60185321 -OEChem-04162417143D 76 79 0 1 0 0 0 0 0999 V2000 -4.7402 -0.9591 0.6764 S 0 0 1 0 0 0 0 0 0 0 0 0 -4.6404 -2.4053 0.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4713 -3.1924 1.7176 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 4.7053 1.6063 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 4.8421 -0.8957 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6865 0.0292 -0.1541 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7496 1.5491 0.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 3.5366 0.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 -0.4831 -0.7007 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3826 0.5224 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 1.4286 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 1.6259 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 -1.8913 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2000 -0.2701 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.5200 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 2.7032 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 -1.8587 1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7939 0.1888 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7249 0.9150 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2647 -1.3676 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 -0.5421 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 2.6089 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 -1.2555 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 -2.2824 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 -3.0416 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 -0.8554 -2.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 -3.7823 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -4.8436 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 3.6956 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3416 -4.2837 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7834 -3.7965 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7113 -3.0611 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1882 -2.5958 -2.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 -1.8821 -2.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 4.5160 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 5.5199 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4412 5.7432 -1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 -0.4984 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 2.1469 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8723 1.6042 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2624 -2.2679 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8216 -2.6887 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 3.5636 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 -1.3244 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4456 -1.4301 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7072 0.3420 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2201 -0.5643 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2943 1.1568 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6688 1.2808 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0445 1.7686 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9226 0.6279 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1906 -0.9793 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9384 -2.2060 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5158 -1.7685 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 -1.0093 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2073 -0.3057 -2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 -3.0584 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9779 -4.2744 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -5.1928 2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8953 -5.7144 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0393 -5.0461 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3804 -3.4506 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0998 -4.6527 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 -3.1461 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1811 -3.1496 2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0356 -2.5264 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 -3.3959 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -2.1253 -3.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 2.6895 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 3.9588 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 5.0288 2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 6.2587 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 6.0405 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 5.1701 -2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1846 6.4792 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5327 6.2487 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 3 17 1 0 0 0 0 3 65 1 0 0 0 0 4 29 2 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 7 22 2 0 0 0 0 8 29 1 0 0 0 0 8 35 1 0 0 0 0 8 69 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 33 2 0 0 0 0 25 27 1 0 0 0 0 25 32 2 0 0 0 0 26 34 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 M END > 60185321 > 1.2 > 1 4 21 19 23 29 5 10 18 13 26 15 22 9 14 25 7 12 28 20 8 16 6 24 27 3 17 11 2 > 38 1 0.37 10 -0.14 11 0.41 12 -0.14 14 0.19 15 0.31 16 -0.15 17 0.28 2 -0.5 22 0.4 23 -0.15 24 0.03 25 -0.17 26 -0.15 27 0.14 29 0.54 3 -0.68 31 0.14 32 -0.29 33 -0.15 34 -0.15 35 0.3 36 0.28 37 0.28 4 -0.57 43 0.15 5 -0.56 55 0.15 56 0.15 6 -0.6 65 0.4 66 0.15 67 0.15 68 0.15 69 0.37 7 -0.62 8 -0.73 9 0.41 > 12.4 > 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 4 14 18 19 20 hydrophobe 5 6 9 10 11 12 rings 6 21 23 24 26 33 34 rings 6 25 27 28 30 31 32 rings 6 7 10 12 15 16 22 rings > 37 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 03965AE900000001 > 122.9495 > 55.903 > 10319926 262 17335895687253547062 10906281 52 18267595791585181321 11297750 10 18189325793335691517 11456790 92 18191320291139378689 11488393 25 18341884200110632661 11763715 3 18049177566019133230 12160290 23 17399834525663682717 12166972 35 17823143336972340263 12788726 201 18122648075026667158 12977781 61 17969796356883010435 13008946 113 18337965557770441349 14068700 675 18115871793607690030 14150023 24 18124306370932906824 14150023 79 18196653127838122343 14394314 77 17977386040799254577 14784336 7 18262796246851340355 14856354 85 16883551547745134393 15200665 1 16973641222930682546 15324884 4 16553968131450516340 15927050 60 18053945336042009359 19315092 285 17315625198278598778 19319366 153 18266740371533308780 21133410 221 16904347329527590056 21133665 82 17983305017484110500 21639891 77 18047181952098416853 22223350 30 18114759230228553323 22956985 138 18408600396419010586 23559900 14 18410288112387030283 3418910 222 18266463106257504890 3886686 26 16466424886672403707 4058900 60 18123200248901978353 44426695 248 17327493678195020171 469060 322 17984715411053771003 5265222 85 17617947267154324157 550186 7 17481135701425310710 6004065 56 18341607101711001247 6086070 43 18194665001089660829 613672 6 18200317589920333743 6669772 16 18265328590071253691 6679774 75 18048862277118310576 9896288 288 17476913559294536554 > 726.87 13.48 8.8 1.93 14.76 14.59 1.01 -11.02 -1.28 -19.64 -2.24 -1.68 -0.53 -2.26 > 1531.745 > 411.1 > 2 5 10 $$$$