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-1.8032 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 -0.4603 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1993 0.0075 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8534 -0.6787 0.6387 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3995 0.1601 -2.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1279 1.4655 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4474 1.9865 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4637 3.4674 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 0.0471 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5240 -0.4405 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4024 3.7062 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8325 3.9132 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5131 0.5819 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9635 0.0927 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9314 1.1520 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3997 0.7208 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3697 1.7894 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8118 1.2804 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7767 2.3237 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6837 0.0833 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3434 -2.5714 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 0.3133 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6365 0.6442 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 0.9851 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8721 -0.0154 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7452 -2.7114 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7391 -1.3076 2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4915 0.2455 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 -1.4283 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7897 -2.0263 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6846 -0.4886 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2288 -2.2757 2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 -0.5327 2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0328 -1.6001 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 -3.0400 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 -2.3215 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 -2.8781 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 -0.0575 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7709 0.7959 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1391 -1.8686 3.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 -2.3686 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 -3.0204 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5758 -3.3143 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 -2.7652 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -1.8911 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7558 -1.3320 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 0.3785 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5665 -0.6178 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9519 -0.0761 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 0.2364 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9253 1.1265 -2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2636 0.3555 -3.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7357 -0.4694 -3.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8312 2.1095 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3706 1.5710 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7229 1.3615 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2362 1.8368 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2137 4.0842 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7567 -0.6788 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6025 -1.3619 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3904 3.5753 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4625 4.7325 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5339 3.0270 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1275 3.3425 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8239 4.9755 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5995 3.7660 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4203 1.5205 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2537 0.8151 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 -0.8304 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2186 -0.1466 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8080 2.0769 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6713 1.3902 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5243 -0.1943 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6570 0.4649 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2858 2.6886 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0926 2.0759 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8927 0.3704 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1020 1.0158 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7435 3.2376 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5333 2.5844 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8013 1.9396 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 28 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 40 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 41 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 42 1 0 0 0 0 8 11 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 18 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 23 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 23 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 25 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 26 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 27 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 27 77 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 32 33 1 0 0 0 0 32 86 1 0 0 0 0 32 87 1 0 0 0 0 33 34 1 0 0 0 0 33 88 1 0 0 0 0 33 89 1 0 0 0 0 34 35 1 0 0 0 0 34 90 1 0 0 0 0 34 91 1 0 0 0 0 35 36 1 0 0 0 0 35 92 1 0 0 0 0 35 93 1 0 0 0 0 36 37 1 0 0 0 0 36 94 1 0 0 0 0 36 95 1 0 0 0 0 37 38 1 0 0 0 0 37 96 1 0 0 0 0 37 97 1 0 0 0 0 38 98 1 0 0 0 0 38 99 1 0 0 0 0 38100 1 0 0 0 0 M END > 2723614 > 1.4 > 7 28 49 14 20 52 34 50 42 44 15 23 48 8 11 5 22 26 29 51 38 12 19 41 33 3 24 25 45 47 39 9 21 2 27 17 32 37 31 16 30 4 46 35 13 43 1 6 36 18 10 40 > 11 1 -0.43 13 0.14 16 -0.28 18 -0.29 2 -0.57 20 0.14 23 0.28 28 0.66 29 0.06 59 0.15 9 0.14 > 16 > 9 1 2 acceptor 1 24 hydrophobe 1 38 hydrophobe 3 27 30 31 hydrophobe 5 14 22 25 26 27 hydrophobe 5 3 4 7 10 12 rings 6 3 4 5 6 8 11 rings 6 5 6 9 13 16 18 rings 6 9 16 17 20 21 23 rings > 38 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 00298F1E00000007 > 85.0633 > 45.769 > 10 15 16298378050501484067 10190206 1 16271643370845622713 10533779 47 15647329681287377552 11181472 205 18272086037478460899 11578821 258 18340200911832493248 11828042 75 10734432543238738197 12522641 33 18272932731312400918 12664476 115 17458336486663419612 14359421 15 10810219663981038945 14918687 75 8862936182958147848 15061470 23 18411136962267671980 15065858 18 12895078406484411506 15247644 1 11023823989654785908 15347590 135 16009034922440571073 15706992 2 18261112975883860059 19315958 150 17240195513905751858 2026 5 10231763301243905581 20721686 146 18270679741887252349 21026386 80 18409448068946461446 21057603 130 9295288343828032176 21102433 48 10015588299133281036 212700 22 13039192524617896452 21792965 68 18411706478481927265 23528940 14 8935000360801528504 23576562 1 15696841875930606697 354706 132 17560787850347034743 4093350 32 18337384929857957627 4149490 64 12324539635247712191 4339292 15 11312053240687783809 4353968 344 14117522038502177938 44280117 145 18187929555487388211 44802255 64 17275096208215913701 5028188 123 18341611564234451414 5104073 3 15648451123656436797 6201320 82 17631742548334169329 6691757 9 16950280720547873971 9663363 56 11963379761133311470 9962374 69 9943514224218583275 > 770.28 48.91 3.18 1.87 167.06 3.32 -0.24 62.7 -8.56 -8.71 1.13 -3.03 -0.46 -4.48 > 1559.912 > 448.5 > 2 5 10 $$$$