69737895 -OEChem-03292407273D 42 46 0 0 0 0 0 0 0999 V2000 2.6076 1.7086 0.5549 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3780 -2.3550 0.1365 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 0.1684 -0.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 -1.2326 -0.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 2.3146 0.6913 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7632 -0.3923 -0.8847 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 -1.3739 -0.9319 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7302 0.4580 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 0.7581 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 -1.0314 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 1.0068 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8281 -0.4516 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 -0.1581 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1972 -0.3512 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 -0.3902 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4616 -0.1249 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 0.7826 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 1.7171 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 -0.1115 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7005 0.4905 -1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 1.0522 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 1.3810 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 1.9688 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5939 -1.0713 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7109 -2.4237 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9353 -1.3479 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4670 -0.9912 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 -0.4155 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9357 -0.9772 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 1.2639 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9530 2.8037 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 2.6790 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0793 1.6131 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1609 0.7547 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 -3.1401 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 2.7276 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1490 -1.3419 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2343 -3.3665 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5421 -1.8265 2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5101 -1.1827 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5038 -1.8143 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 -1.9808 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 22 1 0 0 0 0 1 32 1 0 0 0 0 2 10 1 0 0 0 0 2 25 1 0 0 0 0 2 35 1 0 0 0 0 3 19 2 0 0 0 0 3 22 1 0 0 0 0 4 14 1 0 0 0 0 4 25 2 0 0 0 0 5 22 2 0 0 0 0 5 23 1 0 0 0 0 6 16 1 0 0 0 0 6 27 2 0 0 0 0 7 19 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 9 23 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 28 1 0 0 0 0 14 21 1 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 31 1 0 0 0 0 20 34 1 0 0 0 0 21 33 1 0 0 0 0 23 36 1 0 0 0 0 24 26 2 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M END > 69737895 > 0.6 > 1 73 37 66 72 68 44 32 31 28 59 30 50 22 70 52 33 48 56 6 77 60 25 53 39 58 36 78 74 8 64 61 35 17 49 67 71 19 47 75 4 7 69 16 5 76 23 43 63 34 26 51 45 79 57 24 54 15 38 2 18 46 55 65 41 62 13 3 29 42 40 10 21 14 9 12 20 27 11 > 39 1 -0.6 10 -0.15 11 0.1 13 -0.15 14 0.23 15 -0.15 16 0.31 17 -0.15 18 -0.15 19 0.41 2 0.03 20 -0.15 21 -0.15 22 0.72 23 0.16 24 -0.15 25 0.04 26 -0.15 27 0.16 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.27 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.4 42 0.4 5 -0.62 6 -0.62 7 -0.9 > 3 > 11 1 1 donor 1 2 donor 1 6 acceptor 1 7 donor 3 2 4 25 cation 4 1 3 5 22 cation 5 2 4 10 14 25 rings 6 10 11 14 15 18 21 rings 6 3 5 9 19 22 23 rings 6 6 12 16 24 26 27 rings 6 8 12 13 16 17 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 04281DA700000001 > 96.5209 > 55.961 > 10280341 67 11531923728585245798 10299344 5 18060703900657144982 11524674 6 18202566215853433295 117089 54 18053107212330735846 12166972 35 18260551130022468452 12236239 1 16916787439980750477 12760667 363 18343581824287901689 13073987 5 18343581820336254696 13533116 47 18272368690041069032 13668630 136 18260550021609201643 13673619 4 18335420166386101972 13685833 64 18411419514151961392 13782708 43 18187640310513015471 13862211 1 18202280307683774837 13885169 127 18335420137181102437 14028597 1 16773805753107753874 14251764 18 17561365105960759688 14556957 393 13334731315477669439 14849402 71 16701449216545259440 15183329 4 17846780727997494364 15348495 7 12822999963488052366 15352257 5 18334860540790141499 15419008 47 17895187814143346757 15419008 91 17750496516218288517 15483637 11 18122062276380552626 15510794 2 18186515518533467131 17134984 74 17894630340858445834 17492 89 18053948351720902654 18335252 98 18260270784896014456 18681886 176 16081368618023503397 19301679 30 17702959032021748732 2026 5 18260827059901442594 20567600 75 18114178631583774063 21033650 10 16516246215094850940 21130935 74 18271807994871683747 21150785 3 16153429454186635990 21267235 1 18343305838917412886 21315759 40 17917711353198629149 21344244 181 18260271845737652522 21365058 113 17894353297439055181 21623969 137 18413393132981322039 21682296 61 18411984633064062015 21792934 111 18130776841758028896 22061861 79 18261108569442612700 2297311 6 17530681014011954429 2303208 19 18186522111371634937 23081809 10 17060334166821523789 23516275 100 14997142430956415286 23522609 53 17843991301295359761 23559900 14 17531525494671237365 23569943 247 18059287665304371095 24771750 20 17536607561895881524 3004659 81 18260825982697132712 33532 11 18412262856856225979 3383291 50 18412540999002177570 34797466 226 17313387867634622812 4169191 19 8646773313486653319 4325135 7 12468632833555034506 437795 51 18259984885808025402 439807 62 18334296440054081314 44880568 143 17240199915366178172 46194498 28 17749105617498981388 465052 167 18343303669626703604 5104073 3 18131068187271004648 54039377 194 18271812264549399294 58083652 198 17704063019628459617 59755656 215 17749104491737313147 636775 8 18337402560978048854 9962374 69 18272076228648752454 999808 66 18261117387559279595 > 520.78 22.26 2.06 1.12 2.03 0.2 0.11 12.23 -0.12 3.07 -0.28 -1.96 0.02 1.51 > 1186.3 > 264.2 > 2 5 10 $$$$