72676148 -OEChem-03282408233D 66 69 0 1 0 0 0 0 0999 V2000 -4.9898 0.5408 1.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5004 4.3775 -0.4782 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4914 1.5323 -1.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 -5.8518 -0.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0561 2.2420 0.2612 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 1.6449 0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -1.3532 0.1277 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.9273 0.5642 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 0.7939 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 2.0440 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 -0.3580 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 1.1080 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 0.4613 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 1.1483 0.4207 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3249 -0.1509 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 2.0936 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 1.4959 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 -1.7567 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 -2.3500 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 1.2549 1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3074 3.4473 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -2.5857 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 1.3810 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2194 -3.7196 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6532 3.5854 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 -3.9568 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 -4.5146 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 4.9491 -1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 0.6066 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5652 -0.8516 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5678 -6.3628 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -1.8224 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 1.9178 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 2.9543 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 1.4903 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 0.1767 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -0.5103 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 0.3729 2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 1.2032 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 2.1887 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4863 3.0942 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 2.4787 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 1.2042 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -1.4888 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 2.2979 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 0.8497 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 -2.1785 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2369 -4.0902 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4467 3.4541 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7513 2.8192 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 -4.5850 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4364 0.6255 2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6986 0.7708 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7525 5.0541 -2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 5.1082 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6836 5.7486 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9570 0.8272 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7475 1.2615 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0123 -1.0572 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6254 -1.0314 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 -7.4408 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -5.9409 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0556 -6.2323 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6207 -1.6375 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0238 -1.7422 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3122 -2.8518 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 52 1 0 0 0 0 2 21 2 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 44 1 0 0 0 0 8 23 1 0 0 0 0 8 29 1 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 M END > 72676148 > 1 > 1 16 6 35 30 24 23 5 11 17 31 26 14 27 19 28 32 21 8 33 18 29 25 9 15 10 22 34 20 7 3 4 12 13 2 > 32 1 -0.68 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 19 -0.15 2 -0.57 20 0.28 21 0.57 22 -0.15 23 0.69 24 -0.15 25 0.06 26 -0.15 27 0.08 29 0.3 3 -0.57 31 0.28 4 -0.36 44 0.27 47 0.15 48 0.15 5 -0.66 51 0.15 52 0.4 53 0.37 6 -0.66 7 0.03 8 -0.73 9 0.18 > 9.6 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 5 7 11 15 18 19 rings 6 18 19 22 24 26 27 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454F33400000001 > 72.6003 > 71.222 > 10165383 225 18271537407547800753 10290309 65 18196662791615616198 10483366 6 18339343263488445151 11763715 3 17828784059218895340 12160290 23 17914875738137676003 13140716 1 18198360493671989619 13540713 4 17683538234578826681 13642711 20 17763461712651340550 13757389 114 18123497087387981957 14028597 1 17416417458839109193 14866123 147 18271251641629781115 15042514 8 18267027330676678563 15230672 131 18265333907737008510 15250474 111 18336827623833791966 15361156 5 18115600382566911680 15439362 3 17472413257912061461 16628084 112 18410283714383425335 16728300 4 17895750682359721594 16988056 13 16821069106473264708 19958102 18 18412262822617482452 20600515 1 17985004827551800017 20771845 38 18270688549805068787 20775438 99 17333887291662359757 21033648 29 18269822164908125344 21703447 108 17838609317100684880 22223350 30 18128818740450297817 23559900 14 17987820565656958612 255183 313 18270419281525709627 3298306 158 18198340659222463404 38695281 34 18265893545526118626 4017518 198 18122902032949720470 4409770 3 18336538395882079373 508706 21 18271816743720202478 5265222 85 18337122211319355260 532947 4 17907859496737388518 6669772 16 18125156030973998789 70251023 43 17400360547520474435 7970288 3 17763742496376335398 9981440 41 18264488382424843497 > 615.14 10.6 8.12 1.3 21.5 12.12 -0.16 -5.94 -1.05 -10.6 4.12 -0.61 -0.91 0.24 > 1304.627 > 341.5 > 2 5 10 $$$$