46944129 -OEChem-05062402583D 52 54 0 0 0 0 0 0 0999 V2000 -7.5438 0.7326 2.4577 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8001 -1.3987 -1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 1.8116 -0.5057 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 -2.6422 1.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6178 -0.6672 0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 2.5618 -0.6662 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 0.3400 0.0831 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 2.5118 -0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 2.2287 -0.5295 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3375 0.2691 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 0.9589 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 1.4712 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 0.4355 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.0838 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6539 -0.8863 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4616 1.5174 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 -1.1656 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4447 1.0812 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2308 0.7700 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8154 0.8290 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3698 -1.4176 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 -0.4203 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8638 -1.5407 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4406 0.1155 1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7570 -1.0399 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 -2.7251 -1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -2.8644 -1.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1363 3.0592 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9925 -3.6314 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2778 -0.3777 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 -0.5557 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 -0.4558 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 -1.9474 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 2.0435 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 3.4397 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9883 1.6691 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1294 -2.4364 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6969 -1.5591 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0163 -3.4326 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2634 -2.9503 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 -2.6337 -3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 -2.1632 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 -3.8803 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9765 3.7194 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 3.5426 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5453 2.9583 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 -4.5470 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7386 -3.3023 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -3.8470 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1914 0.6861 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -0.9829 2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 -0.6251 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 21 1 0 0 0 0 4 29 1 0 0 0 0 5 22 1 0 0 0 0 5 30 1 0 0 0 0 6 16 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 31 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 23 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 25 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 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 46944129 > 1 > 1 16 11 17 25 12 8 13 5 22 14 24 21 15 2 9 4 18 26 20 6 23 19 3 10 7 > 37 1 -0.18 10 0.05 11 0.23 12 -0.24 13 -0.15 14 0.12 15 0.08 16 0.71 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 -0.15 24 0.18 25 -0.15 26 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.15 32 0.37 33 0.15 34 0.15 35 0.27 36 0.15 37 0.15 38 0.15 4 -0.36 5 -0.36 6 -0.57 7 -0.55 8 0.3 9 -0.71 > 9 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 8 9 11 12 13 rings 6 10 15 19 23 24 25 rings 6 14 17 18 20 21 22 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02CC4F8100000001 > 115.3762 > 55.834 > 10299344 5 18342181085202543849 10595046 47 18408886235183220772 10939801 23 18198908200058210708 11135926 11 18336819909650379852 11524674 6 16917350355236648951 12107183 9 18272378560055393489 12236239 1 18341055194007227857 12422481 6 18272655598046089487 13533116 47 18408045113077424600 13551218 46 18410575063758337959 13782708 43 17095515142202784354 14394314 77 18343584040849865817 14840074 17 18410293631757498831 15001296 14 18334571365185196634 15183329 4 18411131450458581063 15250474 111 18341884238596273678 15276724 80 18335420175413756941 15461852 350 13334737951111840312 15537594 2 18409168848251905335 15685185 35 17391930532226564932 15799311 1 18342748433044441502 16110190 28 18413390943038436015 17492 89 18191865626909737330 17780758 139 18060418011208408937 20554085 129 16558475184964750139 21267235 1 18334581205455801464 21403212 168 18272657806302325193 220451 1 18342461464635760685 22149856 69 18340212899433791760 229767 44 18272649056737311207 23516275 137 18056508121379090594 23522609 53 18197524958950250417 24771750 20 16447876645086594781 3044373 193 14924514164403006308 312425 54 17917987282834854483 314194 84 18408885165435339528 3680242 22 18412270523388628327 4073 2 18193840581167842216 46194498 28 16443347619262640580 5104073 3 18269270171373473976 513202 73 18187362074453180261 6176135 31 18202003222528086158 7226269 152 16917077655289417945 9953998 17 17989198261535391362 999808 66 17967259693727264915 > 574.97 21.15 3.36 1.43 0.07 1.37 -0.33 3.5 -9.62 2.92 1.38 -1.74 0.34 -3.34 > 1225.931 > 323.5 > 2 5 10 $$$$