40572479 -OEChem-04192419203D 47 49 0 1 0 0 0 0 0999 V2000 0.4522 -0.3139 1.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 0.3732 -0.1283 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7218 0.0059 -0.6496 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4564 -1.4169 -1.2801 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 0.9600 -0.4954 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1293 -0.9148 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 2.4299 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 0.1469 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4444 -1.5077 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 2.9405 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3669 3.2749 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -0.6666 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 4.2961 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 4.6304 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 -2.1068 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 5.1410 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 -0.6990 -1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 -1.3067 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7897 -2.6478 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2951 -2.0114 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 -1.3714 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 -1.9790 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6386 -1.9538 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8550 -2.5741 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5690 -2.7289 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 0.8552 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 1.0397 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8916 0.2497 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 -1.6160 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 -0.7230 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6414 2.3073 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 2.8905 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6791 0.4489 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 4.6934 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 5.2884 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7204 -2.1596 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 6.1963 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 -0.2041 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 -1.3254 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9193 -3.1260 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -1.3877 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 -2.4725 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4370 -1.8701 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8240 -2.9889 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2843 -2.0472 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3988 -3.5776 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0168 -3.1300 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 33 1 0 0 0 0 4 9 1 0 0 0 0 4 23 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 9 15 2 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 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 24 2 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M CHG 1 2 1 M END > 40572479 > 0.8 > 1 25 73 26 30 27 34 15 37 6 78 56 22 47 75 85 52 69 36 53 72 46 70 13 44 64 50 83 57 48 84 45 82 31 9 40 54 81 18 32 61 39 12 63 8 58 4 10 24 16 35 33 76 14 80 21 17 41 23 62 77 59 51 79 29 42 66 11 67 74 55 7 60 43 38 68 19 49 20 5 2 28 65 71 3 > 41 1 -0.57 10 -0.15 11 -0.15 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.91 20 -0.14 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 0.14 27 0.45 28 0.45 3 -0.55 31 0.15 32 0.15 33 0.37 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 0.15 44 0.15 5 0.71 6 0.65 7 -0.14 8 0.57 9 0.17 > 7 > 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 12 17 18 20 21 22 rings 6 4 9 15 19 23 24 rings 6 7 10 11 13 14 16 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 026B163F00000001 > 69.7704 > 40.596 > 10074138 170 18123462791794425273 10411042 1 18411135844220375455 1100329 8 18410579444846928817 11101153 10 18409453592532548412 11265709 11 18411703192367825575 11720765 8 18338794641082043313 11763715 3 18264511541099136604 12107183 9 18269854107254209907 12342043 65 17750805544180322939 12516196 113 18411699923761043943 12760667 363 18408602543934982543 12788726 201 18336837420163863078 13004483 165 18342171172286123558 13140716 1 18412262809326814129 13533116 47 18050854622485063819 13631057 29 18336825295771912378 13673619 4 17917713487861243754 13757389 114 17981352009031892853 13955234 65 17907302400951206601 14713325 29 18125156039853985718 15042514 8 18267308638292076197 15878777 1 15820923733344187933 15927050 60 17547298155795160886 16992752 21 18338811052531552102 17686467 74 18410004426509393026 1813 80 18201730582098305287 18222031 100 18272088339818470759 20832881 197 18334013926080666851 21120745 212 18339653247804373428 21304303 172 18271806770800820313 21796203 349 18121249668129975219 22849341 161 18341908423846832459 23559900 14 18265325291636623147 249999 5 17979074117591856489 255183 313 17910974447665873609 283562 15 18263359209742151002 3004659 81 17676482852566635434 437815 12 18408878551813672327 4408954 87 17055860048910308697 4409770 3 18118962491234973621 59755656 520 17691400815820614316 6058803 2 17898579670792804670 6697151 62 18266999809169902087 7399639 24 18130489887246469290 77188 2 18411417344983090933 7970288 3 18409728473669680566 79837 15 17763745386381910136 9841814 1 18191012594400901403 9981440 41 17257096969723473424 > 493.68 12.71 6.4 1.28 3.52 11.78 0.05 -22.85 -0.27 -2.46 1.36 -0.06 -0.05 -0.77 > 1055.611 > 271.9 > 2 5 10 $$$$