93321 -OEChem-03282414343D 60 60 0 1 0 0 0 0 0999 V2000 -4.3099 0.8234 0.3403 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 -0.8721 0.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3819 -1.9023 0.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8946 0.8392 -0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6769 -2.7162 -0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 3.5242 -0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4057 -1.0494 -0.2507 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6895 0.3838 0.1992 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0076 -1.4968 0.1761 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5401 1.3145 -0.1950 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9536 -0.4515 -0.1888 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7459 2.7261 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6099 -0.2416 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -0.7124 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -0.0777 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 -0.5867 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 0.0380 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7769 -0.4533 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0325 0.1805 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3721 -0.3348 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5851 0.3780 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9184 -0.0765 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1308 0.6523 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4306 0.1114 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5360 -1.1517 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8437 0.4055 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9832 -1.7064 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4431 1.3806 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 -0.3868 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6631 3.1763 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7819 2.7233 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 -0.4954 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 0.8464 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 -1.8060 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 -0.4795 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 -0.3094 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 1.0133 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 -1.6772 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2119 -0.3753 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4987 -0.1845 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 1.1293 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 -1.5432 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 -0.2411 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 0.0245 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9834 1.2658 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2799 -1.8466 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7635 0.8368 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 -2.5515 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4490 -1.4114 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -0.2085 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4780 1.4593 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6006 0.2091 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8932 0.0765 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0307 -1.1556 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 4.4160 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0558 1.7248 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1457 0.5368 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5486 -0.9528 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2851 0.6467 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4590 0.2355 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 46 1 0 0 0 0 4 8 1 0 0 0 0 4 47 1 0 0 0 0 5 9 1 0 0 0 0 5 48 1 0 0 0 0 6 12 1 0 0 0 0 6 55 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 M END > 93321 > 1.2 > 1 121 4 145 27 133 57 77 148 125 89 117 144 85 131 45 58 114 153 92 139 50 130 62 134 42 147 12 151 102 99 61 60 122 107 69 76 56 84 129 105 79 8 14 34 94 106 11 132 138 64 137 15 47 155 127 33 5 63 104 135 66 23 119 81 143 118 113 26 41 71 141 16 100 59 123 67 68 101 55 96 39 72 35 150 149 13 124 116 83 108 19 29 136 43 140 48 32 51 120 36 87 28 6 49 22 142 10 154 21 54 115 90 20 146 53 46 2 9 98 126 88 25 86 82 111 78 112 73 109 37 17 91 103 38 70 128 152 44 24 40 3 95 74 18 75 31 65 7 93 97 52 110 30 80 > 17 1 -0.56 10 0.28 11 0.56 12 0.28 13 0.28 2 -0.56 3 -0.68 4 -0.68 46 0.4 47 0.4 48 0.4 5 -0.68 55 0.4 6 -0.68 7 0.28 8 0.28 9 0.28 > 14.2 > 12 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 6 1 7 8 9 10 11 rings > 24 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 00016C8900000001 > 31.7654 > 60.958 > 100830 39 18411136901157259841 10299344 5 18113616785880208794 10411042 1 18051130591662198231 11315181 36 18260266348521591977 12082328 90 18411699872484907958 12089408 11 18186519913640713034 12091667 2 18408605872750473155 13885169 127 18410856551403412790 14251764 18 17967249797732178874 14251764 46 17894911846152848626 14428016 248 17967257512284824572 15061470 23 18335417977260880604 15328684 2 17896587411136539424 15510794 2 18202005409478680150 21315763 28 18409167731444363668 21362267 313 18337104555330917090 21792961 116 17418096495031384194 232437 2 18335138701312583242 249057 3 16271923848994261334 33684 2 18334012805579206690 5758199 1 17821728330200557082 57676310 188 17675918807454888898 59567204 34 18412263896238733985 67123 10 18409730678004852206 8209 1 18408323298800035814 > 458.69 41.16 2.07 0.68 118.1 1.31 0 6.03 0.17 -7.46 0.03 0.13 -0.02 -0.43 > 874.09 > 279.6 > 2 5 10 $$$$