53383354 -OEChem-04262421163D 55 59 0 1 0 0 0 0 0999 V2000 2.1137 -1.3134 2.6205 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9671 -1.2124 -0.8011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 -0.0485 -1.1371 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 -0.9793 -1.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5407 0.3862 -1.3859 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 0.4377 0.5663 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 2.0718 -0.3323 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -0.2106 0.7524 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 -0.4046 1.0277 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1165 1.7953 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 -1.8593 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 -0.0892 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 -0.2136 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 2.5829 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 0.8335 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1643 2.3717 1.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -2.2354 1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -2.8261 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 3.9304 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 0.3193 -1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2604 3.7141 2.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3058 4.4947 1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 -3.5783 2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -4.1692 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 -0.0595 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 -4.5453 1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3545 0.9267 -2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8484 -0.0710 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 0.1016 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0346 -0.0620 -2.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2721 -1.2034 -2.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1274 0.0784 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1785 0.2510 -1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2924 0.2394 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6377 0.5465 -2.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 -0.1307 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 1.8260 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 -2.5968 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 4.5487 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4108 -0.3384 1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 4.1497 2.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 5.5393 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 -3.8706 2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5494 -4.9227 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 -5.5909 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6562 1.9529 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7336 -0.1955 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 0.1163 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9642 0.0436 -3.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3727 -2.2037 -3.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9913 0.0688 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2365 0.3710 -2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1435 1.4645 -3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2735 -0.3394 -3.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7008 0.6492 -3.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 20 1 0 0 0 0 4 31 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 27 2 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 45 1 0 0 0 0 27 30 1 0 0 0 0 27 46 1 0 0 0 0 28 32 1 0 0 0 0 28 47 1 0 0 0 0 29 33 2 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 34 2 0 0 0 0 32 51 1 0 0 0 0 33 34 1 0 0 0 0 33 52 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 M END > 53383354 > 1 > 1 18 38 48 17 25 45 28 27 23 51 31 42 36 43 33 39 46 49 50 34 40 41 9 10 47 37 21 29 19 44 20 16 5 30 32 26 6 22 35 24 14 52 2 12 4 3 15 11 7 8 13 > 51 1 -0.19 10 0.12 11 -0.14 12 0.63 13 0.57 14 0.18 15 0.53 16 -0.15 17 0.19 18 -0.15 19 -0.15 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.01 32 -0.15 33 -0.15 34 0.08 35 0.28 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.48 7 -0.63 8 -0.55 9 0.5 > 7 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 4 20 27 30 31 rings 6 10 14 16 19 21 22 rings 6 11 17 18 23 24 26 rings 6 25 28 29 32 33 34 rings 6 6 7 10 12 14 15 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 032E90BA00000001 > 117.9196 > 55.874 > 10165383 225 18041571311712320247 10305334 12 17762299877222514152 10369192 42 17095535023200716463 10673678 19 17530971258847880598 10675989 125 18336838528507882056 10693767 8 17989208109684892071 10721379 63 17315073251498535178 11115154 58 17346330284106837033 11297750 10 17544784647019293602 11421498 54 18268722605697007098 11578080 2 17828501485152829460 11720765 8 17775286096851514080 12202916 173 18202007621223262046 12293681 160 18337408083999620722 12717326 69 12749795604792956461 12788726 201 18197803045729422922 131258 43 18052252895900770330 13149001 5 18195825174202360160 133893 2 17098923538097054066 13540713 4 17981057623846791584 13636023 51 17168420463858809267 13911987 19 18263667133122078438 140371 6 18126872567080195272 14068700 675 16486707883091875496 14400156 260 18126297345640338569 14400156 266 17829887634392401350 14931854 50 18337971003793098404 14955137 171 18263908987004684210 15324884 4 17972327484342836217 15775530 1 17691694797862851536 15961568 22 16225768502196028527 18681886 176 17418371402760343837 20465049 17 18411989087013888619 20775438 99 17773581917993631111 21033648 29 18115589407950070181 221357 26 18272373066180597397 22393880 68 18338231682696845503 23523766 6 17755283588050928419 23536364 44 18269565939721939436 23559900 14 17274813701782504087 25223398 141 17823993431391223387 3380486 77 18259707783735438120 3388396 114 18196677119963392198 3633792 109 17895766102152429766 3729539 64 18263377931705119102 44802255 64 16808175482408337582 513532 50 17846202384860172274 5252454 2 18186794816505428615 6086070 43 18411697725075275483 9658208 31 18116154565437222443 > 674.59 13.8 4.94 2.82 25.11 0.41 -1.09 -2.5 -16.71 -4.99 5.08 -1.75 0.07 0.84 > 1505.445 > 355.8 > 2 5 10 $$$$