57944100 -OEChem-04262415473D 62 64 0 1 0 0 0 0 0999 V2000 6.0424 0.2388 -0.2037 S 0 0 2 0 0 0 0 0 0 0 0 0 0.0143 1.8846 1.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5251 2.9023 1.6302 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1240 2.4726 -0.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2628 -1.7268 1.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 -4.1340 -0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2979 1.2482 -1.2798 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 -1.9983 -0.0655 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 -1.9309 -1.0652 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3442 -1.5593 -2.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 -0.0731 -2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -1.0628 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 0.7341 -1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2463 0.9588 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 0.3904 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 1.6860 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 1.2518 -1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 -1.6951 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 1.3192 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 2.1966 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 1.9814 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 -1.1169 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 -3.1143 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5351 1.1326 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 0.1097 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 -3.0298 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 -3.0259 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 0.9062 2.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 4.3135 1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8863 2.2077 -1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 -2.8763 2.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3017 1.0363 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5854 -1.6269 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 -2.9616 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 -2.0781 -2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 -1.9620 -3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 0.0103 -3.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 0.3698 -3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 -1.2154 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9619 1.0457 -2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 -2.7844 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 2.3765 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0312 2.0049 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6602 -3.4340 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2626 -3.6901 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 1.2331 3.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -0.0627 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 0.8070 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 4.7319 2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 4.7638 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2558 4.5506 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4384 2.6712 -2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0639 1.1349 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8665 2.6754 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8411 -2.7737 3.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 -2.8528 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 1.2619 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 0.3622 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7325 1.9675 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0692 -1.2102 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4370 -0.9445 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6560 -1.6566 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 25 1 0 0 0 0 1 32 1 0 0 0 0 2 16 1 0 0 0 0 2 28 1 0 0 0 0 3 20 1 0 0 0 0 3 29 1 0 0 0 0 4 21 1 0 0 0 0 4 30 1 0 0 0 0 5 22 2 0 0 0 0 6 23 2 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 26 27 1 0 0 0 0 26 31 2 0 0 0 0 27 33 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 57944100 > 1 > 2 33 41 15 38 21 34 7 44 17 40 5 12 24 9 42 27 32 43 4 45 8 46 29 28 19 18 30 26 20 1 13 37 25 10 14 47 49 36 50 48 3 6 16 23 39 31 35 11 22 > 38 1 0.25 11 0.14 12 -0.14 13 -0.14 14 0.03 15 -0.03 16 0.08 17 -0.15 18 -0.14 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.54 23 0.62 24 -0.15 25 0.07 26 -0.12 27 0.14 28 0.28 29 0.28 3 -0.36 30 0.28 31 -0.3 32 0.19 39 0.37 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 55 0.15 56 0.15 6 -0.57 7 -0.5 8 -0.73 9 0.44 > 8.6 > 12 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 33 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 13 14 16 17 20 21 rings 7 12 15 18 19 22 24 25 rings 7 9 10 11 12 13 14 15 rings > 33 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 0374282400000002 > 137.5104 > 60.925 > 10006869 2 17984152718529400285 10290309 65 18413393129256645206 10906281 52 17844814685750069389 11370993 70 18117274753654603573 11578080 2 17629183081719287472 11582403 64 15360476928369601743 12788726 201 18335984263296199962 14787075 74 18199452299901193613 15131766 46 15337144472027621200 15775530 1 18056785151217371246 17980427 23 16126997267865076691 20587220 17 17409398095879325681 20600515 1 17626141819957365035 22121540 332 15550280183069597224 22182313 1 17987539077425970790 23419403 2 17845367916001829867 27425 322 17624714353375368937 350125 39 18191310571069523452 394222 165 17553479185138282705 4058900 60 18047474417722410245 4258327 124 17967824868231360636 4340502 62 18192150396121355949 4409770 3 18410572924817164959 469060 322 17895761823990189890 497634 4 18041000691654203510 5104073 3 18189035600360697482 9981440 41 17774991342209879342 > 642.78 10.28 4.6 2.31 15.8 0.82 -0.11 -2.06 -0.88 -6.98 -1.91 -1.16 -0.29 0.83 > 1348.921 > 364.3 > 2 5 10 $$$$