70311978 -OEChem-03292402333D 52 54 0 1 0 0 0 0 0999 V2000 -0.0820 -0.8323 -2.1988 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 -1.0492 -0.2625 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 -1.1246 1.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 -0.2330 -0.6856 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9420 1.2027 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 1.6207 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 3.0012 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 -0.6412 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 2.0836 -1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1201 0.3124 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 -2.1779 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 3.9097 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0725 -1.2829 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7858 -0.3315 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2878 -1.5312 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 3.4697 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5082 -1.0667 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8144 -0.1961 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2591 -1.6664 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5655 -0.7958 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7752 -0.5062 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8876 -0.2360 1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0259 1.8474 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9509 -0.8924 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6644 -1.4895 1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9031 -1.3946 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 -0.4053 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2398 0.8837 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 1.6393 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 2.8660 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 3.4954 2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 -1.4330 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8657 1.7850 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7365 0.0898 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 -2.5202 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 -3.0880 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 4.9555 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 4.1483 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2531 -1.1814 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 0.3730 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0541 -2.2350 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 -0.6811 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 -0.1119 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3866 0.0069 2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9825 -1.3260 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8970 0.1877 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4906 2.1732 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0265 2.2922 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5008 2.2565 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9028 -0.8018 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5729 -1.8743 2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8070 -1.7016 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 32 1 0 0 0 0 3 8 1 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 21 2 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 2 0 0 0 0 12 37 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 70311978 > 0.8 > 1 138 33 43 65 59 84 76 95 46 2 35 41 135 27 124 99 85 17 115 136 38 39 37 5 72 64 109 57 93 63 21 102 86 98 105 60 18 34 79 134 103 94 8 45 11 104 131 13 112 61 42 22 75 28 119 20 26 66 88 78 74 127 128 24 50 106 10 100 36 111 140 77 108 31 126 68 96 51 9 15 110 83 62 117 25 92 6 121 87 14 125 16 49 97 44 107 82 56 71 40 122 130 89 139 54 114 47 3 101 30 29 123 23 58 116 48 129 113 120 80 19 12 132 73 67 7 32 4 69 81 118 70 137 52 53 91 90 55 133 > 36 1 -0.57 10 0.14 11 0.2 12 -0.29 13 0.57 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 -0.15 21 -0.15 24 -0.15 25 0.16 26 -0.15 3 -0.62 32 0.37 33 0.15 37 0.15 38 0.15 39 0.15 4 0.58 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.28 50 0.15 51 0.15 52 0.15 6 0.14 7 0.14 8 0.17 9 -0.15 > 7.4 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 3 10 22 23 hydrophobe 6 14 15 17 18 19 20 rings 6 3 8 21 24 25 26 rings 6 5 6 7 9 12 16 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0430E02A00000001 > 54.0499 > 35.522 > 10074138 170 15882059732861379011 10162869 55 18272366482939529855 11405975 8 18262519320439882283 11421498 54 17896029954392892114 11456790 92 18261122833767767561 11545043 162 16732695048300448807 11646440 116 17775293746461763379 11828532 37 16844717759973547107 12107698 1 18335139787348439705 12166972 35 18272929470534690075 12403259 118 18273216426454426079 12403260 363 18270673298813757719 12516196 113 18334290964150334946 12616971 3 18201161048619382543 12633257 1 18411139151614264415 12788726 201 18188770544753997058 13004483 165 18336255753064264722 13257819 37 9799118721556123648 13590594 115 18334573525342639548 13968360 50 10807939249912552244 14117953 113 18200880574285922517 14466204 15 18337389327624042729 14739800 52 17413578790246584920 14849402 71 18189060948197790677 14950920 106 18261119625326970163 15238133 3 18409455773368015518 15295992 7 18187935035822673627 15420108 30 17628339778693634028 15849732 13 18060138743380755598 17868525 174 18335134306326676025 17909252 39 13551733090840902928 17980427 23 17774430685140999925 1813 80 18411980265651995550 192875 21 18059863882526904881 20715895 44 18201722800372010289 21033648 29 16988265552304027802 21298829 104 17916591917334216057 21315763 76 18201720618602457281 2132832 1 17556835212390915343 21344244 246 8213602038140071512 21521239 73 10665217126195070832 22956985 138 10374502944591943708 23558518 356 17979345683932082406 23559900 14 16660358225353486343 3411729 13 18128530669237744056 345986 75 17896862284748002570 3552219 110 18113623357655081724 4258327 124 10807060792216000458 4325135 7 11600004340749020267 5104073 3 18268434706119524739 513202 73 18049165471555173946 57724786 102 18115594875691273725 58260988 587 16517112798356875204 5895379 119 17131014042793610464 6086070 43 18117531051591190759 6328613 192 18270967950802931528 6371009 1 18272086081356580801 653340 110 17771634446789116713 6823239 73 15213297568785174297 8509985 295 18411421717232781294 9971528 1 18060706082864775406 9981440 41 17187832659300285752 > 519.24 14.9 3.37 1.6 12.21 4.43 0 -4.7 -5.69 -2.07 0.26 -0.34 -0.13 -1.62 > 1100.761 > 286.5 > 2 5 10 $$$$