6419725 -OEChem-09032120463D 96 97 0 1 0 0 0 0 0999 V2000 11.8843 -0.2587 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0632 0.2343 0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3911 -0.1847 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8408 1.2263 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6335 1.4930 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4761 -0.5875 1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5366 -1.7286 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6013 0.5823 2.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8807 1.9245 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8891 -1.2128 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5960 0.3637 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7863 -0.3839 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9118 -0.1044 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1752 -0.2786 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6868 0.0059 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7873 2.2112 -1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5929 -1.6865 2.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5618 0.6060 2.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6435 -0.3732 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5014 0.2476 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2097 0.4161 -2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1998 -0.3097 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0118 1.3152 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7184 0.6899 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6041 1.6809 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3948 -1.1371 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3561 3.1591 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5740 0.8213 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 -1.2477 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1567 1.1154 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -2.1088 -1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7943 -2.2577 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1317 0.2554 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 0.5452 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 -3.6844 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 -1.2506 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -0.4409 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 2.0111 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -1.3638 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -0.3048 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1743 -0.5412 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0007 -0.5428 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6040 -0.8593 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8205 1.1649 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9766 1.8354 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7165 -2.3768 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4872 -1.8435 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1489 -2.1046 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5942 0.4005 3.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6941 1.6571 2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3026 0.3233 3.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8063 -2.2230 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3683 -1.3320 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2533 2.8237 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3217 1.1192 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7778 -0.8459 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9374 0.6162 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7080 0.5093 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3502 -1.2169 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9193 2.6792 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3438 3.0025 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4376 1.5108 -2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6346 -1.2946 2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0903 -2.1284 3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3875 -2.4965 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5673 1.0015 2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1489 1.4326 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0257 0.3079 3.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9637 -1.1072 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8212 -0.4213 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1572 0.1869 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7589 -0.1427 -2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3960 1.4808 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6741 2.0291 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6356 0.6955 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1573 0.4756 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9994 1.7067 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8514 -1.8176 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4740 3.3820 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2391 3.6244 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1921 3.6571 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8029 -0.2401 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 -0.6122 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 2.1739 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7489 -2.7672 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3843 -0.8030 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1241 -4.3909 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5003 -3.9110 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 -3.9017 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -0.2320 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 -1.4653 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8232 2.5916 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 2.2269 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 2.3977 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 -2.3558 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 0.6889 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 41 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 9 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 9 2 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 54 1 0 0 0 0 10 12 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 19 2 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 21 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 17 65 1 0 0 0 0 18 66 1 0 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 19 22 1 0 0 0 0 19 69 1 0 0 0 0 20 23 2 0 0 0 0 20 70 1 0 0 0 0 21 71 1 0 0 0 0 21 72 1 0 0 0 0 21 73 1 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 25 1 0 0 0 0 23 74 1 0 0 0 0 24 75 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 78 1 0 0 0 0 27 79 1 0 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 28 30 1 0 0 0 0 28 82 1 0 0 0 0 29 31 2 0 0 0 0 29 83 1 0 0 0 0 30 33 2 0 0 0 0 30 84 1 0 0 0 0 31 32 1 0 0 0 0 31 85 1 0 0 0 0 32 35 1 0 0 0 0 32 36 2 0 0 0 0 33 34 1 0 0 0 0 33 86 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 39 1 0 0 0 0 36 90 1 0 0 0 0 37 40 1 0 0 0 0 37 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 39 40 2 0 0 0 0 39 95 1 0 0 0 0 40 96 1 0 0 0 0 M END > 6419725 > 1.2 > 9 98 3 1 66 5 25 112 131 46 79 41 75 56 55 23 16 35 95 96 12 21 72 51 110 2 123 28 17 60 57 24 62 89 114 101 36 59 11 106 33 64 130 50 10 45 86 133 94 38 19 121 127 30 122 20 105 87 27 108 67 107 74 43 7 85 90 4 100 99 71 120 83 103 32 26 40 118 125 92 65 124 18 104 113 88 78 37 14 49 8 77 48 76 84 6 73 132 116 42 117 81 34 29 93 80 128 63 111 97 58 91 15 39 129 52 53 31 109 115 61 54 82 68 47 44 126 70 102 13 119 22 69 > 47 11 -0.29 13 -0.14 14 0.14 15 -0.28 16 0.14 19 -0.15 2 0.28 20 -0.15 21 0.14 22 -0.14 23 -0.15 24 0.14 25 -0.14 26 -0.15 27 0.14 28 -0.15 29 -0.15 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.14 35 0.14 36 -0.15 37 -0.15 38 0.14 39 -0.15 4 0.14 40 -0.15 5 -0.28 54 0.15 55 0.15 6 0.14 69 0.15 70 0.15 74 0.15 78 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 9 -0.29 90 0.15 91 0.15 95 0.15 96 0.15 > 11.6 > 8 1 24 hydrophobe 1 27 hydrophobe 1 35 hydrophobe 1 38 hydrophobe 3 1 7 8 hydrophobe 3 6 17 18 hydrophobe 6 1 2 3 4 5 9 rings 6 6 10 12 13 14 15 rings > 40 > 1 > 0 > 9 > 0 > 0 > 1 > 1 > 0061F50D00000009 > 99.9559 > 40.601 > 11409948 8 18411138034627049749 12559415 86 12535356675528496983 12559415 90 15646771181194459487 14251920 17 18272368672138266685 15424357 1 14117799128333064129 15706992 2 17561366179502013454 15890870 6 18272930510744768828 16992610 120 14477240466248505373 20501277 279 18272369784498100266 21102433 48 15719110257939319339 3991529 128 17989207053860914532 54131252 152 14201404881637532105 57303763 39 16845282883512736959 57828716 8 15791733018824791987 9663363 56 11963388539871884324 > 823.18 84.6 2.43 1.94 7.48 0.46 -1.1 -17.43 -36.9 2.07 0.86 -1.89 0.45 1.85 > 1664.006 > 477.6 > 2 5 10 $$$$