71055419 -OEChem-05092413243D 48 51 0 0 0 0 0 0 0999 V2000 1.0700 -1.7199 1.9911 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -0.9864 -0.2692 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2739 0.7439 1.2052 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9319 -0.8323 -0.2620 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3270 -0.2396 1.0868 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 2.2110 -1.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9958 3.2151 0.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 0.7915 -0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 0.2138 -1.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 0.2265 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 0.2379 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 -1.2343 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 -0.8914 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 -2.1913 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 0.9664 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 0.8449 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 0.3545 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5487 -1.3741 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3933 -1.6869 -1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6397 -0.7565 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 -3.5595 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5753 1.0066 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8930 0.7091 -1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 0.3476 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 2.4017 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9126 1.2528 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 -3.0496 -1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 -3.9853 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0494 1.0660 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6293 3.1557 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3610 0.2260 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9775 2.5360 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 1.7620 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 1.7109 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -2.2328 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7665 -0.9927 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6268 -1.1547 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8531 -4.3093 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6148 1.4946 -2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3212 -0.1224 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 2.9082 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7873 1.6194 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4848 2.1108 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6837 -0.7775 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 -3.3780 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 -5.0464 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0267 0.6069 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 4.2250 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 22 2 0 0 0 0 7 32 2 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 22 1 0 0 0 0 9 23 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 3 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 18 1 0 0 0 0 14 21 2 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 27 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 28 1 0 0 0 0 21 38 1 0 0 0 0 23 26 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 29 2 0 0 0 0 25 30 2 0 0 0 0 25 41 1 0 0 0 0 26 31 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 32 1 0 0 0 0 30 48 1 0 0 0 0 M END > 71055419 > 0.8 > 1 22 18 28 26 16 7 12 6 9 23 25 2 17 20 15 24 13 5 29 19 10 8 14 3 11 4 27 21 > 42 1 -0.2 10 0.07 11 0.1 12 0.03 13 0.1 14 0.1 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.15 20 -0.15 21 -0.15 22 0.54 23 0.3 24 0.15 25 -0.15 27 -0.15 28 -0.15 29 -0.14 3 -0.34 30 -0.14 31 1.02 32 0.54 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.34 41 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.34 6 -0.57 7 -0.57 8 -0.6 9 -0.73 > 5.4 > 9 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 donor 6 11 13 16 17 18 20 rings 6 12 14 19 21 27 28 rings 6 15 24 25 29 30 32 rings 7 1 8 10 11 12 13 14 rings > 32 > 0 > 0 > 0 > 1 > 0 > 1 > 8 > 043C383B00000001 > 127.8363 > 45.686 > 10 15 17530963630701282184 10050765 1 18267021644467493713 10411042 1 17979920402887172470 10595046 47 18272928311247181853 12730499 353 18408323276481089618 12788726 201 16988568966094232995 13150687 139 17988933297299131766 13383668 254 16772961469884714978 13533116 47 18130506349297010531 13540713 4 18188788217890922778 14150023 79 18334572439396343778 14202776 33 17131284467695325025 14415360 78 17985543605419055664 14461889 52 17749394788745219787 14856354 85 16988840619098312413 15183329 4 16845568700347857461 15276724 80 18341895135419115005 15324884 4 18044687349689699170 173720 79 15068342311287514163 17980427 23 17313945376249089158 18335252 98 18410858794004179803 18608769 82 18187645851685264481 20157964 124 18413670210349033604 21033648 29 18196079170316785544 21521721 280 18411139134634660491 22149856 69 17968959500439653441 22182313 1 18041578978108033802 23081809 10 17346308273105774253 23516275 137 17488486147000167415 23522609 53 17560815312062086649 23559900 14 18336823177741066632 23569914 152 17040041280536821111 24771293 8 18113899390423178445 24771750 20 17754187688749163861 255183 451 17772482188088128998 2747138 104 17749405745835000289 34797466 226 18342458110640738671 394071 54 18408327687550074993 4073 2 18410014377310794899 4093350 32 18060140920681118405 4098825 35 18272371936740945529 4340502 62 18114178639946894126 44317340 157 18337669698994683757 46194498 28 18341610348162308886 5109719 28 18261115200693464729 53794403 172 17677063458929976101 54076057 127 18342183262935839107 57527295 17 17829344484111535978 6327066 14 18266739276649113228 6669772 16 18407757036599199931 70251023 43 17915470389561571142 > 611.6 19.27 3.79 1.31 36.71 1.53 0.05 -11.93 -1.31 -8.49 -0.39 0.73 0.68 2.11 > 1341.078 > 331.9 > 2 5 10 $$$$