70208365 -OEChem-04262418473D 61 65 0 1 0 0 0 0 0999 V2000 3.9393 0.5186 0.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1361 2.6304 0.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7992 -0.9250 2.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 0.6434 -0.8865 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 -2.4159 -1.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7227 0.4417 0.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8666 -1.6116 -1.3198 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1615 -0.2643 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8191 0.8120 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9448 -1.5425 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 0.2369 -0.9345 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0775 0.2764 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2373 -1.9849 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0491 1.4884 -1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 0.3294 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 1.3872 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 -0.9419 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 -1.1865 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 -0.1100 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3633 1.1711 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 -0.3932 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6280 -0.3167 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 0.6431 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4438 0.6566 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2536 -0.3224 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7433 -0.6309 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4614 -1.1218 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5854 1.6025 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9519 1.6282 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 -2.5617 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1376 2.9414 1.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9949 -1.0780 1.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8487 -0.5018 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1217 1.1683 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1064 1.6811 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 -2.3479 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 -1.3856 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 -0.5499 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8524 0.0638 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4797 1.0487 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0278 -2.8577 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9737 -2.3010 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6650 -1.2560 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 2.3702 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1336 1.7186 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8583 1.3646 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 -1.7714 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 2.0127 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0686 1.5039 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6087 -1.0670 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1533 -1.9691 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5277 0.9977 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1853 2.3497 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6036 2.3754 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 -3.5545 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 3.9645 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 2.2642 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 2.8811 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4208 -0.2806 2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7351 -1.3625 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8214 -1.9459 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 31 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 4 49 1 0 0 0 0 5 18 1 0 0 0 0 5 30 2 0 0 0 0 6 24 1 0 0 0 0 6 26 1 0 0 0 0 6 52 1 0 0 0 0 7 21 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 48 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 32 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > 70208365 > 1.2 > 2 40 36 60 14 6 68 57 52 67 32 46 20 7 30 5 16 51 13 25 34 24 29 42 61 39 49 21 19 59 58 66 38 28 1 41 50 35 56 62 63 37 33 48 47 17 54 11 18 23 8 45 31 43 4 65 12 53 64 26 3 44 10 15 22 27 9 55 > 36 1 -0.36 11 0.28 12 0.27 13 0.27 15 0.08 16 0.08 17 -0.15 18 0.31 2 -0.36 20 -0.15 21 0.41 23 0.1 24 -0.15 25 -0.15 26 -0.33 27 -0.15 28 -0.15 29 -0.15 3 -0.9 30 0.47 31 0.28 32 0.18 4 -0.6 43 0.36 47 0.15 48 0.15 49 0.4 5 -0.62 50 0.15 51 0.15 52 0.27 53 0.15 54 0.15 55 0.15 6 0.03 7 -0.62 > 7.2 > 14 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 6 cation 1 6 donor 3 4 7 21 cation 3 5 7 30 cation 5 6 22 24 26 27 rings 6 15 16 17 18 19 20 rings 6 22 23 24 25 28 29 rings 6 3 8 9 10 12 13 rings 6 5 7 18 19 21 30 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 042F4B6D00000002 > 104.6016 > 71.316 > 10 15 18409731767871653606 10050765 1 17984413311691232828 10162869 55 17917704722143638245 10299344 5 16950565475718561600 10429389 143 12751231524055590690 11135609 187 12607397798055310262 11456790 92 18272646823343300440 11646440 116 17846500322373084656 12035758 1 18273208699459698260 13008946 113 18123746719952654440 13383668 1 17968090950662915043 13540713 5 17984412216411210828 13560911 43 18342178869005389641 13668630 136 14851611011942991651 14415361 349 13984665871238753801 14849402 71 18059293283016034545 150020 25 10087638212882674354 15131766 46 17316778865027801660 15183329 4 17917713496044814860 15247644 1 15140959548291300568 15352257 5 16732700528293746442 16991971 28 13045952312924275011 16994733 274 14764348215010897299 18608769 82 18333734641505251659 19315958 150 18202278101347535790 19611394 137 18041289858949346609 19841028 212 17677886822142374450 20105231 36 18187366485738826706 2026 5 14274558610989223016 21424621 283 15554456175540294663 21756936 100 16559032693231641295 21781051 124 18262533532507913302 22149856 69 18059309651083021705 22224240 67 18272936033619544071 24771293 8 17275091861013144856 3009799 131 9943806668805356167 3178227 256 18342179972478966577 335352 9 18272645766781325964 4093350 32 16056605313894816950 4516262 110 15266790902233325737 4625314 4 17022904571262698613 5028188 123 14923943410520394350 504579 68 10375874100083919056 5104073 3 18057878237399407370 5385378 56 17917718958948219143 5758199 1 16559032679581952199 5937810 71 10231769885824559211 6081469 158 16805321111361696591 6679774 75 18334847338535824018 > 621.9 25.95 2.33 1.64 9.79 0.25 -0.36 -4.93 -15.5 -1.2 -0.03 0 -0.21 0.78 > 1362.471 > 335.2 > 2 5 10 $$$$