5321393 -OEChem-04232421083D 70 71 0 0 0 0 0 0 0999 V2000 -5.3450 0.9823 1.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 -1.4361 -1.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9120 0.0729 1.2208 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 -3.5458 0.6969 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1668 -1.0079 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0074 0.8091 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 0.2646 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 -1.2032 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4311 -1.6137 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9946 2.1762 2.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 -1.7478 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 0.0752 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -1.9686 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6234 -1.2984 -1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7025 3.2582 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0835 -0.6761 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 -1.6936 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7873 -0.2125 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 -1.2739 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7831 -1.1484 -2.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 4.1169 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 -1.4469 0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6852 -0.5095 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 -2.3322 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7734 -1.5384 2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 -0.9407 2.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4597 1.2149 -1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 1.6744 -2.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0993 -1.3070 -1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9066 -0.8318 -3.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 5.1751 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6202 4.0746 2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 3.1174 -3.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 0.7208 -3.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3639 -2.7061 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2846 -1.3311 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 2.1918 2.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 2.3969 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9943 -2.7429 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 0.5195 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 -3.0409 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7087 -1.1990 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4363 3.3454 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5949 -0.9210 -2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8757 -0.2954 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 -0.3859 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 -1.8721 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9756 0.6601 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 -0.8137 3.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7507 1.9547 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0284 -1.8148 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5603 -0.3266 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7838 -1.9096 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9251 -0.7092 -4.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4298 -1.6381 -4.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4641 0.0995 -3.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2361 5.1857 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 6.1656 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 4.9972 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4951 3.0912 2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 4.3311 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 4.8051 2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3888 -1.8952 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 3.7712 -2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 3.4326 -4.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4921 3.2681 -3.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4573 -0.3354 -3.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 0.9449 -4.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1017 0.8510 -4.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0837 0.6581 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 48 1 0 0 0 0 2 19 1 0 0 0 0 2 63 1 0 0 0 0 3 23 1 0 0 0 0 3 70 1 0 0 0 0 4 24 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 22 2 0 0 0 0 13 41 1 0 0 0 0 14 20 2 0 0 0 0 14 42 1 0 0 0 0 15 21 2 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 27 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > 5321393 > 1.2 > 1 94 12 114 63 123 13 69 31 95 26 102 71 98 80 73 82 45 83 43 62 111 116 75 74 51 61 91 28 21 108 50 57 44 105 104 109 34 55 110 68 79 40 101 120 78 89 85 41 119 96 122 53 56 39 106 81 37 17 33 121 117 97 107 65 118 58 35 30 90 52 64 66 112 115 103 49 38 67 86 47 9 54 113 20 22 42 70 32 99 24 6 10 59 36 84 93 48 72 15 77 46 100 88 29 23 14 2 8 5 92 19 3 76 60 11 18 87 25 27 7 16 4 > 46 1 -0.53 10 0.28 11 -0.15 12 -0.15 13 -0.18 14 -0.29 15 -0.29 16 -0.14 17 0.09 18 0.28 19 0.08 2 -0.53 20 -0.28 21 -0.28 22 -0.14 23 0.08 24 0.47 25 -0.15 26 -0.15 27 -0.29 28 -0.28 29 0.14 3 -0.53 30 0.14 31 0.14 32 0.14 33 0.14 34 0.14 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.45 49 0.15 5 -0.14 50 0.15 6 -0.14 63 0.45 7 0.08 70 0.45 8 0.03 9 0.28 > 9 > 9 1 1 donor 1 2 donor 1 3 donor 1 4 acceptor 3 20 29 30 hydrophobe 3 21 31 32 hydrophobe 3 28 33 34 hydrophobe 6 16 17 19 23 25 26 rings 6 5 6 7 8 11 12 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 57 > 005132B100000001 > 89.9394 > 45.671 > 10670039 82 18340781342913660714 117089 54 12606589656871816580 12788726 201 18337969942899519048 13617811 41 18202001053569530223 13782708 43 16343430535128518694 13878862 14 17023732533451829574 14556957 393 18410292493617747333 15352257 5 14620511268080972975 21033648 29 14779267544238711714 21344244 246 17911498099084585201 21641784 216 18342738494816880481 21814621 53 15357696362326227561 22122407 14 17095522876874583366 245318 6 17388288816369767596 2838139 119 16660912319411722463 34797466 226 16988843921079005810 3534868 343 18265607698083601995 4435113 14 14764348309647677103 46194498 28 16559029415812937570 497634 4 16702302330732307547 6058803 2 17910668766506976083 6371009 1 18260829289589874680 6608658 132 18412554218588799581 6700243 42 17131560444243035253 9831232 110 14979687588722126319 > 676.23 19.48 4.73 3.58 8.43 7.89 4.06 -6.52 14.54 1.4 -1.71 -1.44 1.51 -6.82 > 1411.277 > 385.5 > 2 5 10 $$$$