809037 -OEChem-04262400323D 50 53 0 0 0 0 0 0 0999 V2000 -5.5065 0.9982 -0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 -1.1197 -0.6373 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 0.6747 -0.1294 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 2.3599 0.2704 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 -1.8724 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 -2.3370 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6886 -3.0549 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 -3.4392 1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -4.1546 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 -4.6108 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 0.1782 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 1.2213 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 2.0147 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 0.0394 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 1.1641 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2339 2.7564 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 0.7393 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 2.1506 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 0.8307 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 1.4413 -1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9176 0.1557 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4846 0.7749 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4177 1.3855 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1475 1.0522 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1902 0.6517 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3829 -1.2782 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 -2.7216 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 -1.4991 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -2.7131 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 -3.4848 -1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 -3.7944 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 -3.0327 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 -3.8055 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 -5.0104 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 -5.1107 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 -5.3502 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -1.6899 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -1.0096 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 3.8042 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3438 2.7117 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 0.6161 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4712 1.7024 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 0.2355 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4982 0.6805 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8867 -0.9041 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 0.5103 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 1.6025 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0248 1.3968 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 -0.3618 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2619 0.6563 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 37 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 809037 > 0.8 > 1 16 13 9 2 6 18 15 12 10 11 17 14 8 7 5 3 4 > 28 1 -0.36 11 -0.07 12 0.17 13 0.14 14 -0.18 15 0.05 16 -0.11 17 -0.14 18 -0.15 19 -0.15 2 -0.85 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 0.08 25 0.28 3 0.33 37 0.4 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 5 0.37 > 5.2 > 8 1 1 acceptor 1 2 cation 1 2 donor 3 3 4 13 cation 5 3 4 11 12 13 rings 6 15 19 20 22 23 24 rings 6 3 13 14 16 17 18 rings 6 5 6 7 8 9 10 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000C584D00000001 > 67.4568 > 40.713 > 10906281 52 18059308633988558428 1100329 8 18340764935927827096 11421498 54 17489315127247955897 11488393 25 18193004724697849203 12160290 23 17907608030412656519 12236239 1 17346880052832149357 12422481 6 18048628046523588011 12549972 3 17486764445060734408 12553582 1 17187854112788646175 12592029 89 18335697196218880465 12788726 201 17834940246181767146 13004483 165 17619904402251883490 13140716 1 18410853274037339571 13540713 4 17770508839894844472 13583140 156 16734363045615033692 13681431 1 17762886672079785971 138480 1 17834957468831662919 14790565 3 18411138077893766661 14866123 147 18338230578674336466 14955137 171 18048867503698376938 15927050 60 18411980278052321670 16728300 4 17534881010996367682 17138139 8 17627756994354491295 17980427 23 12180120926834682623 18915476 22 18191854648873271389 19427546 20 17904487655785613820 19591789 44 18409727387078942574 20028762 73 18272367624541351575 20197701 30 18411135865863828707 20567600 347 18261396620109387427 20642791 13 17907567374663338534 21033648 29 18337372912254866952 21033650 10 16843636875292425688 21049683 118 18055043674990350297 21197605 99 18265625445442344475 21421861 104 18053111614338969985 21781051 124 18116456845594314898 22224240 67 18411701010999452793 2260408 40 18045814250793141305 22956985 138 17751920211787668914 23558518 356 17612304560748312568 23559900 14 17686045103218566507 23569943 247 17200255646425844294 238918 7 18191609608025563763 249057 3 18334020515008872660 283562 15 18199191694176686848 3178227 256 18409456864231978841 3298306 158 18262232210254627918 335352 9 18413390943418309412 3383291 50 18339923689690920682 340366 18 18187372077464168292 38695281 34 18342735183360126591 404807 14 14758486555831042436 4340502 62 18341905099679477081 5104073 3 18124300856811980592 5265222 85 18261969543367280100 550186 7 16516786092573070901 58260988 521 18114759177997231611 59755656 215 18261112924919479725 59755656 520 18412823620312299084 6138700 20 18267307530639056334 6669772 16 18341335505185322126 81228 2 17759226784381040081 9709674 26 18124591153265887924 > 493.68 9.77 4.83 1.17 2.66 7.91 -0.02 -8.68 0.93 -1.66 0.15 0.8 0.47 0.33 > 1072.513 > 271.7 > 2 5 10 $$$$