55513751 -OEChem-04182421033D 55 57 0 0 0 0 0 0 0999 V2000 4.8145 -1.4009 0.9754 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6126 1.5689 -0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7969 -4.6927 -1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8832 -3.7716 0.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 0.0711 -0.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 1.1301 1.0065 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 0.2379 1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 -0.3376 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 -0.6777 2.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 0.5286 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 -0.1540 2.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 -1.1646 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 0.7927 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 -2.3749 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -0.0090 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0783 1.8179 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6145 -0.4206 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2226 0.9102 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3581 1.4688 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6116 3.1195 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 -3.6672 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1712 2.4214 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4246 4.0722 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5235 -0.8018 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7610 1.8924 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7045 3.7231 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0413 0.1897 -2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6664 1.5199 -1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2641 -5.9916 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 1.2338 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5716 0.3675 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 -1.3398 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 -0.4036 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 -1.6813 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 -0.7814 3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5284 -0.8207 3.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 0.8247 3.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0599 -1.0585 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 -1.3340 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 1.2941 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7985 0.0853 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 -2.4924 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 -2.2334 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7413 0.4626 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 3.4090 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1686 2.1504 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0618 5.0861 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8208 -1.8384 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 2.9345 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3378 4.4651 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7464 -0.0841 -2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0795 2.2774 -2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 -6.7144 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3578 -6.0194 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8824 -6.2576 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 10 2 0 0 0 0 3 21 1 0 0 0 0 3 29 1 0 0 0 0 4 21 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 15 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 21 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 25 2 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 55513751 > 1.4 > 2 82 71 28 27 106 89 70 75 44 26 53 116 123 6 86 139 60 48 61 3 92 25 83 84 30 135 111 51 15 7 54 136 31 62 67 20 36 39 74 134 66 120 57 88 33 32 55 4 77 45 124 154 11 23 21 68 46 17 43 103 63 69 130 117 150 38 22 96 151 18 104 47 112 80 121 99 94 98 95 40 29 133 73 109 125 140 56 50 24 5 34 108 97 16 90 14 114 105 65 110 157 158 93 131 107 138 59 78 72 100 1 87 155 13 126 113 49 10 76 64 145 101 79 132 52 122 146 85 8 58 41 128 35 81 137 141 12 142 148 143 9 19 37 118 159 119 152 147 102 129 91 149 42 153 115 144 156 127 > 36 1 -0.08 10 0.57 11 0.18 12 0.3 13 0.44 14 0.06 15 0.2 16 -0.14 17 0.04 18 0.23 19 -0.15 2 -0.57 20 -0.15 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.43 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 6 -0.57 8 0.06 > 12 > 7 1 2 acceptor 1 4 acceptor 1 6 acceptor 4 7 8 9 11 hydrophobe 5 1 6 15 17 18 rings 6 16 19 20 22 23 26 rings 6 17 18 24 25 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 034F129700000002 > 54.6733 > 35.593 > 10794284 68 18043553766143632859 10920273 25 18053681186985217161 11056379 131 18338794632275830779 11273773 42 17821738251506601396 11607047 74 9001503231530398791 11796584 16 18272367560564922842 11991303 11 18412540986264240871 12616971 3 17241591871865218808 13690498 29 18338520870880925323 13757389 114 18410295805053200709 13782708 43 16916206906045812455 13914758 101 13901907774326196281 14251757 5 18342171150816977657 14790565 3 18194677064956755337 14840074 17 17749672883119198093 15183329 4 17417529103686802592 15230672 131 18339361838906242198 15328829 1 17603870039705660983 15685185 35 17096956713885818868 19304144 158 17843383336575465464 21120745 212 18190738833612819287 21315764 119 18271531884345795740 21716022 299 17320990076182217255 21772528 278 16732997418092874218 249057 25 17531788265239227042 3610482 184 18040723571299635134 38570 142 17895485721838640912 4058900 60 18055074251405920425 4258327 124 17676480640974294581 563151 40 18334297543924409243 5912855 24 17966966127879871059 6703917 75 18270691870510873297 6898599 12 18408603677552420405 9658208 31 18199731614013430563 > 573.09 19.19 5.91 1.91 20.72 9.51 -0.77 -11.9 6.98 -15.76 1.83 3.49 0.13 -2.2 > 1187.792 > 327.8 > 2 5 10 $$$$