3235799 -OEChem-04182414023D 39 42 0 0 0 0 0 0 0999 V2000 3.4656 -2.4421 -0.0373 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -0.8388 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 2.4599 0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0529 -0.7806 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 -0.3629 0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -2.4329 -0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 -2.1534 -0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 -2.9643 -0.1084 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 0.0962 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2315 -0.8996 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 1.4461 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -1.6738 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 0.3248 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 -0.5927 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 1.7589 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 -0.9220 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9777 0.7511 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3187 0.3671 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6018 -2.1355 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 1.5237 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9878 1.5898 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8681 2.7464 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 2.7795 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 2.9962 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4715 -0.6412 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3544 -1.3742 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3396 2.7967 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 -3.4358 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 1.0102 0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 1.5431 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 1.6974 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 3.6730 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7822 3.7323 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8443 2.2220 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 3.7840 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1665 3.4324 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8222 -0.1054 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8390 -0.1956 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8929 -1.6506 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 18 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 19 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 21 31 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 3235799 > 0.8 > 3 85 70 63 24 37 35 1 88 91 77 2 83 46 16 47 65 10 34 5 45 96 11 9 72 51 27 80 43 53 57 60 33 7 93 84 19 41 61 74 38 42 25 86 44 4 26 69 54 59 52 82 12 87 17 56 78 49 58 89 95 6 75 71 81 36 21 22 50 15 18 68 62 31 32 20 23 79 28 55 92 94 40 64 76 66 8 67 73 90 39 48 29 14 13 30 > 33 1 -0.08 10 0.04 11 0.08 12 0.46 13 0.05 14 -0.15 15 -0.15 16 0.43 17 -0.15 18 0.08 19 0.56 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 26 0.15 27 0.15 28 0.4 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.36 5 -0.57 6 -0.57 7 -0.34 8 -0.34 9 0.23 > 5 > 9 1 3 acceptor 1 4 acceptor 1 6 donor 3 5 6 12 cation 3 6 8 19 cation 5 1 5 9 10 12 rings 5 2 7 8 16 19 rings 6 13 18 20 21 22 23 rings 6 9 10 11 14 15 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00315FD700000003 > 82.5515 > 45.806 > 12107183 9 17904757787247027346 12596602 18 17385722529875321611 12633257 1 18261661594095884394 12788726 201 17417534592538735600 12925494 130 18123187901599373217 12978246 48 18409451400980979904 13402501 40 18411417302054341504 13583140 156 17458062660010535387 13785724 45 17619063933166603098 14251764 38 18336271222782493340 14341114 176 18410296917169973316 14466204 15 18410847794571706248 15196674 1 18339360760246023137 15320467 1 18411136913820882024 15419008 145 18189321395805677352 1601671 61 18410011027547053188 16760501 71 18410015437687357347 17844677 252 18341338777644153667 18608769 82 18340768260100885915 19611394 137 18042700570737737379 21315764 268 18335133177061357740 21421861 104 17823967954262103810 21623110 236 18412832357125306449 221357 26 18272651246721550304 23227448 37 18413107273080223199 23559900 14 18342171159290367306 245318 6 17823998902963093076 2838139 119 18342450444029130662 335352 9 18411138027045047886 338550 245 18334862740008569420 3388396 114 17191769989033509220 350125 39 18410575114738405993 3545911 37 18411982477064280410 3680242 22 18263923246522349314 392239 28 18261968426733889963 4325135 7 18273210907373731351 474 4 18040436628734578538 5081480 168 17341852986916917206 5104073 3 18262243201297725467 513532 50 18130518444389075590 53794403 172 18262527025342439596 6328613 192 18261964037567502532 6371009 1 18337941359601974573 7808743 9 18411695504365998338 9981440 41 18335424547701273891 > 480.81 14.41 3.67 0.65 2.24 0.55 0.05 3.95 -0.69 0.17 0.3 -0.14 0.17 -0.33 > 1053.473 > 264.5 > 2 5 10 $$$$