70689920 -OEChem-04252402413D 65 67 0 0 0 0 0 0 0999 V2000 -1.1181 -0.2720 -0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -0.9542 -1.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0018 3.4428 -0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 3.7220 0.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7509 0.1125 0.6759 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4048 1.6347 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7338 1.2584 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 0.2844 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 2.1276 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 -0.0932 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1297 1.7721 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 1.9122 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 2.5272 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 -0.5808 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1627 0.5456 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 2.6800 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4164 -0.0589 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 1.3919 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5294 0.7035 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3926 2.0703 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1730 0.6874 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 -2.3108 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0204 0.3427 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7012 0.1638 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 -2.9016 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0020 -1.0173 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1862 -3.3815 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4579 -1.0707 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4694 -3.4260 1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5859 -3.9364 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3309 -2.0690 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0074 -3.3707 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7688 -1.9361 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 1.4555 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1448 2.8669 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9133 -1.6191 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 3.7453 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4842 -1.1301 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 1.7522 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2580 2.6662 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7086 -2.4029 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 -2.8736 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 3.9405 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0835 -0.7425 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0322 0.7417 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6059 0.7620 2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4977 0.8189 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1316 -0.8341 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9539 0.0520 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3073 -2.9306 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4688 -0.9355 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6541 -1.9137 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8270 -0.1791 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 -2.9580 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0593 -2.9050 2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3383 -4.4651 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0824 -3.8855 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5683 -4.9866 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1980 -3.3741 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9636 -3.4646 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2259 -4.2070 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6198 -3.4864 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9729 -0.9776 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4313 -2.0130 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0284 -2.7307 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 9 1 0 0 0 0 3 43 1 0 0 0 0 4 13 2 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 10 14 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 33 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 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 70689920 > 1 > 3 24 22 17 31 42 96 105 26 18 98 27 97 74 56 88 21 16 23 87 25 57 99 63 46 106 69 101 39 34 104 72 85 62 73 48 40 9 58 92 86 102 83 33 11 70 78 61 55 50 51 94 90 93 64 6 79 65 82 32 44 4 41 52 37 75 45 103 47 8 60 89 76 36 49 1 80 12 59 30 95 53 7 54 71 13 20 38 81 77 14 66 91 15 43 10 84 2 5 29 107 68 67 35 19 100 28 > 41 1 -0.17 10 0.08 11 0.28 12 0.09 13 0.4 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.29 19 0.08 2 -0.36 20 -0.15 21 -0.28 22 0.42 23 0.14 24 0.14 25 -0.29 26 0.42 27 -0.28 28 -0.29 29 0.14 3 -0.53 30 0.14 31 -0.28 32 0.14 33 0.14 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.45 5 -0.36 50 0.15 53 0.15 6 0.09 7 -0.14 8 0.08 9 0.08 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 21 23 24 hydrophobe 3 27 29 30 hydrophobe 3 31 32 33 hydrophobe 6 1 6 8 12 13 15 rings 6 12 15 16 17 19 20 rings 6 6 7 8 9 10 14 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0436A48000000003 > 93.6461 > 55.879 > 10939801 23 18201435934557391038 11963148 33 18409727400138443926 1200032 147 10592036964464602559 13140716 1 17981328889876747636 13533116 47 18334861568030630026 13692114 37 18340764957487501162 13782708 43 17822297851300946967 13947934 56 18337387146530008905 15064981 113 14490463171931478203 15510800 12 18114757022356406491 17492 89 18198067979953965038 1813 80 17313678032089822300 19301679 30 18340764853779830496 19841028 212 18335135371779635859 20771845 171 17967822669745609934 208703 8 18338230475711198263 21130935 74 18271810060460575242 21197605 99 18342176661850881318 21267235 1 18272660086128684285 21792934 111 18195248810840175393 21792938 703 18186809092571020067 23569914 152 11819823022596632570 3711267 37 10809613789216515247 4112364 45 10159701313453785131 439807 62 18411984689737186191 4461854 278 17560809882749093719 45266715 3 17894909646096145291 474113 269 17241028943370965744 50009960 94 18188761748065538714 5104073 3 18199761249209203696 5718773 13 18410856534572112543 6004065 56 18411138073271232089 > 649.78 24.14 4.73 1.1 40.74 2.3 0.17 25.15 0.77 -2.81 1.16 -1.25 0.4 -2.14 > 1378.823 > 364.6 > 2 5 10 $$$$