18125164840532535262 19053607 189 18340475746784080600 20715895 44 18339635625374028427 21388113 180 18410859883987077481 23569914 2 17171481521790053573 2838139 119 18410574006732458462 376196 1 18410016532868055962 44317340 157 18198064673673152547 4487111 67 18050851314463732856 5047190 47 17832696873759399821 508180 173 17908722630466590026 5223283 242 17123129213673801799 53794403 172 18411421669961767276 550186 72 18194120940091430595 56633871 153 8718827583404250329 57091435 61 18337667517030172771 57366028 249 17975122156088504485 5951187 136 18342462487027784246 6036956 94 17468762235189033293 6176135 31 18409724041252563577 7808743 9 17981328108155614250 9849439 229 18261673769748368095 > 602.51 16.59 6.93 1.42 15.29 5.87 0.02 21.35 2.48 -5.12 0.69 -0.92 -0.62 0.61 > 1282.628 > 336.9 > 2 5 10 $$$$