35026232 -OEChem-05052405073D 50 50 0 1 0 0 0 0 0999 V2000 1.5742 2.7198 -1.6633 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 -1.9198 -1.3189 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0784 -3.9906 -0.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 1.5884 -0.0390 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5647 1.3590 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 1.2981 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 3.0368 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 2.5540 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1106 -1.7147 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 3.5900 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2756 -0.7309 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 1.7009 1.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 0.1580 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 -1.2670 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3009 -1.2397 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -0.5956 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9654 0.8296 1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9938 0.0285 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -1.1172 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8141 -0.8845 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4397 -0.2878 2.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7215 -2.3296 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 -2.7857 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1457 0.9917 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 1.9968 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 0.3392 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5147 3.5859 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8265 -2.6992 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 -1.8448 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5898 0.2458 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3169 -0.5837 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 4.6026 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 2.7147 2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 -0.7239 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 -0.3319 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 -2.0139 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2766 -1.3588 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 -2.2263 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 -0.8709 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 -1.2423 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9336 1.1628 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 -2.0070 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 0.8536 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6025 -0.2051 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8453 -0.6834 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -0.1753 3.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7674 0.7022 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -0.6695 3.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4508 -2.4802 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0180 -2.9963 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 23 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 10 2 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 2 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M CHG 1 2 -1 M END > 35026232 > 1.2 > 7 5 73 16 88 17 71 11 27 61 65 76 78 22 68 104 63 81 90 72 57 89 40 84 83 74 14 26 25 67 36 24 19 48 1 43 62 64 54 8 49 29 85 33 42 28 18 39 51 106 47 92 96 21 15 38 97 93 103 107 98 35 91 13 52 30 94 109 66 100 46 10 4 41 69 60 53 37 58 23 55 31 77 44 20 80 75 50 82 95 12 59 86 99 32 9 79 3 105 87 2 34 102 108 6 101 110 70 45 56 > 25 1 -0.57 10 -0.14 12 -0.29 13 -0.15 14 0.14 16 0.14 17 -0.29 18 -0.15 19 -0.29 2 -0.9 22 -0.11 23 0.91 27 0.15 3 -0.9 32 0.15 33 0.15 34 0.15 4 0.28 41 0.15 42 0.15 43 0.15 5 0.14 6 -0.12 7 -0.29 8 0.54 > 11.2 > 8 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 16 17 20 22 hydrophobe 5 4 6 7 8 10 rings 5 9 11 14 15 19 hydrophobe > 23 > 1 > 0 > 3 > 0 > 0 > 1 > 46 > 0216753800000007 > 24.8641 > 40.651 > 10319688 77 18114174254796341724 11045977 3 17346043259920992602 12523318 42 18272937076826696105 13899415 180 18040442104649472509 14251757 17 13912589533625948274 14674994 50 17845352445709004223 14844126 61 18188766132941771880 14950920 106 17773037441401639626 15183329 4 11818992989722087594 16120349 306 18198351658629187611 19032999 76 18335698360139310162 19377110 9 18335140904266471534 20621476 91 18410287004607013506 21728266 224 17241334551906321904 339767 52 18410293605813926835 3459 110 16988268867881136450 5080951 261 17823680997931365436 56616090 89 18341891926323690190 6443934 186 18271523212954648176 7064713 232 17844553031719739033 > 455.72 13.28 4.2 2.17 19.34 0.21 1.32 -11.17 8.58 -4.91 -2.09 2.01 0.42 -1.4 > 905.097 > 269.8 > 2 5 10 $$$$