51743387 -OEChem-05122405483D 72 73 0 1 0 0 0 0 0999 V2000 0.5142 1.5617 -0.8825 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 -2.6723 2.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -1.1512 -1.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7583 0.1069 0.8983 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5047 -2.1466 -0.8717 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 1.8467 0.4165 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1776 2.3797 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 -0.5988 0.6905 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1805 1.1579 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3351 2.9703 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8874 1.3153 -1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -0.3729 2.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 0.3279 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 1.9269 -2.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 -1.3016 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4171 4.0821 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 0.6047 1.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 -1.8064 1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 0.9102 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1497 0.8731 -3.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3991 1.4638 2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 -2.9640 -2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 2.0460 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 1.7692 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7966 -0.0071 3.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4048 -2.2453 -3.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -2.4647 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 -1.8111 -2.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0614 2.9640 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 -3.8223 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 -3.8968 2.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5132 -1.0452 -3.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 1.1209 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 3.1272 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 2.9067 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -1.4118 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9119 2.5583 2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 3.3948 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 0.8466 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 0.5256 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 0.2179 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 -0.2841 2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 2.7004 -2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6834 2.4123 -3.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 4.5671 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3256 4.8529 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 3.7133 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 0.7171 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 -2.2164 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4356 0.1023 -4.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 1.3317 -4.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9683 0.3874 -3.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 -3.8718 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -3.2585 -2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 1.6828 3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6526 2.2121 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 0.5222 3.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 0.0847 4.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 -1.0784 3.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 -1.3617 -3.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4718 -2.9075 -4.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -2.0228 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4037 -2.6940 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7692 -1.1747 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9905 2.3905 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0722 3.5313 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 3.6943 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 -4.6437 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 -4.7036 3.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9619 -0.1356 -4.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5184 -0.7533 -3.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 -1.6589 -4.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 18 1 0 0 0 0 2 31 1 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 33 1 0 0 0 0 7 11 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 36 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 27 2 0 0 0 0 19 24 2 0 0 0 0 19 48 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 21 55 1 0 0 0 0 22 26 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 29 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 30 1 0 0 0 0 27 62 1 0 0 0 0 28 32 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 2 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 M END > 51743387 > 1.2 > 14 17 46 26 18 34 36 5 24 3 45 47 9 38 33 19 39 8 43 44 4 29 16 37 11 28 35 2 20 42 22 31 27 7 23 12 10 40 30 13 41 21 6 32 48 15 25 1 > 30 1 -0.57 12 0.48 13 -0.14 15 0.57 17 -0.14 18 -0.04 19 -0.15 2 -0.28 21 -0.15 22 0.3 23 -0.14 24 -0.15 25 0.14 27 -0.15 29 0.14 3 -0.57 30 -0.15 31 -0.01 4 -0.66 48 0.15 49 0.37 5 -0.73 55 0.15 56 0.15 6 0.06 62 0.15 68 0.15 69 0.15 8 0.5 9 0.57 > 15 > 10 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 32 hydrophobe 1 5 donor 5 2 18 27 30 31 rings 5 6 7 10 11 14 hydrophobe 6 13 17 19 21 23 24 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 03158A9B0000000E > 61.6633 > 50.751 > 10190108 129 17828800509181172307 10369192 42 16807040781754309468 10756046 70 18267016163724804931 107951 10 17900297287858772718 11421498 54 17908675656604387803 11578080 2 15357973404659266198 12160290 23 17561358513771802051 12293681 160 17477458264210371825 12788726 201 17772728680429066943 133893 2 17823113718935564258 13642711 20 17824290149365090926 15420108 30 18129931282930156961 17818456 19 17700656706819987847 17980427 26 18041294170342163830 19319366 153 18189071849209571864 21756936 100 17825130330893914564 23419403 2 17112482831111876762 266924 78 18040984159624051667 3380486 145 17541612246803534456 57527585 103 17544492202637898512 > 630.97 8.4 4.93 4.35 1.02 1.07 -2.63 -4.05 -7.13 -1.19 1.46 -1.09 2.9 -6.34 > 1287.456 > 365.3 > 2 5 10 $$$$