24825427 -OEChem-05042415103D 76 79 0 1 0 0 0 0 0999 V2000 -2.3893 -0.3636 -0.9455 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 -0.7283 0.3010 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0433 -2.0952 0.1384 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7860 -0.9237 1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4102 -2.8751 1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -1.8045 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8382 -2.4294 1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 0.2087 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 -0.3839 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 1.5832 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 0.1763 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7278 -0.5899 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 -0.7137 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 1.4396 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 1.9851 2.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5293 2.4864 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 -1.6091 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6783 0.3787 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1265 -1.7863 -1.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4226 2.2048 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6135 3.2900 2.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7528 3.7914 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6599 -2.5507 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2948 4.1931 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 2.7330 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0270 0.1510 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4752 -2.0140 -2.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4253 -1.0454 -1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4898 -3.4047 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2629 1.6553 -2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7689 2.2342 -3.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4346 -4.3281 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0798 1.1347 -4.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3978 -2.6596 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 -0.4642 2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7836 -0.5075 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -2.6025 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 -3.9565 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 -1.8800 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 -2.5242 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 -2.9104 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1639 -2.6723 2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7889 -0.4067 -1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 -1.3363 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 -0.1017 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 2.0002 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 1.2938 2.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 2.2104 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0888 -2.2036 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 -0.9691 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3832 1.3172 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 -2.5488 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2141 1.6042 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 3.0577 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 3.6024 3.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2785 4.4964 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 -3.2011 1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3267 -1.9629 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 5.2095 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 3.4192 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8331 3.3329 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7669 0.9054 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7854 -2.9450 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4755 -1.2225 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 -2.7578 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8265 -4.0059 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0232 0.9821 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3723 1.0471 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6725 2.8287 -3.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 2.9070 -3.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1339 -3.7554 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0174 -4.9297 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8797 -5.0104 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8532 0.4612 -3.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4410 1.5686 -5.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1866 0.5418 -4.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 34 1 0 0 0 0 4 7 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 9 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 20 1 0 0 0 0 14 46 1 0 0 0 0 15 21 1 0 0 0 0 15 47 1 0 0 0 0 16 22 2 0 0 0 0 16 48 1 0 0 0 0 17 23 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 26 1 0 0 0 0 18 51 1 0 0 0 0 19 27 2 0 0 0 0 19 52 1 0 0 0 0 20 25 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 24 2 0 0 0 0 21 55 1 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 23 29 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 30 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 2 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 32 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 33 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 M END > 24825427 > 1.2 > 1 4 62 12 46 38 17 52 23 42 85 95 36 84 39 73 51 48 57 64 34 93 69 68 80 19 86 74 53 5 28 50 87 43 13 89 16 67 24 58 92 11 10 79 72 41 61 71 20 91 37 56 27 65 49 59 44 18 2 94 22 55 8 60 88 25 29 78 45 66 54 90 9 40 63 70 77 26 7 47 30 14 82 3 76 33 35 32 81 31 83 15 6 21 75 > 33 1 -0.87 10 0.03 11 -0.14 12 0.1 13 0.14 14 -0.29 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 0.51 20 0.14 21 -0.15 22 -0.15 24 -0.15 26 -0.15 27 -0.15 28 -0.15 43 0.4 46 0.15 47 0.15 48 0.15 51 0.15 52 0.15 55 0.15 56 0.15 59 0.15 6 0.14 62 0.15 63 0.15 64 0.15 8 -0.17 9 -0.14 > 12.8 > 10 1 1 cation 1 1 donor 1 32 hydrophobe 1 33 hydrophobe 5 11 13 17 23 29 hydrophobe 5 14 20 25 30 31 hydrophobe 5 2 3 4 5 7 rings 5 2 3 6 8 9 rings 6 10 15 16 21 22 24 rings 6 12 18 19 26 27 28 rings > 33 > 2 > 0 > 1 > 0 > 0 > 1 > 1 > 017ACE5300000001 > 98.6368 > 51.082 > 10290309 65 17903365045743890304 12160290 23 17915481414072759488 12166972 35 18261945246479011774 12788726 201 18343589516569418001 133893 2 17749968691150328612 13540713 5 18339934705870169080 14068700 675 18269539568880879938 14347332 77 18201148841895143794 18365409 1 17839453385010986929 20775438 99 17334453557388958183 21033650 10 18341908393603336909 2132832 1 18339072693037962208 22907989 373 18338255811253187780 23559900 14 18261101985485088762 25147074 1 18339652127028639616 460360 51 18188507778559797488 508180 173 17024581193171554172 513532 50 17416114208267742184 57527295 17 18270679912804676867 70251023 43 18271793606019352219 > 674.14 13.23 5.23 3.11 2.3 0.91 -2.93 -9.78 -10.91 5.13 2.8 2.51 2.14 -5.72 > 1417.658 > 381.6 > 2 5 10 $$$$