44434949 -OEChem-04262413193D 44 46 0 0 0 0 0 0 0999 V2000 -2.9420 -2.2549 0.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6840 2.8451 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2567 -0.9459 -0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 0.0623 -0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6220 3.8092 -0.2603 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6963 -2.2797 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 -2.2734 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 -0.9817 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3310 0.3677 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5965 -2.1528 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -2.3879 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 -2.2616 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -2.1469 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9863 -2.3820 -1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 1.1778 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7134 0.8199 1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 2.4399 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2895 2.0821 1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4834 2.8920 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 -1.0315 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9683 -0.9937 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 1.3948 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5929 0.2466 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4537 1.2501 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4516 2.7043 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 -2.9512 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 -2.7132 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0054 -1.4022 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 -1.6545 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 -0.3403 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 -2.0634 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 -2.4803 -2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 -2.0536 2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5966 -2.4720 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2296 0.8381 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5664 0.1997 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2515 3.0708 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5867 2.4345 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9318 3.8748 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5498 -1.8989 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6753 0.2947 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7651 2.0743 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 3.7805 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0308 4.7371 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 25 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 20 2 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 44434949 > 1 > 1 78 71 74 94 68 64 4 36 53 76 14 5 54 23 34 48 43 20 50 8 91 45 42 97 80 82 16 73 93 104 84 2 83 103 96 15 31 21 49 10 106 66 89 56 109 100 7 101 44 33 95 27 3 87 47 57 107 85 105 99 98 46 22 51 86 19 102 110 81 29 9 12 92 111 38 70 6 75 11 24 32 37 90 28 63 52 59 79 18 62 69 77 108 30 41 72 25 60 39 35 88 17 26 61 55 112 58 40 67 13 65 > 40 1 -0.17 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.39 21 -0.15 22 0.09 23 -0.15 24 0.16 25 0.54 3 -0.9 30 0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 5 -0.8 6 0.41 7 -0.14 8 0.41 9 -0.14 > 7 > 7 1 2 acceptor 1 3 cation 1 3 donor 1 5 donor 6 4 20 21 22 23 24 rings 6 7 10 11 12 13 14 rings 6 9 15 16 17 18 19 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A6060500000001 > 75.8287 > 35.522 > 10883706 163 18113894983275244445 12107183 9 18188478100547325122 12422481 6 17531241747477116188 12633257 1 16371008563718796830 12857493 111 17759245485191672787 12895837 130 18340770458696392782 12975358 362 18192449480412271881 13911852 28 8430015556895193211 13911987 19 17275390923475088271 14202776 33 18059567061875341023 14251764 30 9439400224789677960 14251764 75 18268437841150381521 14429114 114 18338515210367645905 14565420 104 18041560239292425987 14617042 71 18198630931037002009 14739800 52 18334286544333757554 15198563 99 17768804613271356055 15519825 34 16299251132228635825 15575132 122 18342741823063145849 15979999 66 17553494578871863030 19438510 23 18261111854944999066 20058555 10 18411138017621786541 20691028 202 18410572838712181469 20715895 44 18412261714795468826 21302155 148 18409449210869133028 21307412 95 9871478578080723275 21585482 111 18261393308711240916 22122407 14 17970073451288438368 23191077 185 18341038675146919239 23559900 14 17910113512913577887 25122255 55 8862950489246128342 270888 7 18411135827056239494 2748736 6 18410002239289942364 2838139 119 18341326725907879566 2916195 48 18408887321762409115 3472631 163 18338517418122832399 34797466 226 17989213599154262471 3862424 121 12606825033933474909 44249763 50 17630877404053753034 474113 269 11386660654526925481 5104073 3 17894630327082344810 5219985 13 18342457053968449438 59682541 52 16773803546042358598 60123966 16 17917155988268775150 636775 72 18195244649628652104 6712543 237 14779269692086422385 7808743 9 18410289194940490843 > 487.81 19.49 4.47 1.1 10.59 2.16 0.04 23.23 0.82 -2.44 -0.32 1.34 -0.19 0.56 > 1052.874 > 265.8 > 2 5 10 $$$$