54721880 -OEChem-10101914523D 43 44 0 0 0 0 0 0 0999 V2000 6.2250 -0.6912 -2.0135 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 3.1958 -0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8465 2.4803 -1.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 2.3220 0.8837 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5066 0.2272 -0.5443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 -2.8879 0.6327 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4444 -0.4296 0.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 0.0507 1.3668 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 -2.1526 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 -0.7118 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3010 -2.2618 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 -2.6535 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 1.5759 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 0.8795 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7893 1.8889 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8194 -0.2024 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 1.1751 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2759 0.0840 1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -0.1225 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7699 -1.4112 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 0.9738 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 -1.6035 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 0.7817 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 -0.5070 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2257 -2.5173 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1796 -3.0982 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 -3.6860 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4446 -2.7315 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8693 -2.0758 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4600 -1.3803 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7314 -2.5189 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 -2.7843 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4402 -0.6625 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3898 0.6889 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7398 -0.7695 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 -0.7001 2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 1.0406 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 -0.8534 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 3.7258 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3573 -2.2736 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 1.9835 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 -2.6066 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 1.6351 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 2 39 1 0 0 0 0 3 13 2 0 0 0 0 4 17 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 30 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 M END > 54721880 > 0.8 > 20 6 12 14 13 21 17 16 2 10 22 19 18 11 9 15 8 7 1 4 5 3 > 30 1 -0.19 10 0.45 13 0.62 14 0.19 15 0.09 16 0.3 17 0.62 18 0.44 19 -0.14 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 3 -0.57 31 0.36 32 0.36 38 0.37 39 0.45 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.42 6 -0.99 7 -0.62 8 -0.73 9 0.33 > 5 > 9 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 8 donor 3 9 11 12 hydrophobe 6 19 20 21 22 23 24 rings 6 5 7 10 13 14 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0342FD5800000014 > 73.3903 > 45.671 > 10498660 4 18334008402409494986 10730089 88 18342457036503223563 10928967 22 18201716297148634494 10968037 57 17988077936844901431 12363563 72 16773792559537445472 12467345 10 18114186379831370502 12553582 1 18264198283063865587 12616971 3 16950834813566236400 12633257 1 14620796016012277164 12670546 177 18260830380416635228 12788726 201 18337382743449981369 13103583 49 16056337126993265483 13402501 40 18202005442736157542 13785724 45 17685787118025627499 13941206 138 17968658211797988315 14251751 18 18341887468849556018 14251757 5 18408604742825680689 14363568 33 17832156287166567899 14617045 38 18413111645362458331 14790565 3 18051129186284856529 14910302 57 18340475691239018908 15188451 53 12463275986654944069 15415430 112 18334572434494253833 15575132 122 17386842812498126557 17349148 13 14261344808035306005 17870717 6 18343586209180277821 193927 3 17418104195986756526 20645477 70 17203316828414765856 20693207 138 18201708557653853888 20871999 31 18408041805767633034 21307412 95 18202562882641943687 2215653 11 18201991145190254119 22393880 68 18409169892451145622 22849339 104 18408038533288026751 22950370 63 18340495567920546603 23379529 103 18272660086186609166 23559900 14 18342729707425082416 2838139 119 14056993966981221742 3004659 81 18189327988454103298 3117164 225 10447388479327393028 3298306 158 18201429221281063663 3886686 26 11383020105985043820 4058900 60 17757265982410493297 44062 13 18412823573120523070 469060 322 13335607681889125889 574716 61 17313387850470194774 59755656 520 17988083267310714209 633830 44 16443630078277361504 6823239 73 18343009013442919304 9709674 26 18340755048338007945 > 449.1 12.28 3.07 1.41 11.9 0.19 -0.03 -4.79 -5.61 -3.66 -0.23 0.97 -0.25 1.03 > 959.522 > 250.8 > 2 5 10 $$$$