53393841 -OEChem-04172420523D 60 63 0 0 0 0 0 0 0999 V2000 -1.1808 2.8300 1.0357 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9130 -3.0069 0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6752 -1.3588 -0.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7089 1.7271 -0.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4248 -2.9939 0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9491 -0.7031 -0.1341 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 0.4928 0.2554 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 0.8714 0.3361 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6575 1.7054 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 0.5384 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 0.9842 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -0.3858 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0257 2.7420 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5645 2.3673 -1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 1.5349 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -1.2279 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 -1.9693 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0488 0.6950 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -0.6772 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9974 -2.0274 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 1.2396 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4945 -3.4410 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 2.5294 0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 1.2296 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 -0.3656 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8002 -0.4586 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4241 -1.6974 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5680 0.6922 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9596 0.6042 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8159 -1.7853 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5837 -0.6345 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0059 2.9604 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8510 -3.0112 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1438 0.4030 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4797 0.6790 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 3.5494 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 2.2902 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9998 3.1956 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.6446 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8157 3.1676 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5258 2.8072 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 2.6004 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 -2.2934 0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 -1.3413 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1929 -1.6906 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5236 -1.3700 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3218 -3.8082 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5715 -3.4879 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0030 -4.1290 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 3.2984 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4168 1.6060 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8392 -2.6024 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0591 1.6342 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6682 -0.6374 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4275 3.2042 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3931 2.9704 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7581 3.7477 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2847 -2.4400 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2295 -2.6837 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1653 -4.0518 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 17 2 0 0 0 0 3 25 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 30 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 21 1 0 0 0 0 7 24 2 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 53393841 > 1 > 2 35 15 28 8 38 32 20 5 13 37 30 23 36 22 6 34 1 31 3 9 41 33 42 16 17 12 26 43 29 18 40 4 27 21 14 11 19 10 24 39 25 7 > 38 1 -0.08 10 0.3 11 -0.14 12 0.12 15 -0.15 16 -0.15 17 0.57 18 0.05 19 -0.15 2 -0.57 20 0.06 21 0.17 23 -0.11 24 0.44 25 0.54 26 0.09 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.08 31 -0.15 32 0.28 33 0.28 4 -0.36 42 0.15 43 0.15 44 0.15 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 6 -0.48 7 -0.57 8 -0.49 9 0.14 > 8.6 > 11 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 3 9 13 14 hydrophobe 5 1 7 21 23 24 rings 5 6 9 10 11 12 rings 6 11 12 15 16 18 19 rings 6 26 27 28 29 30 31 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032EB9B100000002 > 115.6603 > 55.905 > 10299344 5 18411421734940177675 11007060 377 18187087295536193457 11135609 99 18413670202181540694 117089 54 17771920329188627022 11719270 70 18059855043574419878 12082328 90 18409444804828520157 13248334 5 17981322605781087537 13811026 1 18411978061647976786 13947934 56 18409444779080178801 14340393 91 18409728422177065649 15064986 266 18041009435859633465 15183329 4 18409726258272826617 15230672 131 18336257951977347883 19841028 212 18408882915611091506 20028762 73 18342458089788972294 2026 5 18342175583814590319 21267235 1 18342178868661834938 21792934 111 18130776833605827248 21792965 169 18339098033497827214 22149856 69 18201445769810569960 22956985 138 17057266349840775206 23522609 53 18054823720988946489 23559900 14 18270673290245286009 24771750 20 17831022686157712045 3004659 81 18333446530366186576 4046055 25 18260266348016249349 4073 2 17895479223431666619 4098825 35 18186799154243127421 4107672 100 18187079517440662485 439807 62 18413108338390354936 504579 68 18410305700779397628 54039377 194 18342459214843388462 9831232 110 18270123409771871046 999808 66 18188497986340695115 > 644.55 29.9 3.92 0.88 20.11 1.09 -0.13 19.57 -5.47 -1.35 0.13 -0.58 -0.54 0.09 > 1385.636 > 361.9 > 2 5 10 $$$$