58631841 -OEChem-03292406393D 48 50 0 0 0 0 0 0 0999 V2000 -1.4140 1.4905 -0.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5494 1.6265 -1.6796 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4152 -0.3511 1.8553 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 -1.0344 -0.5913 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 0.1546 -0.3686 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 1.6090 0.6305 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6973 1.9133 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 2.6068 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 1.4139 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6769 0.8735 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 2.5397 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 3.2874 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 3.7378 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 1.5646 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 1.7356 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9793 1.0761 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 -0.3392 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 -0.9978 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 -2.2763 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 0.3784 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9313 0.0657 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 -1.3496 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5808 -1.1471 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6548 -3.4250 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 -2.3270 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 -4.6246 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0211 -3.5263 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 -4.6752 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 3.5016 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6462 3.8975 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 4.7623 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 0.0887 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 2.2751 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 2.3329 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1982 1.5372 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2756 2.0108 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 -0.5213 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9168 0.5009 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5758 -0.2005 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9451 0.2227 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 -2.2936 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3219 -1.9338 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -3.4047 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 -1.4677 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -5.5190 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -3.5679 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 -5.6093 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 -1.2092 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 14 2 0 0 0 0 3 20 1 0 0 0 0 3 48 1 0 0 0 0 4 18 2 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 58631841 > 1 > 1 21 40 24 41 45 26 47 35 51 33 23 12 49 25 53 27 10 50 13 37 31 48 8 43 46 34 38 36 9 54 3 44 52 20 32 17 19 16 11 18 29 4 39 42 14 28 30 7 5 15 22 6 2 > 44 1 -0.28 10 0.05 11 -0.11 12 -0.15 13 -0.15 14 0.62 15 0.3 16 -0.15 17 -0.15 18 0.54 19 0.09 2 -0.57 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.37 35 0.37 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.4 5 -0.54 6 -0.73 7 0.09 8 0.09 9 0.12 > 9 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 5 1 7 8 12 13 rings 6 10 16 17 21 22 23 rings 6 19 24 25 26 27 28 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 037EA6A100000001 > 68.2649 > 50.752 > 10074138 170 17980734328826332842 10616163 171 18266751177507163557 10939801 23 18263640831291153176 1100329 8 18123190374898323757 11719270 70 18409443683045658925 12788726 201 17975138957360638006 12838863 1 18338220678837853627 12839892 36 18337101281358211304 12930653 34 18268147569679942581 12969540 37 17975977562040521222 13140716 1 17981042238852372636 13402501 40 18410577305614942713 1361 2 18267306620327477259 13773456 30 17975112276628747885 138480 1 18121787123399710943 13911987 19 18262811794917619757 14117953 113 18410294713999664941 14178342 30 18338522915243686244 14790565 3 18266192805894765853 14863182 85 18336000717257739165 14866123 147 18339631331113711322 15328829 1 17677622028902926684 15403338 16 17168966937805675491 15475509 84 17541667548222961739 16728300 4 17896015703274939034 17818456 19 18264484160824957902 18681886 176 18261117421793125476 19591789 44 18339090293634638758 19930381 70 18409453562230263843 20028762 73 18271806860398866118 20775438 99 17540215824118715725 21304304 249 18408602565546403862 21796203 349 17830210082882369497 22113638 7 18193560188754946589 22393880 68 18197230139118968844 22956985 138 17974285426773511914 23559900 14 17978786805659579957 238918 7 18343306980793651470 338550 245 18335704983274065476 373842 8 18335415712731954218 3882209 13 17613684078838058511 392239 28 18342741840364496929 4403749 210 18336529565746375464 463206 1 18125725836560166511 5309563 4 18338812169339203587 5486654 2 18339931518540244276 9709674 26 18050012086917918735 9896288 288 18128820737921975784 9981440 41 18408327683481812171 > 542.79 11.27 5.9 0.99 0.38 5.7 0.1 -4.09 3.74 -0.23 -0.61 -0.82 0.01 0.24 > 1172.703 > 295.4 > 2 5 10 $$$$