5316348 -OEChem-04262414483D 92 96 0 1 0 0 0 0 0999 V2000 -1.0363 0.3648 -3.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 1.5877 -0.9622 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 -0.7230 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 -0.6978 -2.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 -0.4427 3.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 -2.4231 0.9557 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 -0.6938 2.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 3.4414 0.7878 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9125 2.7446 -2.8925 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8387 -3.0108 0.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 1.3391 -2.8245 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -3.4867 0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 4.9324 2.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 -0.0521 -0.3788 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5130 -0.8879 -0.8671 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6408 0.4668 -1.5164 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5607 -0.6138 0.8298 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0550 0.9108 -2.8130 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2348 -0.0293 -1.9737 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4569 0.1542 2.2230 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5810 -1.2242 0.2755 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3666 0.2576 -3.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9234 -0.0207 2.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5541 -0.3408 -2.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 -0.1269 1.2897 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9539 0.6636 2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 -2.2544 -1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 1.6673 2.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 2.6319 1.9321 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7597 1.9806 1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 -1.4956 3.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 0.7036 4.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 2.8682 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2173 2.1967 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4501 -1.9827 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 0.1156 -2.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 -3.4810 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6196 2.0991 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8871 -1.9592 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 4.5631 1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5899 -0.7181 -3.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5603 -4.6643 1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8817 5.3052 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4497 -3.0409 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6748 -0.8557 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7998 -3.0190 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0250 -0.8339 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5874 -1.9157 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 0.8705 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 -1.6130 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 1.9919 -2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 0.9260 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5148 -1.4268 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 -0.6674 -3.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 0.9048 -3.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3645 -1.4133 -2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 -0.2344 -2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6348 0.5550 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5146 -2.1592 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -2.8373 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 -2.8609 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 1.8293 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 1.9757 3.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4984 3.2831 2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 -1.7354 4.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 -2.2312 2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 -1.7010 3.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 0.2950 5.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 0.5683 4.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 1.7793 4.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 0.0760 3.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 0.0165 2.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 2.9079 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 2.5466 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7116 3.8871 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6249 2.0357 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1559 3.0143 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 1.2409 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.0626 -3.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9376 -1.3505 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2920 -1.3276 -4.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 -4.9070 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2009 -5.5276 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 -4.4480 2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 5.2174 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 4.9116 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 6.3667 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8485 -3.9065 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2681 -0.0097 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2378 -3.8609 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6393 0.0234 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6388 -1.8989 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 34 1 0 0 0 0 3 17 1 0 0 0 0 3 35 1 0 0 0 0 4 19 1 0 0 0 0 4 36 1 0 0 0 0 5 20 1 0 0 0 0 5 71 1 0 0 0 0 6 21 1 0 0 0 0 6 37 1 0 0 0 0 7 25 1 0 0 0 0 7 72 1 0 0 0 0 8 29 1 0 0 0 0 8 40 1 0 0 0 0 9 34 2 0 0 0 0 10 35 2 0 0 0 0 11 36 2 0 0 0 0 12 37 2 0 0 0 0 13 40 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 49 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 50 1 0 0 0 0 18 22 1 0 0 0 0 18 51 1 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 28 1 0 0 0 0 21 25 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 26 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 30 2 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 30 33 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 39 44 2 0 0 0 0 39 45 1 0 0 0 0 40 43 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 44 46 1 0 0 0 0 44 88 1 0 0 0 0 45 47 2 0 0 0 0 45 89 1 0 0 0 0 46 48 2 0 0 0 0 46 90 1 0 0 0 0 47 48 1 0 0 0 0 47 91 1 0 0 0 0 48 92 1 0 0 0 0 M END > 5316348 > 1.4 > 1 3 2 > 48 1 -0.52 10 -0.57 11 -0.57 12 -0.57 13 -0.57 16 0.26 17 0.28 18 0.26 19 0.28 2 -0.41 20 0.28 21 0.28 23 0.14 24 0.26 25 0.42 26 -0.28 29 0.42 3 -0.43 30 -0.28 33 0.14 34 0.66 35 0.63 36 0.66 37 0.66 38 0.06 39 0.09 4 -0.43 40 0.66 41 0.06 42 0.06 43 0.06 44 -0.15 45 -0.15 46 -0.15 47 -0.15 48 -0.15 5 -0.68 6 -0.43 7 -0.68 71 0.4 72 0.4 8 -0.43 88 0.15 89 0.15 9 -0.57 90 0.15 91 0.15 92 0.15 > 13 > 15 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 5 acceptor 1 5 donor 1 7 acceptor 1 7 donor 1 9 acceptor 3 23 31 32 hydrophobe 4 1 16 18 24 rings 6 14 15 16 18 19 22 rings 6 20 23 26 28 29 30 rings 6 39 44 45 46 47 48 rings > 48 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 00511EFC00000001 > 217.2906 > 76.536 > 10032420 55 18125752070183513048 11421498 54 18266201494502270414 11578080 2 18338506461228360280 12156800 1 18260261975380566228 12633046 712 18266724814966252767 12788726 201 18267602220818485263 133893 2 17124841517790949137 13636023 20 18201163259926237677 14068700 675 18335698287431568250 14955137 171 15841567283346213023 15815584 197 18056165129890676106 20764821 26 18339629041652867497 244849 19 17910632602496825251 3380486 145 15982825807169516210 469060 322 17913524344106025788 513532 50 17904197380288349775 57527306 92 17630325466259673536 57527452 28 17617153213621342826 > 911.52 8.98 5.39 4.37 10.25 4.09 0.38 -8.74 4.74 0.3 -2.04 -4.16 0.92 0.26 > 1950.486 > 494.2 > 2 5 10 $$$$