10715 -OEChem-03282408493D 29 28 0 1 0 0 0 0 0999 V2000 -0.3739 -0.7426 -1.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1520 -0.5386 -0.8721 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4756 0.3012 0.5209 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 0.6008 1.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 0.3290 0.4847 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3038 1.7786 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 -0.6864 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 1.9280 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 2.3016 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3469 -0.1140 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 -2.0711 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 -3.1519 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7998 0.0655 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 0.3503 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 2.4261 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3597 -0.7064 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 -0.3897 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 2.9699 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 1.6581 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 1.3143 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 1.8013 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 2.1639 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 3.3735 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 -2.1926 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 0.8244 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 -4.1246 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 -3.0873 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 1.0960 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6984 0.5126 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 2 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 13 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 10715 > 0.6 > 1 77 105 95 76 71 103 53 49 117 62 83 112 44 84 88 99 25 50 96 86 113 116 40 87 115 2 89 93 57 91 56 74 21 27 78 81 90 58 108 82 23 37 118 32 68 41 106 114 98 51 19 30 64 80 26 22 75 110 70 55 45 73 54 48 52 85 35 66 79 4 39 28 109 92 61 8 67 107 20 101 6 17 42 100 38 33 102 47 63 60 15 3 97 65 34 46 43 69 10 11 29 111 12 94 36 104 14 24 31 16 13 59 18 72 5 7 9 > 16 1 -0.57 10 0.57 11 -0.29 12 -0.3 13 0.69 2 -0.57 24 0.15 25 0.37 26 0.15 27 0.15 28 0.37 29 0.37 3 -0.49 4 -0.8 5 0.06 7 0.14 > 6 > 7 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 donor 1 4 donor 3 6 8 9 hydrophobe 4 5 6 7 11 hydrophobe > 13 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 000029DB00000001 > 23.5066 > 35.637 > 1 1 18337107972916926916 12932764 1 18411143528402047821 14817 1 9615049956242984158 15279307 12 18200026382104215575 15502708 68 18336535118795398904 15775835 57 18129666425403369265 16945 1 18340196414969000770 19021347 4 18050563251212048082 201361 129 18342744043392744904 20379382 53 18407758127282788991 20559304 39 18342462504175959177 20645477 70 18335410271493446119 20708731 107 18187942663283417606 20711985 344 17324635583776294586 20871998 22 18122905322372299546 21061003 4 18190447269315091746 21524375 3 18056474191147319168 2255824 54 18409454703847298998 23526113 38 17241630349981526906 23552423 10 18413385453874987855 23598291 2 18201722838488314581 2748010 2 18118415174540035642 305870 269 18339073908123550576 528862 383 18337099142290216538 7364860 26 18413108351037659162 81228 2 17326891777436280890 > 245.83 4.64 2.93 1.11 5.66 1.41 -0.26 -0.55 0.92 -3.57 -0.08 0.05 -0.34 -0.32 > 468.589 > 150.3 > 2 5 10 $$$$