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1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 -4.0322 -2.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3569 -1.9195 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0466 -0.5501 0.0919 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3222 0.6108 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 1.0479 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 -1.1107 -2.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 0.4581 -1.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9121 -2.8544 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 2.2349 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2196 1.9161 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 2.6347 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1669 1.8424 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 0.0317 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 2.9417 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 3.9262 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 -0.3298 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 0.6601 -3.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 4.0916 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 3.0326 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1442 -1.1397 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 5.4311 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0971 -2.0457 -1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3361 -1.4325 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9134 -1.9018 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5395 -3.5294 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2558 -1.7110 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 -4.4812 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1661 -4.3440 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2363 -0.8500 3.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2930 -1.6063 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4368 -3.8301 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 -3.1497 3.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7033 -4.1646 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 -1.5155 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0239 -3.2707 -2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -4.9391 -2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4497 -4.2679 -2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 -4.2389 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 -0.0885 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 -1.1509 -3.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6695 -0.3436 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -0.8286 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 0.4699 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 -2.3270 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 -3.7211 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8974 -3.2229 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6922 -0.8496 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8746 3.4916 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2509 1.9536 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 2.3193 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8652 0.9173 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 0.0560 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 3.8461 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 0.3468 -3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5604 1.7516 -3.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 0.3077 -4.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 2.1488 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9085 -1.2469 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5397 6.1950 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 5.4561 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 5.7105 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2113 -0.3204 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8623 -0.9885 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8016 -2.8699 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3613 -1.9844 -2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 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 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 66634348 > 1 > 1 36 39 31 43 30 16 11 24 7 48 18 20 45 5 23 33 9 35 19 14 34 37 38 8 40 42 15 32 21 41 28 27 4 13 2 6 10 17 46 12 29 25 26 44 50 49 47 22 3 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 3 > 3 > 3 > 0 > 0 > 1 > 824 > 03F8C26C00000001 > 119.8686 > 71.052 > 11146851 88 18333452049330655074 12838863 1 18410844460928472146 13122387 1 18194703496106204488 1361 2 18412262874125733545 14117953 113 18412266116746719420 14394314 77 18341048502032021224 14747281 78 17605256400052992549 14950920 106 17459195247451198010 15274700 208 17201900718306621264 15328829 1 17560260050442568745 15444296 7 17774429611995346783 20764821 26 18337964492433104268 21344244 246 18195236948931138271 3298306 158 18408893914616160829 4394409 98 18041553650801667033 463206 1 18335995211305104192 469060 322 18272647965467211303 6371009 1 18408882927704656794 6669772 16 18195242459031384933 9961470 85 17982437497622427128 > 802.44 14.27 6.62 2.35 3.57 4.51 0.51 -2.63 1.84 -1.96 0.02 0.07 -1.65 -0.46 > 1639.061 > 459.1 > 2 5 10 $$$$