5377538 -OEChem-05092400333D 62 68 0 1 0 0 0 0 0999 V2000 0.2928 -2.3609 -2.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4032 -1.4451 0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 2.3384 -1.8569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 -2.0935 2.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 2.0215 -2.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 2.3824 -0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1568 4.2412 -0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 4.1597 1.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 -1.0801 1.4605 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2741 -3.7484 -0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2001 1.4335 0.8498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 0.1363 -1.0455 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4997 -0.1177 -1.8357 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1216 -1.4051 -1.1870 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9922 -1.9156 -0.2163 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2719 -1.3212 -0.8107 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5581 0.8209 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 0.9391 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 -1.2821 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8322 -1.3634 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 1.0883 -1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 0.0888 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 -0.0684 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 2.1966 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 1.1084 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -2.4100 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 0.7090 2.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 3.0179 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4061 0.0197 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 2.8239 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 -1.9143 -3.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 2.0786 2.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 2.2447 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 -2.3231 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8046 -2.7241 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 -1.1066 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -3.7687 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 -0.0102 3.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 1.3106 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0053 -2.7008 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -0.3560 -2.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -3.0036 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 -1.7940 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 0.5780 -2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8705 0.8609 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 -2.6103 -4.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 -1.9842 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -0.9245 -3.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 2.5844 3.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 3.1940 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7291 -3.1976 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 -3.8961 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9812 -4.0338 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 -4.5431 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1835 0.6693 4.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 -0.7680 4.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 -0.4666 3.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8300 -2.1864 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 -2.2039 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3149 -3.7266 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 4.5522 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5462 -0.1972 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 31 1 0 0 0 0 2 16 1 0 0 0 0 2 35 1 0 0 0 0 3 18 1 0 0 0 0 3 28 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 33 1 0 0 0 0 6 39 1 0 0 0 0 7 28 2 0 0 0 0 8 30 1 0 0 0 0 8 61 1 0 0 0 0 9 36 1 0 0 0 0 9 62 1 0 0 0 0 10 35 2 0 0 0 0 11 39 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 30 2 0 0 0 0 25 33 2 0 0 0 0 26 34 2 0 0 0 0 26 37 1 0 0 0 0 27 32 2 0 0 0 0 27 38 1 0 0 0 0 29 36 2 0 0 0 0 29 39 1 0 0 0 0 30 32 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 34 36 1 0 0 0 0 34 51 1 0 0 0 0 35 40 1 0 0 0 0 37 52 1 0 0 0 0 37 53 1 0 0 0 0 37 54 1 0 0 0 0 38 55 1 0 0 0 0 38 56 1 0 0 0 0 38 57 1 0 0 0 0 40 58 1 0 0 0 0 40 59 1 0 0 0 0 40 60 1 0 0 0 0 M END > 5377538 > 0.8 > 4 13 9 3 1 11 5 7 12 10 2 6 8 > 45 1 -0.56 10 -0.57 11 -0.57 12 0.14 13 0.06 14 0.42 15 0.06 16 0.28 17 -0.14 18 0.28 19 -0.14 2 -0.43 20 0.42 21 0.49 22 0.09 23 0.03 24 0.09 25 -0.01 26 -0.14 27 -0.14 28 0.63 29 0.09 3 -0.43 30 0.08 31 0.28 32 -0.15 33 -0.07 34 -0.15 35 0.66 36 0.08 37 0.14 38 0.14 39 0.63 4 -0.57 40 0.06 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.23 61 0.45 62 0.45 7 -0.57 8 -0.53 9 -0.53 > 3.6 > 14 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 13 14 19 21 23 25 rings 6 17 22 24 27 30 32 rings 6 19 23 26 29 34 36 rings 6 3 12 17 18 24 28 rings 6 6 23 25 29 33 39 rings 8 12 13 14 15 16 17 20 22 rings > 40 > 0 > 5 > 0 > 0 > 0 > 1 > 180 > 00520E0200000004 > 170.1758 > 71.228 > 10863032 1 18261941964770232022 11640471 11 17487053358604374408 12422481 6 18339094721930446363 12608794 3 17689431590373565176 12633257 1 17897716562475327962 12788726 201 18267036105115301624 14068700 675 18261390104697175890 14955137 171 17340153403954836535 16945 1 18410566280091191223 18981168 100 17487083092483304678 20600515 1 17128752489056065167 22121540 332 15050354227969107843 23419403 2 18056745753803370753 3380486 77 17901403494844652015 3493558 16 18336252458249465917 35225 105 17838097820069486113 392239 28 18056196014842304698 460360 51 18270974432161561982 463206 1 17828767583524231650 469060 322 18265626552736428120 56638632 33 18117822520450949202 57527306 92 16915398811822446744 57527452 28 17909847744404622918 6086070 43 17772463737230215735 70251023 43 18052014456137500911 9981440 41 17200206167753707770 > 758.62 6.73 4.67 2.89 4.35 0.82 0.74 -1.71 1.84 -3.07 0.17 -0.62 0.7 0.15 > 1756.135 > 381.2 > 2 5 10 $$$$