69653593 -OEChem-05082416023D 43 43 0 1 0 0 0 0 0999 V2000 1.5621 1.2790 -0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 1.1410 0.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0985 -1.9928 -0.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1441 0.4033 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -0.2169 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 -0.6266 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 0.7885 0.3995 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6373 -0.0545 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7800 -1.0637 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 0.1727 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1190 -0.4274 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 0.6730 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 1.4722 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 -0.6022 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5416 -0.2793 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1653 0.9961 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6365 -1.0783 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8773 -0.7761 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0498 0.1922 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0624 0.7933 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3883 1.2500 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 -0.5997 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 -1.0707 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 -1.4682 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3474 -1.0323 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 1.6528 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5815 0.3128 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8584 0.8142 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5972 -1.9114 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8215 -1.4595 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 -0.2008 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 -0.6645 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1204 -0.0442 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3442 0.4022 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9223 -1.1655 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8172 1.9035 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 2.4651 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6912 -1.2450 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8454 1.6346 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9157 -2.0706 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1435 0.5330 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9160 1.0448 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9677 -0.3219 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 36 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > 69653593 > 1 > 1 119 54 41 67 7 96 44 130 6 75 37 83 8 134 105 104 46 60 3 88 58 102 69 35 24 82 128 81 68 95 118 21 53 73 43 66 85 45 133 16 100 94 97 90 11 32 47 19 42 22 33 59 131 18 87 99 101 14 77 10 51 34 5 48 93 71 108 106 89 80 112 113 121 126 29 40 13 115 129 55 65 9 120 111 92 52 109 57 72 110 76 38 56 103 63 12 116 2 36 125 25 64 61 30 23 62 31 78 91 132 122 79 86 17 107 27 123 26 127 50 4 49 114 74 124 20 39 117 15 70 28 98 84 > 18 1 -0.68 10 0.28 12 0.08 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 0.42 19 0.06 2 -0.36 3 -0.57 36 0.4 37 0.15 38 0.15 39 0.15 40 0.15 7 0.28 > 9 > 7 1 1 acceptor 1 1 donor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 5 4 5 6 8 9 hydrophobe 6 12 13 14 15 16 17 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0426D45900000001 > 41.1765 > 35.525 > 10 15 10879992462830201806 106641 1 13470682655349174982 10670039 82 15936683796386837029 10968037 39 18186519908454273755 11315181 36 18342742913832163817 11524674 6 16415477173005321303 12091667 2 17967537847955809600 125118 31 10665238055877062062 13288520 33 18342174471322250969 13668630 136 18060142029283970582 13685833 64 17704071794235400306 13885169 127 18059577949279617721 13964095 4 18187362117265715981 14123256 10 17748545935777761906 1420 363 17346881144069606600 14251764 18 17749105574353492448 14251764 46 18411138026031846888 14729087 3 11674876697634083518 14849402 71 12822711892107026018 15048467 5 11818994084933421048 15183329 4 17530682096185126136 155225 1 12613027280847978135 15690457 1 17275099544108140494 15706992 2 13551469204182154103 15716309 27 15985101912482424848 17834072 8 17603586331071506368 18006028 8 17847059982386754048 18681886 176 18408599288581296464 20281389 69 9367349224038323762 20735858 18 14405186166693027372 21095086 128 16774083947899873718 21150785 3 18113900459916903310 21267235 1 18260832622552996721 22224240 67 13614237083905008820 22288116 15 14851892516794933707 2297311 6 18411417306681598889 23035841 295 17489587870229053446 23198884 109 17022902345905084459 23402539 116 18335413583071246661 23559900 14 18190176969901560905 246663 6 16702305646673334462 29717793 49 18333454248591306988 300161 21 14345794955281546344 3004659 81 18187079572546989952 335352 9 18334287662000758565 4325135 7 18335421262135194302 5104073 3 13254259137197336286 5758199 1 12103844562578895436 59682541 35 11959721685994732022 636775 72 10737276944657533615 67123 10 18341895195980524148 8209 1 18187365424480100656 9953998 17 12247676071579037374 > 373.4 24.04 1.34 0.86 38.33 0.1 -0.04 8.69 7.06 -1.43 0.13 -0.2 -0.01 0.03 > 739.916 > 223.5 > 2 5 10 $$$$