73604000 -OEChem-05092417053D 60 63 0 1 0 0 0 0 0999 V2000 -1.9802 -2.9103 -0.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6342 -1.7629 0.9474 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 3.1553 0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 0.1700 -0.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7781 -0.3031 -2.5655 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7778 1.0030 -0.3904 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 0.4528 0.7535 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9015 0.7566 -0.1257 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8830 -0.4811 -0.2733 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0533 -0.8874 0.2001 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1358 -1.7641 -0.6669 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8545 -0.5704 0.9371 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4928 -1.2612 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -2.0543 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 2.0702 0.1540 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7729 0.6398 0.7403 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4765 1.5799 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 1.9080 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9075 -0.1280 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 -0.0424 0.5258 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0600 0.3904 2.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 1.2477 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0906 0.5273 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -2.4400 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -1.7313 2.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2010 0.8692 -1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 0.7002 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 0.8661 -2.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4925 0.9245 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 -0.6925 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 -1.6470 -1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 -0.5331 1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 -2.9848 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -2.2717 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 2.4149 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6767 0.5759 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 2.4966 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 1.8285 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6119 2.7909 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 1.9194 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 -0.2717 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 -0.5674 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 1.1766 2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 0.5577 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5325 2.0889 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 1.1945 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1416 -2.5608 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 -2.2813 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -3.3944 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7993 -2.5325 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 -0.9336 2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5122 -2.1301 2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 -3.6615 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2477 -1.7048 1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5469 3.9305 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0346 1.3211 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3061 0.7096 -2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 -0.1070 -3.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9807 1.2901 -2.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2275 1.5497 -3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 53 1 0 0 0 0 2 12 1 0 0 0 0 2 54 1 0 0 0 0 3 15 1 0 0 0 0 3 55 1 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 19 2 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 20 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 36 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > 73604000 > 0.8 > 2 3 1 > 22 1 -0.68 11 0.28 12 0.28 15 0.28 16 0.14 19 0.49 2 -0.68 20 0.28 23 -0.12 26 -0.3 27 0.66 28 0.06 3 -0.68 4 -0.43 5 -0.57 53 0.4 54 0.4 55 0.4 56 0.15 57 0.15 6 -0.57 9 0.06 > 3.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 3 13 24 25 hydrophobe 6 7 10 13 17 20 22 rings 6 7 8 9 10 11 14 rings 8 8 9 12 15 16 18 19 23 rings > 28 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 04631BA000000002 > 117.7075 > 60.946 > 10366900 7 18272083890258375073 10498660 4 18411696629800124582 10670039 82 18337684022969377732 10759866 29 18186801344655141538 10863032 1 18333726918916774435 10906281 52 18267877086426265137 11578080 2 16951118465758810077 12011746 2 18343862221581268309 12035759 4 18409731785515791844 12236239 1 17967249823966043792 12403814 3 17458060473940876687 12553582 1 18271801341297149752 12596599 1 16916776414055870775 12788726 201 18200311013776634265 13140716 1 18267563832311454499 13224815 77 18186799171148293730 13583140 156 16878506713470790850 14289901 80 16950276295581136539 14787075 74 17896048813156698515 14790565 3 18197790911619410049 14910302 57 15769762551028318605 15183329 4 18188219711198879646 16752209 62 18130217147405122145 16945 1 18271232876616445290 17492 54 18410572877203051597 1813 80 17535738595886194602 19319366 153 18186517692114571106 19862831 5 18059860579781501976 21033650 10 17560809783863838792 22182313 1 17983007040503485490 22393880 68 18270392914441949478 22907989 373 18262231127997203405 23559900 14 18187918418483630770 25147074 1 18195243326292804920 2748010 2 17910939554923870123 2838139 119 16878798248247463412 296302 2 17240484701804396841 350125 39 18337113492166621835 4340502 62 16443070473781658529 474 4 17530972388756179468 6034566 193 16880506897527069268 70251023 43 16555919025998063063 > 541.01 9.67 2.53 1.94 5.08 0.52 0.52 -2.8 4.68 -0.05 -0.35 0.72 -0.18 -1.15 > 1160.573 > 294.1 > 2 5 10 $$$$