54742999 -OEChem-04242422143D 70 72 0 1 0 0 0 0 0999 V2000 -1.7234 -2.6931 1.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 1.9532 -0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -3.7742 0.4782 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -1.5383 -2.8226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 -1.4615 1.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 2.2974 2.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -1.8653 -1.6214 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 2.8993 -2.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 0.2249 0.7247 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6992 -0.4933 0.6706 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0177 -1.7478 -0.8758 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6484 -0.4532 -0.2911 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5149 -1.9614 1.1812 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2145 -0.4729 -0.7992 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5906 1.7349 0.4799 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5318 -2.6255 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2367 -1.2832 -1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9663 -2.5051 -1.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 -0.7154 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -2.0506 2.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 -0.9082 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 2.3032 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 2.4714 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 -0.0074 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 2.8022 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5626 2.5780 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 -0.1033 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 0.3292 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 3.4571 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9489 -0.4224 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4054 1.0318 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9647 0.3277 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6672 0.5842 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2689 0.0178 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8343 1.2854 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3270 0.7844 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0627 0.1129 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -0.0352 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 0.1875 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 0.4914 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 -2.8952 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3246 -1.8623 -2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 -3.3646 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 -3.0880 3.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 -1.6935 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 -1.4833 3.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7161 2.2239 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 2.2671 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 3.5561 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 -3.5956 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 -0.6721 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 0.9089 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 0.7355 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5548 -0.5856 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 0.9795 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 1.8715 2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 4.5024 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2234 3.4399 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3827 2.9539 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2864 -1.2712 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1989 1.9638 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6363 1.1810 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8789 -0.3426 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6074 -0.8336 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5426 2.2067 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5623 1.5432 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3234 0.6298 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8522 0.1258 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0555 1.1788 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9162 1.6254 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 50 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 19 2 0 0 0 0 6 22 1 0 0 0 0 6 56 1 0 0 0 0 7 21 2 0 0 0 0 8 26 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 14 40 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 34 36 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 54742999 > 1 > 1 34 51 30 11 42 44 59 57 22 31 29 9 58 60 20 39 17 54 24 46 48 28 37 36 32 55 18 47 35 56 27 53 40 23 49 33 41 45 52 15 14 43 10 19 8 50 2 26 16 21 5 13 25 3 38 4 12 7 6 > 39 1 -0.68 11 0.12 12 0.06 13 0.34 14 0.12 15 0.42 16 0.45 17 0.45 19 0.45 2 -0.43 21 0.49 22 -0.06 24 0.06 25 -0.12 26 0.71 27 -0.14 28 0.14 29 0.14 3 -0.57 30 -0.15 31 -0.29 32 -0.15 33 -0.29 34 -0.29 35 0.14 36 0.14 4 -0.57 5 -0.57 50 0.4 53 0.15 56 0.45 6 -0.53 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.57 8 -0.57 > 9.2 > 13 1 1 acceptor 1 1 donor 1 14 anion 1 3 acceptor 1 35 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 5 2 15 22 25 26 rings 8 9 10 11 12 13 14 16 17 rings > 36 > 6 > 1 > 3 > 0 > 0 > 1 > 99 > 03434FD700000001 > 94.3069 > 65.979 > 10165383 225 17821722854032884115 10906281 52 18339376239445359968 11421498 54 17095523929864166121 11578080 2 17202226031038198248 12293681 4 18408890659263091715 12422481 6 18270380734030898913 12788726 201 18411691076597523272 13140716 1 18267295611519091571 13726171 33 18127697024353979817 15131766 46 15120946375234553512 15219462 58 16300927676633283688 1601671 61 18059852861709589815 16945 1 18270946977960504759 20691752 17 18116971455563939837 22121540 332 16701167561575216497 24771293 8 18412266125785053261 3178227 256 17967825955258434721 350125 39 18412541024829769424 469060 322 17823430313928549541 513532 50 16630257935276443093 57527306 92 18412825793977447681 57527452 28 17274546562695179406 58260988 393 17749385919126595988 70251023 43 17840603508369978903 > 693.91 14.71 3.75 1.87 7.21 0.51 -0.33 6.36 3.22 -0.53 -0.21 -0.51 -0.49 -0.05 > 1479.137 > 381.4 > 2 5 10 $$$$