44143701 -OEChem-04192415253D 50 53 0 1 0 0 0 0 0999 V2000 5.6044 -1.2735 0.5231 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 3.5721 1.9983 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3593 -0.3343 -0.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7599 -1.2592 1.9709 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -0.6630 -0.7528 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -1.3703 -0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 -2.8581 -0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 0.3574 -1.6376 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1768 -0.0180 -1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2332 -1.0174 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 1.7217 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 -0.8061 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5065 -1.5437 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9881 2.0141 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1662 2.7026 -1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 -0.4354 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5889 -1.3205 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 3.2872 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 3.9758 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6951 -1.1227 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 -2.4709 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 -1.0936 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -0.5791 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -1.4642 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 4.2682 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9163 -1.6290 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7602 -2.9772 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9488 -2.5563 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 4.8936 2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2839 0.2881 -2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 -0.5363 -2.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 0.8277 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 1.2708 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5515 2.4896 -2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 -0.0464 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 -1.6110 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 4.7389 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 -0.4099 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 -2.8153 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2563 -0.2931 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2229 -1.8710 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 5.2768 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8421 -1.3031 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7858 -3.6992 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8996 -2.9509 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4674 -2.9627 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0562 -3.5935 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 4.9437 3.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5762 5.6417 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 5.1092 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 29 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 10 2 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 34 1 0 0 0 0 16 23 1 0 0 0 0 16 35 1 0 0 0 0 17 24 2 0 0 0 0 17 36 1 0 0 0 0 18 25 2 0 0 0 0 19 25 1 0 0 0 0 19 37 1 0 0 0 0 20 26 1 0 0 0 0 20 38 1 0 0 0 0 21 27 2 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 44143701 > 0.8 > 3 51 12 45 7 32 19 20 48 33 49 26 30 35 29 9 52 47 24 39 40 37 18 25 28 46 22 50 27 8 11 44 31 14 36 13 34 42 21 10 16 17 41 15 23 38 1 2 43 5 4 6 > 44 1 1.45 10 0.3 11 -0.14 12 0.1 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.01 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.42 5 -0.43 6 -0.49 7 -0.98 8 0.51 9 0.06 > 5.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 5 5 6 8 9 10 rings 6 11 14 15 18 19 25 rings 6 12 16 17 22 23 24 rings 6 13 20 21 26 27 28 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02A1945500000003 > 87.6845 > 45.691 > 10074138 170 18195809561754023257 102385 1 17837495150375088655 10369192 42 11095888189731930675 1100329 8 18337680720176657757 11331351 85 18272374161534070031 11456790 92 18337126626999208979 11582403 64 14930679890198196645 12156800 1 16771022932185437952 12160290 23 17981590585990626805 12166972 35 17458062690265483534 12516196 113 18408884070292980223 12788726 201 18339940267530524862 13134695 92 18200593734778702653 13135754 10 18128545877109881196 13257819 101 13901638385545439419 13383668 362 17834107924923500771 133893 2 17691091127234930447 13533116 47 17976263757983550603 13540713 4 17679009659821806887 14068700 675 18040713645688561270 14150022 121 18343299237442292976 14713325 29 18197497312287203846 14955137 171 18340209703793565199 15131766 46 16413196863630904314 15338160 23 18130229255356247408 15475509 84 18339659914231732225 15878777 1 12455214393476031917 15927050 60 17472146545116709774 17980427 23 17846228769530021729 17980427 26 17338149050223942245 1813 80 18201168727446044647 19311894 1 17978228254348664986 20600515 1 18411990169329739031 21033648 29 16916801647606160083 21120745 212 18339656550618360924 21304303 172 18271248231762734313 21344244 78 17916599759801729283 21796203 349 18047502133362909083 21927370 108 18261121755213705496 23557571 272 18338231570653117206 23559900 14 17678455488675933071 23845131 108 17549266934797499113 249999 5 17903360647344100629 283562 15 18261388889115792978 3004659 81 17240199949916131342 3418910 222 18408324394270345668 345986 75 18341625853036639813 3552219 110 18262254290813794492 376196 1 15976675538920316393 3886686 26 17179367038458570450 437815 12 18335697265376668095 4408954 87 17341554946990370265 469060 322 18335147440500087560 508180 173 18123436515970096181 5895379 119 17128500542881757209 6004065 56 18339918346287367799 6371380 46 18040423405422097391 7288768 16 17482548582124712768 7399639 24 18130501947309571142 9658208 31 17481449096039568700 9962374 69 18194962079557009519 > 568.1 12.07 5.61 1.84 4.99 9.34 0.51 -18.18 3.27 -1.95 3.04 -0.05 1.56 -0.43 > 1234.533 > 312.1 > 2 5 10 $$$$