6436079 -OEChem-03282405113D 49 49 0 0 0 0 0 0 0999 V2000 -7.6370 2.2256 -0.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 -0.7139 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8032 0.0269 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 1.5208 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 0.0452 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 2.1247 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 1.3219 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6643 -2.1275 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 -0.8572 -2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 -0.6904 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 2.1184 1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 -0.1348 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 -0.8086 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 -2.2712 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 -0.2066 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9677 -0.7799 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 -0.0640 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4598 -0.5544 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6619 -2.0058 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5528 0.1986 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5806 1.6320 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5454 -0.3868 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2071 -0.1320 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3228 1.7205 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 2.0033 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4491 3.1356 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 2.2336 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -2.5822 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 -2.0917 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 -2.8129 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 0.1127 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9431 -1.3283 -2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 -1.4814 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -1.7241 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 2.7700 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 2.7598 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 1.4999 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 0.8927 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 -2.7705 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 -2.3962 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 -2.8440 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 0.8491 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 -1.8218 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 0.9807 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2450 -2.2152 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1860 -2.6646 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7218 -2.2825 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5413 -0.2484 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6158 2.1471 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > 6436079 > 0.8 > 1 13 14 24 23 25 8 3 16 2 9 17 22 4 20 6 15 18 10 21 7 11 19 12 5 > 24 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.14 21 0.5 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.06 5 -0.14 6 0.14 7 -0.28 > 5.8 > 5 1 1 acceptor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 21 > 0 > 0 > 4 > 0 > 0 > 1 > 1 > 006234EF00000001 > 52.2835 > 25.373 > 10066227 112 18412261723385656613 10378564 45 18272368654969011616 10763959 59 18408603686433135049 12730499 353 18341056328026319730 12838862 33 17703500070112498032 13533116 47 18261391114209636786 14211702 104 10951756522130148157 14251757 52 17458352974114785708 14528608 73 18411697703674122707 14931854 50 18272382970733481500 14933364 13 18409450293501350937 15183329 4 17704357658510672281 15778101 99 18335702729101946065 17844677 252 18341056289302632995 18335252 114 18200866297788237037 19377110 9 14562525155283161501 20157964 124 18202285805426679406 20281389 69 18114179705948155029 20645477 70 18059866073451167462 21033648 29 18336536218033025585 21279426 13 18413390925889968481 221357 26 18202283589244939616 22289505 5 18272652372446418432 23081809 10 17748820826554108635 23559900 14 18201718508771085122 29717793 49 17489592237936428460 3004659 81 18341898489650851490 3014965 18 18341330002735843655 4073 2 18040720307093309899 5104073 3 17894344459239813619 59682541 35 8358255909413514132 59682541 52 17561083587796882477 59755656 215 18411137992173476575 > 426.3 19.83 2.36 1.05 29.11 0.4 0.26 7.07 4.76 0.02 -0.32 -0.91 0.07 1.93 > 852.81 > 251.5 > 2 5 10 $$$$