16063731 -OEChem-04242401203D 81 85 0 1 0 0 0 0 0999 V2000 2.4817 -3.7780 2.1676 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1401 2.1243 2.3489 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0844 0.0101 2.8294 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5890 0.7707 1.4560 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 -2.1966 -2.8499 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 -2.4205 -2.3627 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2503 -3.1658 -0.9934 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2716 -2.8952 -1.9979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 2.1024 -2.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5914 -0.3852 0.3528 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.7970 0.4090 0.1286 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0806 1.9679 -0.3155 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 1.6958 0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0466 0.7992 1.0372 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7008 -0.9659 -0.6559 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2108 1.7836 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9246 -0.0457 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8207 1.4283 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4376 0.9384 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2446 -0.9599 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1262 -2.3989 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4434 0.7338 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5476 -0.2428 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1923 0.0672 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 1.3265 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 2.2328 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -0.9384 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 2.5238 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 2.0891 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 -1.8382 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 1.6850 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 1.4213 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1363 -0.9977 2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 2.7867 -2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8175 3.8915 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 -2.7974 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 0.1952 -1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4824 1.6454 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -1.8058 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -1.9570 2.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 -2.8568 1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5279 -0.8070 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3593 0.6433 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3820 -0.5829 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2715 0.8823 1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5523 -2.1182 -1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7536 0.4699 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7265 -0.3686 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2569 2.2431 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1407 2.5858 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5766 -0.9212 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8757 0.4412 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4329 2.2215 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0898 1.8919 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2768 1.5354 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7577 0.4146 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 -1.4090 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 -1.5673 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0525 -3.0516 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1519 -2.4364 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 -1.2202 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5532 -3.8055 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 3.2365 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 2.6032 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7263 1.6247 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 0.8261 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -0.3178 2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 3.0280 -2.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 3.6346 -3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 1.9352 -3.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7609 4.3688 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8269 3.9011 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 4.5698 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 0.0059 -2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4934 2.5907 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -3.5074 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4541 -2.5854 -2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 -0.8479 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 -1.9782 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 -2.0058 3.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0649 -1.3646 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 45 1 0 0 0 0 3 45 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 6 46 1 0 0 0 0 7 46 1 0 0 0 0 8 21 1 0 0 0 0 8 62 1 0 0 0 0 9 29 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 12 22 2 0 0 0 0 12 26 1 0 0 0 0 13 25 1 0 0 0 0 13 29 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 26 63 1 0 0 0 0 27 30 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 30 36 1 0 0 0 0 30 39 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 40 2 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 41 2 0 0 0 0 36 76 1 0 0 0 0 37 42 1 0 0 0 0 37 74 1 0 0 0 0 38 43 2 0 0 0 0 38 75 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 41 1 0 0 0 0 40 80 1 0 0 0 0 42 44 2 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 44 81 1 0 0 0 0 M END > 16063731 > 1.2 > 1 12 17 21 25 24 11 4 6 20 10 23 3 22 19 13 14 15 16 5 9 18 2 7 8 > 49 1 -0.19 10 -0.81 11 -0.84 12 -0.62 13 -0.48 14 0.27 15 0.27 17 0.27 18 0.37 2 -0.34 20 0.37 21 0.28 22 0.41 23 -0.15 25 0.12 26 0.16 28 0.2 29 0.57 3 -0.34 30 -0.14 31 0.3 32 -0.14 33 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 0.19 42 -0.14 43 -0.14 44 -0.15 45 1.16 46 1.16 5 -0.34 6 -0.34 61 0.15 62 0.4 63 0.15 67 0.15 7 -0.34 74 0.15 75 0.15 76 0.15 8 -0.68 80 0.15 81 0.15 9 -0.57 > 10.4 > 11 1 10 cation 1 8 acceptor 1 8 donor 1 9 acceptor 3 11 12 22 cation 3 28 34 35 hydrophobe 5 10 14 16 17 19 rings 6 10 11 14 15 18 20 rings 6 12 22 23 24 25 26 rings 6 27 30 33 36 40 41 rings 6 32 37 38 42 43 44 rings > 46 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00F51CF300000001 > 166.4274 > 55.913 > 10675989 125 18188216510414606836 11135926 11 18261945320089262335 11991303 11 15285931320365280491 12156800 1 16545727580354642198 12522641 24 17846778477492679786 12522641 33 18342740749690613036 1361 2 18411427189354056302 13692114 37 18187084000832521587 13782708 43 16343424020722901151 13811026 1 18411423924835792235 14725015 67 18187081733295510336 15001296 14 18336546118412508871 15328829 1 18341339903569040745 15840311 113 18060423482342726501 21781051 124 16878526599512191737 21814621 53 17632016321484717841 24771293 8 18410287051583043936 3178227 256 17894630365731567360 335507 130 18341896346625986795 4093350 32 17989207010315480475 504579 68 18341321272343490047 513532 50 18339361864971009778 57527358 35 17273711853692662040 57527452 28 17240196609322391768 99344 41 18272369806241793215 > 864.08 22.28 3.89 2.42 44.27 0.74 -0.09 -1.09 3.07 -3.44 -0.89 -3.97 0.91 -1.2 > 1879.661 > 474.9 > 2 5 10 $$$$