71193323 -OEChem-04262411213D 44 47 0 0 0 0 0 0 0999 V2000 4.4548 2.5580 0.9992 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8788 2.2837 -0.4736 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 1.6546 1.5780 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2018 0.4095 0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4384 -0.1017 0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0578 -0.7949 0.7267 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 -0.0971 -1.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 0.5099 -2.9159 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -0.9346 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9413 1.2369 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 -0.2740 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7376 -0.9287 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3432 1.1265 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2116 -0.0093 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -0.1840 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 -0.7110 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 -0.6248 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 -0.8824 1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0758 0.0628 -1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 -0.5218 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2425 -0.7063 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0579 0.3345 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 -1.9507 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4299 0.1309 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 1.6816 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1709 -2.1543 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9864 -1.1135 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0030 -1.9704 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4338 -0.5295 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9703 1.8390 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2972 1.7539 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7256 -1.4401 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4536 -1.4522 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7673 2.1253 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3285 0.6275 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6483 0.3247 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1399 -0.9159 2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 -1.2225 2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 -2.7733 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2894 0.1375 -3.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2955 0.6997 -3.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 0.9254 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -3.1232 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0545 -1.2724 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 17 1 0 0 0 0 6 20 2 0 0 0 0 7 19 2 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 38 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 39 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 71193323 > 0.8 > 1 9 12 3 7 5 8 4 11 10 6 2 > 34 1 -0.34 10 0.37 11 0.1 12 0.28 13 0.28 14 -0.15 16 -0.15 17 0.31 18 -0.15 19 0.41 2 -0.34 20 0.62 22 -0.14 23 -0.15 24 -0.15 25 1.16 26 -0.15 27 -0.15 3 -0.34 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 5 -0.84 6 -0.62 7 -0.62 8 -0.9 9 0.37 > 4.2 > 9 1 4 acceptor 1 5 cation 1 8 donor 3 6 7 20 cation 3 7 8 19 cation 6 11 14 15 16 17 18 rings 6 21 22 23 24 26 27 rings 6 4 5 9 10 12 13 rings 6 6 7 15 17 19 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043E52EB00000001 > 97.2765 > 45.844 > 10090160 65 16702306724288327815 10165383 225 18261961860071649132 10906281 52 16371588998093533971 11045977 3 18335423486506169579 11089746 13 18410008819332541211 11646440 116 17749118768630662641 12107698 1 18272088258024162024 12166972 35 17967540086166754645 12236239 1 17132112446673089134 12553582 1 15791726429775247230 12616971 3 17632570561286082901 12741549 16 18260822671483732084 12788726 201 14851880322754941485 13533116 47 18410858737415490914 13583140 156 18058452186642800019 13782708 43 18261108547731029515 13862211 1 16515686637022656675 14170010 4 18272086098383053706 14341114 176 18341897385401001758 15131766 46 17985254425587435320 15183329 4 18201723933488892337 15348495 7 18336830887513013035 15475509 8 17023475126896579063 15849732 13 17346597452990050238 17349148 13 16732986440298512903 173720 79 16559030484658277366 17844677 252 18341338816499007745 1813 80 17702117885317624750 18222031 100 16588025727358917399 19141452 34 18041001764668715099 19319366 153 16415195646357062959 19377110 9 16056610828654111755 20157964 124 18201720656507901370 21033648 29 18187925122499961176 21267235 1 18130793305411951502 21285901 2 17314235466577624830 21641784 216 16343439353250135825 21781051 124 15984548926431410967 23402539 116 17676206866768664599 23522609 53 14057580981583876687 23536379 177 18342739585759925923 23559900 14 18186805789608461690 23569914 2 17619292841927990033 23569917 315 15913331286072736975 23569943 247 17533493426853324427 23622692 88 17918275342397226574 2838139 119 18130501960205126001 335352 9 16660371385407678591 3383291 50 17241056517530946835 3411729 13 16734123429848279828 3472631 163 15194992908391831128 34797466 226 18342741827901490571 397830 11 18265337381579119763 4073 2 18114749338153823434 4325135 7 16630527315508884673 4340502 62 18059859450026392175 469060 322 14620531020678096899 59755656 215 17821729395025652043 7495541 125 17560517408613824899 > 508.03 16.28 1.79 1.51 15.48 0.55 0.49 -0.95 -1.63 -1.95 -0.3 -0.25 0.36 1.92 > 1127.395 > 272.4 > 2 5 10 $$$$