5281252 -OEChem-04242404143D 97 97 0 1 0 0 0 0 0999 V2000 -14.8126 -1.8800 -0.9799 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4435 -0.3535 -1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9672 -0.6383 -1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4081 -1.6677 -0.8747 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.9606 -0.1849 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0982 -1.1629 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7306 -0.5313 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2103 0.9246 -2.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6850 -1.5253 -2.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6165 0.3455 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3612 -0.3527 2.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2790 1.2210 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9507 1.7918 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9648 3.2431 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7851 1.1308 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4448 1.6653 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3411 0.9178 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9494 1.3650 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 2.8110 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9665 0.4630 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9078 -0.0173 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8961 0.1536 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7639 -0.9701 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 0.6784 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2452 0.7222 -1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1255 2.0158 -1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1751 -2.3664 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4910 -0.5340 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3593 -0.2983 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4600 2.5169 -3.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6952 3.1001 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2763 -1.2768 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0383 -0.7658 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7914 -0.0831 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7774 -1.4779 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 -0.9852 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6206 -0.7988 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8538 -2.9401 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 -0.5386 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2682 -1.2863 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 -2.4306 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2605 -0.9721 -2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5367 0.2881 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9147 -2.6285 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8577 -0.4337 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2034 -2.0136 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6339 0.8158 -3.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6793 1.7983 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1444 1.1457 -2.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0915 -1.7440 -3.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6214 -1.3004 -2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7517 -2.4427 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8658 -0.0081 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7110 0.6151 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2934 -0.4768 2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8416 -1.1236 2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0610 -2.5358 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0265 1.6489 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9041 3.3372 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1526 3.8185 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8873 3.7390 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8266 0.0752 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 2.7091 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4720 -0.1304 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1751 3.0393 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 3.0846 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 3.4710 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 -0.5585 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4552 -0.4029 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5296 0.9689 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7363 0.7762 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3521 -0.8087 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1754 1.6708 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8140 -0.0206 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3654 -3.0949 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9752 -2.7195 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5416 -2.3898 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3290 0.5046 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -1.2908 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6140 3.1648 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1699 3.0857 -3.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0800 1.6919 -3.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5573 3.5630 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9408 3.8777 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0105 2.7661 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3986 -2.3139 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9438 0.2808 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 0.9381 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6737 0.2552 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3906 -3.0710 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8824 -3.4221 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3787 -3.5012 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 0.5066 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1575 -2.3278 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 -3.0918 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 -2.6579 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 -2.7037 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 57 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 6 1 0 0 0 0 4 44 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 11 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 12 2 0 0 0 0 10 53 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 13 1 0 0 0 0 12 58 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 16 1 0 0 0 0 15 62 1 0 0 0 0 16 17 2 0 0 0 0 16 63 1 0 0 0 0 17 18 1 0 0 0 0 17 64 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 20 24 1 0 0 0 0 20 68 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 25 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 29 2 0 0 0 0 24 73 1 0 0 0 0 25 26 2 0 0 0 0 25 74 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 28 32 1 0 0 0 0 28 78 1 0 0 0 0 29 34 1 0 0 0 0 29 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 32 33 2 0 0 0 0 32 86 1 0 0 0 0 33 35 1 0 0 0 0 33 87 1 0 0 0 0 34 36 2 0 0 0 0 34 88 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 36 41 1 0 0 0 0 37 40 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 39 40 2 0 0 0 0 39 93 1 0 0 0 0 40 94 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 M END > 5281252 > 1.6 > 1 7 46 28 27 22 25 21 32 8 6 43 23 29 37 30 42 13 24 16 44 47 40 4 19 34 18 31 26 3 5 35 38 20 11 39 9 12 45 2 14 17 33 36 15 10 41 > 55 1 -0.68 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.15 21 0.14 22 0.14 23 -0.28 24 -0.15 25 -0.29 26 -0.28 27 0.14 28 -0.15 29 -0.15 30 0.14 31 0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.14 36 -0.14 37 -0.15 38 0.14 39 -0.15 4 0.28 40 -0.15 41 0.14 5 -0.14 53 0.15 57 0.4 58 0.15 6 0.14 62 0.15 63 0.15 64 0.15 68 0.15 7 -0.28 73 0.15 74 0.15 78 0.15 79 0.15 86 0.15 87 0.15 88 0.15 89 0.15 93 0.15 94 0.15 > 13.8 > 11 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 19 hydrophobe 1 27 hydrophobe 1 38 hydrophobe 1 41 hydrophobe 3 2 8 9 hydrophobe 3 26 30 31 hydrophobe 4 21 22 23 25 hydrophobe 6 2 3 4 5 6 7 rings > 41 > 1 > 0 > 10 > 0 > 0 > 1 > 1 > 005095E400000001 > 93.2617 > 55.851 > 12013929 2 13551478042312284160 12013929 94 17989485204680865339 12559415 90 15936125253502182541 15219723 13 11959733768154694748 21026386 80 15574986227681478387 21057603 130 18410291394923829009 22082594 50 18055353541527452089 232437 2 17988639675812250067 3092352 35 18201436944871809018 57303763 39 17418085542801917751 57828716 42 18273493476860266363 9663363 56 16153429433165363170 > 837.89 97.7 2.86 1.97 106.09 1.2 -1.63 -1.46 -41.69 5.03 -0.31 -3.17 0.89 -9.66 > 1669.104 > 495.1 > 2 5 10 $$$$