50908588 -OEChem-09042103113D 61 62 0 1 0 0 0 0 0999 V2000 -0.3780 2.3715 -0.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 0.6177 -0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 -1.9688 1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2738 -1.3625 0.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6817 1.0624 -1.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 4.1688 -0.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 -0.8261 -1.8568 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 0.2284 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 0.8516 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 0.4977 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 1.0109 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 0.0889 0.6665 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2616 2.6081 0.5812 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9210 -1.6446 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 -1.1158 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 -0.8391 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 1.3478 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5835 0.2090 2.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9121 3.7119 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -3.0829 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 2.1475 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1877 2.2199 1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 2.9861 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 -0.5172 2.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0234 4.1590 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -4.0219 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 -4.8860 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 0.0655 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0892 -5.7975 -1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 -5.0066 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4617 0.7161 -2.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 -0.9691 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 3.0038 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 1.2658 2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 -0.1760 2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8712 3.3671 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1298 4.5804 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 -3.2340 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -3.3534 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 2.6676 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1315 1.8053 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4172 3.0869 2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7221 1.4577 2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7964 -1.5841 2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7233 -0.1063 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0966 -0.4168 3.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 4.5368 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 4.9704 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 3.3518 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -4.0006 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 -2.5245 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9324 -0.6858 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6572 -5.5989 -2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 -5.6559 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2331 -6.8450 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5826 -4.2436 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3902 -5.9869 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 -4.9308 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3999 0.5556 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 0.2684 -3.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2612 1.7843 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 51 1 0 0 0 0 4 16 1 0 0 0 0 4 52 1 0 0 0 0 5 17 2 0 0 0 0 6 23 2 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 21 2 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 18 24 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 25 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 26 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 50908588 > 1 > 1 100 29 74 70 43 55 89 98 73 110 90 21 25 35 49 15 33 22 82 30 76 24 51 41 88 81 99 91 106 86 7 53 23 109 65 105 61 80 36 79 44 32 83 63 102 56 19 93 59 47 46 92 95 31 62 103 84 17 57 75 97 16 40 34 108 13 96 104 67 72 52 11 39 54 87 69 85 20 38 68 12 14 71 50 64 58 48 45 42 77 6 107 94 8 9 101 3 37 28 27 18 4 26 78 66 2 5 60 10 > 30 1 -0.23 10 0.09 11 0.08 12 0.42 13 0.06 14 -0.14 15 0.08 16 0.08 17 0.42 2 -0.43 20 0.28 21 -0.14 23 0.71 26 -0.29 27 -0.28 28 0.66 29 0.14 3 -0.53 30 0.14 31 0.06 4 -0.53 40 0.15 5 -0.57 50 0.15 51 0.45 52 0.45 6 -0.57 7 -0.57 8 0.03 9 -0.17 > 9 > 11 1 22 hydrophobe 1 24 hydrophobe 1 25 hydrophobe 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 27 29 30 hydrophobe 6 1 8 9 11 21 23 rings 6 8 10 11 14 15 16 rings > 31 > 0 > 2 > 0 > 0 > 0 > 1 > 33 > 0308CDAC00000001 > 89.8768 > 55.848 > 10940486 97 18335993055516274068 12160290 23 18261668289633712899 12553582 1 17901953268266469922 12788726 201 18191021416122043066 13140716 1 17973724980479712331 13583140 156 15338251550697383392 13690498 29 18122364620586718918 13692114 37 18341040870755396323 13757389 114 18410007728674793576 14114211 80 18196393440961959593 14363568 33 17405442000916981291 14790565 3 18191041005626557788 15420108 30 18050822482516528195 15484559 13 18195222461616442703 19319366 153 17458351827463759352 19591789 44 18264213504332730881 20028762 73 18342460344582778079 20775438 99 17408767336480470711 21033648 29 18131357383881332968 23559900 14 17984149424573827162 24771750 20 17976555922231404743 283562 15 17327180356110505921 350125 39 18261967305679080825 5385378 56 17908987604522036153 70251023 43 17906185301474986690 > 596.88 8.54 7.35 1.78 7.94 9.54 -0.1 -4.91 0.56 -9.99 3.5 2.13 0.24 -0.7 > 1250.948 > 338.3 > 2 5 10 $$$$