55810221 -OEChem-05072411293D 48 52 0 0 0 0 0 0 0999 V2000 3.2283 0.5136 -0.6227 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2239 -2.1376 1.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 -0.8538 -0.4783 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 -0.6159 0.1644 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 -1.1460 1.3214 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3865 -0.8066 1.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8803 1.4689 -1.1148 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 -2.3251 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 -1.2453 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 0.1615 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 -2.0812 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 0.0206 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9148 1.4442 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5893 -3.6192 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1938 -3.1543 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 -1.3851 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0799 1.6101 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3894 2.5177 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3508 -4.6740 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1936 3.9228 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6546 -4.4409 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7192 2.8493 0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0287 3.7570 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8771 5.2477 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 -0.5273 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6169 0.0508 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9013 0.6056 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0471 0.2604 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2484 0.8389 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2671 1.7320 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0669 2.0111 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 0.8664 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -3.8383 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2175 -2.9978 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5028 0.7859 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4856 2.4081 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9276 -5.6720 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2557 -5.2579 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6267 2.9659 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 4.5850 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 -0.0364 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6131 5.3105 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3897 5.4049 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1584 6.0661 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0322 -0.4365 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1686 0.5944 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1920 2.1948 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0275 2.7008 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 16 2 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 4 16 1 0 0 0 0 4 25 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 25 2 0 0 0 0 6 26 2 0 0 0 0 7 27 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 21 1 0 0 0 0 15 34 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 18 23 2 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 29 30 2 0 0 0 0 29 46 1 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 55810221 > 0.8 > 1 23 27 30 24 18 33 19 29 13 6 26 21 25 3 34 31 11 4 17 32 20 10 22 8 12 2 28 9 14 16 15 5 7 > 43 1 -0.08 10 0.31 11 0.31 12 -0.15 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 0.44 26 0.33 27 0.36 28 -0.15 29 -0.15 3 -0.62 30 -0.15 31 0.16 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.49 40 0.15 41 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.34 6 -0.34 7 -0.62 9 0.09 > 5 > 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 5 1 5 6 25 26 rings 6 13 17 18 20 22 23 rings 6 3 8 9 10 11 12 rings 6 7 27 28 29 30 31 rings 6 8 11 14 15 19 21 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 035398AD00000001 > 96.0419 > 50.781 > 10165383 225 18131077018071671387 10190206 1 18341320155325094999 10369192 42 18339646625423628725 10411042 1 17979915244473220359 10595046 47 18335134358615616682 11101153 10 18047473606316307204 11103572 95 18270953546205710562 11297750 10 17771898600573724419 12013929 112 18267038163528107726 12082328 90 18341893043780273470 12107183 9 18119517748743751522 12522641 68 18271521997035746543 12788726 201 18264757913345683867 12895837 130 18334864921619788512 13248334 5 17619067231969946271 13540713 5 18189879972612726394 13690498 29 18127971012732980198 13757389 114 18271240621392357839 13911987 19 18198900319595576217 14114211 80 18126850396226781401 14202776 33 18341331214195930310 14294032 229 18341897390213141963 14747282 140 18187923950586664261 14790565 3 18196932176448766633 15064981 113 18200860817083128382 15064981 194 17970076745027266127 15152005 290 18338796694044846725 15183329 4 17604701296751476430 15198563 99 18198890591673654951 15289351 153 17972882742949541660 15348495 7 10665217182077293822 15419008 42 17916878924191530374 15419008 91 17774992536833371400 15439362 3 18125160437716276894 15513586 35 17460052878841373245 1577012 14 18260266370218163032 15803439 3 16773223003565595309 15876981 60 18263365952508185141 15890870 6 18340485544179748521 16087824 20 18411695522896834143 16120349 189 18264765468303511485 16126227 98 18340491075902141809 16990350 14 17693660311904860753 16992828 155 17968367957902947965 19427546 20 18412545448244663891 20691028 202 18339636737718336536 21033650 10 18263663864894669910 21120745 212 18265329693946543887 21133410 127 17756710736979990661 21133410 52 18198623432250501319 21927370 108 18050576437295546731 23081809 10 18114457959905219746 23516275 100 17547277265254516632 23522609 53 17895488003020234884 23523766 6 17407670084159505687 23523788 1 12396588364642577248 24771750 20 17986673667307366031 249057 25 17969762207935584722 255183 451 17479728768786843383 3552219 110 17823422776661969079 3610482 184 18114476642559062606 44249763 50 18201990067312023760 44555599 121 18114184177120380588 44880568 143 18341621473241116940 5219985 13 18266739078589682349 563151 97 18334293193375966362 57634706 229 17916885521129492953 6034566 193 18265042549702368269 6058803 2 18189873375617059707 6327066 14 18264766572062653085 636775 72 18264208183765874824 6376802 90 18271816713344461278 6700243 42 17696790943620578798 6703917 75 18201727211356002241 6898599 12 18411135831377418517 7808743 9 18410289177617859081 9896288 288 18408329899801384091 9982175 49 17386582374245131084 > 611.04 20.99 6.33 1.15 48.22 0.2 -0.06 -21.87 2.87 -17.37 1.68 0.72 0.23 -3.13 > 1356.837 > 329.1 > 2 5 10 $$$$