15525539 -OEChem-10101914513D 29 30 0 0 0 0 0 0 0999 V2000 -2.1210 -2.8336 1.0041 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 2.8336 1.0045 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 2.8341 1.0017 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 -2.8341 1.0021 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.8120 2.8821 -1.0076 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -2.8822 -1.0078 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.8061 -2.8832 -1.0120 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 2.8831 -1.0123 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.1516 -0.0012 -2.0138 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1514 0.0012 -2.0143 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 0.0000 0.9135 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 0.0000 1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 0.0000 1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 0.0000 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 0.0000 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9359 -1.2081 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 1.2081 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9356 1.2079 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -1.2079 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0521 1.2076 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 -1.2076 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0523 -1.2084 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0523 1.2084 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6106 -0.0006 -0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 0.0006 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 0.8498 2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 -0.8492 2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 -0.8499 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 0.8493 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 M END > 15525539 > 0.8 > 1 4 5 2 3 > 25 1 -0.11 10 -0.11 11 -0.56 12 0.42 13 0.42 14 -0.14 15 -0.14 16 0.11 17 0.11 18 0.11 19 0.11 2 -0.11 20 0.11 21 0.11 22 0.11 23 0.11 24 0.11 25 0.11 3 -0.11 4 -0.11 5 -0.11 6 -0.11 7 -0.11 8 -0.11 9 -0.11 > 4 > 13 1 1 hydrophobe 1 10 hydrophobe 1 11 acceptor 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 hydrophobe 1 8 hydrophobe 1 9 hydrophobe 6 14 16 18 20 22 24 rings 6 15 17 19 21 23 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00ECE6A300000001 > 91.9897 > 65.986 > 10498660 4 18187363263510352720 10928967 22 16773791541160886847 11135609 201 12469512477206587486 12788726 201 17916310433319301521 13690498 29 18343028821362979471 13782708 43 15122358096973000653 13944108 23 16747041192331400221 14528608 73 18260830431766202446 14790565 3 18196649602335429433 14931854 50 18410292480120519318 15003188 33 18411702054217283884 15064981 194 17896056463147515437 15082195 135 18262798596087486356 15183329 4 18410293592506499268 15188451 53 12679455374902955333 15210252 30 17603311440591748484 15475509 84 10954276585585590414 16989378 47 17200826357701187198 16994733 274 15358515499427989439 17349148 13 15698005149344711388 17909252 39 18059858385232627280 1813 80 14261353595696370507 20775438 99 17626347433163752775 21033648 29 13984668027095875410 21756936 100 11892493177734481842 221357 26 18342178872951443024 22393880 68 18412544323158196734 23559900 14 18271794684176845577 2838139 119 17894635881160418452 3004659 81 18341604863542013906 312425 83 18335141981527984764 4280585 95 17623302567829635702 44062 13 18201716228634093599 46194498 28 18045795734265630136 59682541 52 18412819170768320173 633830 44 17313945200007886227 7970288 3 15769776861785307871 960060 61 18273209811397278838 9709674 26 18340204188918316307 > 568.04 15.04 4.14 1.81 0 0 -0.28 0 -11.29 0 0.09 0 0 0 > 1061.869 > 372.8 > 2 5 10 $$$$