54720060 -OEChem-05062417543D 41 42 0 0 0 0 0 0 0999 V2000 1.3175 -2.2315 0.7034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 -1.3812 -2.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 1.4520 -2.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1450 0.9000 0.8976 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4992 -1.3507 0.1293 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 1.5151 -1.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9775 0.0046 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9403 -1.0091 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7904 -1.9999 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2849 1.9134 2.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1516 1.5688 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 -0.4292 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 -1.1025 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 -0.3200 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 -1.0033 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 0.9348 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 0.9189 -1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -0.8751 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1544 1.6249 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9053 -0.1892 1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 1.0592 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9916 0.3164 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 -0.4963 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0778 0.6292 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8057 -0.5133 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8847 -1.5649 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8909 -2.5640 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8091 -2.7154 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 2.5868 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2201 2.4583 1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3217 1.3716 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1663 2.0049 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4284 0.8334 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9170 2.3505 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 -1.0552 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1926 2.4272 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 -1.8473 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 2.5996 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.6320 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0538 1.5902 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4636 -2.6201 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 41 1 0 0 0 0 2 13 2 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 35 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M CHG 1 4 1 M END > 54720060 > 0.8 > 1 14 40 7 21 11 23 39 3 36 31 24 37 10 4 34 27 25 16 18 32 8 26 35 22 29 20 15 5 2 9 28 38 17 19 6 33 30 13 12 > 28 1 -0.53 10 0.5 11 0.5 12 0.03 13 0.62 14 0.03 15 0.05 16 0.12 17 0.62 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.45 3 -0.57 35 0.37 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.96 40 0.15 41 0.45 5 -0.73 6 -0.55 7 0.5 9 0.3 > 6 > 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 6 14 16 18 19 20 21 rings 6 6 12 14 15 16 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 36 > 0342F63C00000001 > 53.6664 > 45.698 > 10042902 136 12252485379027172961 10498660 4 16845299323797959651 105312 117 16702302373285853917 10674148 151 18340217358427249380 10928967 22 11314603081584584281 11089746 13 17917419947777657480 11552529 35 17899977436838355658 11961588 58 14764051390063260914 12107183 9 18196369217314853227 12422481 6 18188481376757538528 12596602 18 17967816076432909393 12633257 1 17603588564412497371 12670546 177 11383841471256114993 12969540 114 14620796015495208264 13103583 49 15430326793765068073 13140716 1 17391623764265632712 13257819 101 16774077379856004920 13583140 156 16343134861438332918 14178342 30 18114752645605857579 14251758 9 18341897351015123814 14251764 30 13840269182400610481 14251764 38 17703224135090160081 14790565 3 17679877182553489156 14951699 99 18129656543053289704 14957384 54 17774998041736180592 15163728 17 17131285575369066227 15188451 53 16154284926748340307 15209294 21 18411697716194949763 15238133 3 18409739468869529372 15475509 8 18265354888340559172 15475509 84 18194109734263585408 15527383 91 17676204684292009084 16945 1 17825644898351274636 17980427 23 18342458175350221333 1813 80 15791732983832213310 193927 3 14634864236871504482 20739085 24 17821733849069898172 21054139 6 9439411216012240008 221357 26 10519978267083984209 22393880 68 11023839331367026947 22950370 63 12396304746734737955 231179 274 16271931544874393074 23379529 103 10809640194142622945 23402655 69 11815357995369472179 235170 7 14189294808106368537 23559900 14 17845390898197952230 2748010 2 17898256525958810622 2838139 119 17132108026829949913 341906 21 17918279765865316737 351380 3 7997964674827332545 3737641 26 15213569044946314529 4280585 95 9723755913508067684 5104073 3 18115013242998893064 7970288 3 11747227891595159257 8217 86 10159398943567056957 9849439 229 17629218017959661345 9981440 41 18130514072134174787 > 399.62 12 2.14 1.68 7.08 0.08 -0.32 -6.64 6.72 1.42 0.09 0.44 -0.38 -1.42 > 835.591 > 226.1 > 2 5 10 $$$$