46948029 -OEChem-05112400573D 52 55 0 0 0 0 0 0 0999 V2000 -0.0607 2.3295 -0.3748 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 0.0002 -0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7557 2.7772 0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 2.1162 -0.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3666 1.3274 -0.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 -1.7885 0.7704 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5393 -2.1198 0.6995 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9650 -0.4691 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3774 -0.9260 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2008 0.1497 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0919 -1.5638 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 0.6619 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4908 -2.0466 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 -0.0717 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 0.4663 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 2.0675 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 1.8223 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4204 2.5932 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -0.2799 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 0.2347 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1913 -2.7115 -1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 -0.5047 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 1.6210 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 -1.0578 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5677 -0.9389 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0834 0.3632 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5050 -2.0148 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5525 0.4372 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8134 -1.8578 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3352 -0.6166 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 -1.3256 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0348 0.2589 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9561 -0.0678 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3180 -1.6481 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7942 0.9552 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0977 -0.6058 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1640 -0.8368 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5012 -2.4103 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4248 -2.7612 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0942 -1.2004 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 -1.0923 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3638 3.6102 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 -1.2979 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6292 -3.5831 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3013 -2.0144 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1901 -3.0478 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 -2.4001 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 -3.0114 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1490 -2.9627 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9602 1.3628 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5138 -2.6639 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4049 -0.5592 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 16 2 0 0 0 0 4 23 2 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 47 1 0 0 0 0 7 24 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 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 14 2 0 0 0 0 12 16 1 0 0 0 0 13 21 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 46948029 > 0.8 > 1 7 9 16 4 3 15 18 13 17 12 11 2 14 6 8 5 10 > 33 1 -0.23 10 0.14 12 -0.12 14 -0.15 16 0.54 17 0.08 18 -0.14 19 -0.15 2 -0.15 20 0.01 22 0.18 23 0.71 24 0.18 25 0.01 26 0.54 27 -0.15 28 -0.14 29 -0.15 3 -0.57 30 -0.15 4 -0.57 41 0.15 42 0.15 43 0.15 47 0.4 48 0.4 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.5 7 -0.5 > 5.6 > 12 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 2 6 7 22 24 rings 5 8 9 10 11 13 hydrophobe 6 1 15 17 19 20 23 rings 6 12 14 15 16 17 18 rings 6 25 26 27 28 29 30 rings > 30 > 0 > 0 > 2 > 0 > 0 > 1 > 28 > 02CC5EBD00000001 > 89.5514 > 62.672 > 10162869 55 18259703415637549542 10299344 5 18343025475498721874 10411042 1 18412824712279049025 10595046 47 18261958432065040216 11135609 99 18272088366247735535 11181472 205 12252175243506881166 11315181 36 17095537187821645313 11497681 19 18412262800879213527 11534866 41 15482678991379540447 11672396 167 18116708513752024538 12144603 126 18410579449478779001 12236239 1 18336832988005189136 12539745 222 17418377987831464867 13631057 29 18410856529965649473 13692114 37 18410005559986030098 14429380 56 17313108579249414068 1454969 45 18408605850806203122 15198563 99 16878219771412209133 15461852 350 18411420592473647909 15690457 1 18272369784798864887 18681886 176 18410289211682348096 20105231 36 14333414445509575132 21130935 74 18128255585014042690 21267235 1 18408327687802938505 21315763 28 18335986376894395122 21774942 28 12468628405074968031 23389318 12 18335140916238912967 23522609 53 18123504667647245232 23559900 14 18114187496570924705 23569917 315 18059583417475359542 23576562 1 16733834241400370823 335352 9 18260275157684308054 34797466 226 17418099823910944484 3633792 109 17458343044514042909 4073 2 17458925785940619282 4325135 7 18334862705864523982 4461854 278 18131079259644699415 54039377 194 18341328973030324495 57527295 17 17604136027605471177 9953998 17 12967128329335897325 9962374 69 18059850723158826439 > 578.08 29.3 2.84 0.96 26.06 0.6 0.07 -26.18 9.66 3.44 0.52 0.97 -0.25 -2.93 > 1253.318 > 312.6 > 2 5 10 $$$$