71219188 -OEChem-03282417573D 79 81 0 1 0 0 0 0 0999 V2000 -7.4693 -1.9897 0.6789 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 5.1314 0.2635 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3555 1.3302 -0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 -3.1581 1.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0852 -3.2613 0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 -0.4614 0.0679 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 -2.0707 1.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8423 -0.4743 -1.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8223 -0.2999 -0.3769 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 0.0376 -1.5014 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3006 -2.4409 -0.6822 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2900 -1.4309 -1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5709 0.1489 -0.2987 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4952 -1.0717 -0.1873 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3171 0.8766 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -2.3377 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1685 -2.2075 0.3629 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6731 3.6476 0.2415 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5717 2.3756 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 3.2437 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -3.8617 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 2.4113 1.0112 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5267 -0.9109 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7515 -2.3783 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 1.8421 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 4.3513 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4171 4.7093 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 0.3901 0.7118 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2692 2.7251 2.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 -1.6465 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 0.0032 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 0.1573 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 -0.4272 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 -0.8528 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9388 -1.7871 1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0213 -0.8250 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3891 0.5122 -2.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1097 0.4617 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 -1.4914 -2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 -1.7484 -2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0066 0.2719 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0504 -1.2015 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7511 0.4930 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 0.7402 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 -1.2229 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 2.5464 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 2.7136 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 2.7803 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5664 4.1731 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0711 -4.0790 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 -4.6351 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -3.9757 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 1.6293 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0364 -0.8043 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1593 -0.0328 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1868 -1.7835 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 -3.4318 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 -1.9981 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 1.8836 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 2.4905 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 4.9873 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 3.6393 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9295 5.0309 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 4.3335 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 5.6051 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9140 1.2063 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 0.2717 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 3.5205 2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 3.0304 3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 1.8470 3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 -2.9275 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4449 1.1643 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7907 -0.5736 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 -0.0111 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 -0.5276 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6658 -2.3463 2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1903 0.6704 -3.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5006 0.1503 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1809 1.4594 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 26 1 0 0 0 0 3 13 1 0 0 0 0 3 66 1 0 0 0 0 4 17 1 0 0 0 0 4 71 1 0 0 0 0 5 16 2 0 0 0 0 6 28 1 0 0 0 0 6 30 1 0 0 0 0 7 30 2 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 34 1 0 0 0 0 9 36 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 24 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 30 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 28 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 31 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 34 1 0 0 0 0 33 75 1 0 0 0 0 34 35 2 0 0 0 0 35 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 M END > 71219188 > 1 > 1 58 46 23 39 27 50 32 7 44 53 56 31 35 6 12 34 42 13 52 16 19 25 5 45 28 43 21 60 49 17 36 40 11 37 41 3 51 54 38 55 26 47 10 2 8 24 59 57 48 33 29 4 30 20 14 22 15 18 9 > 29 1 -0.08 11 0.06 13 0.28 14 0.06 16 0.45 17 0.28 2 -0.34 24 0.06 26 0.34 28 0.42 3 -0.68 30 0.66 31 -0.28 32 0.14 33 -0.1 34 0.18 35 -0.11 36 0.44 37 0.28 4 -0.68 5 -0.57 6 -0.43 66 0.4 7 -0.57 71 0.4 75 0.15 76 0.15 8 -0.34 9 -0.57 > 6.6 > 9 1 3 acceptor 1 3 donor 1 32 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 5 1 9 34 35 36 rings 6 10 11 12 13 14 16 rings > 37 > 7 > 1 > 1 > 0 > 0 > 1 > 4 > 043EB7F400000001 > 106.072 > 45.674 > 10675989 125 18126859415283901233 11204353 107 18262522632002917723 11646440 116 18410579483274235562 11720765 8 18411415154803393249 11763715 3 17979106832004433103 12166972 35 17895202082198263750 12522641 24 18199201761921984739 12838863 1 18334852797623639282 13560911 43 18113618976529781616 1361 2 18342465862708996407 13782708 43 17822584901467228107 13811026 1 18334289855979947284 13835254 42 18129951053139133552 14394314 77 18339654330357977424 14725015 67 18335975407621943440 14931854 50 18261974989100799670 15320295 40 17895185568323505690 15351334 14 18116411805037362263 15400415 2 17474954701983520521 15439362 3 18195240250906953265 15890870 6 18191313869995011412 15927050 60 17766001975179205910 17492 89 18053671278611170278 17852330 134 18340190927161814293 18393751 57 18129928075686748250 19026451 147 18409173199222841042 19311894 1 17402904319543270142 19315092 285 17314213489725337266 23559900 14 18335979857492632145 24771293 8 18273500069845964904 24771750 20 17975427016005489485 4015057 19 18335432283290373131 4066623 53 18334003974657539533 463206 1 18338240465451285206 469060 322 18197516046760171312 5265222 85 17255694508061044588 5309563 4 18411424981698258472 6004065 56 18412262873772000290 6669772 16 18124314067155228305 9962374 69 18129937997225063239 > 717.82 16.92 5.7 1.76 30.13 6.36 0.2 -13.12 3.96 -6.59 -1.1 1.24 0.17 0.76 > 1466.407 > 419.7 > 2 5 10 $$$$