51693670 -OEChem-05112410163D 48 50 0 1 0 0 0 0 0999 V2000 -1.3514 -1.3134 1.0457 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 -2.5636 0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 1.1539 -0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 3.1195 -0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 -3.1827 0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 0.8746 1.7029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 -1.2266 -0.4391 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0406 -1.3845 -0.3643 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0598 -0.6966 0.8736 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7508 -0.2179 0.3651 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2192 0.8335 0.8629 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2046 1.1749 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 1.6681 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -2.4441 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2056 -0.0969 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3403 1.9693 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 -2.4044 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 1.1185 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 3.1413 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1608 -1.2318 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 -3.4516 -1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 1.1330 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5127 1.4656 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7784 1.0153 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4571 0.1092 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6594 1.4374 -1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 -0.5329 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 -1.5311 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 -0.9908 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 -0.4006 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 1.1604 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5052 1.4555 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 3.7821 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1544 3.4193 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 3.3766 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -2.4740 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1435 -1.6115 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1884 -0.9254 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9039 -2.0486 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 -3.4610 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 -4.2869 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1279 2.1031 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9713 -0.7028 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7675 -0.3672 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2005 0.6690 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5490 1.9536 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1494 2.1168 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9809 0.5615 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 8 1 0 0 0 0 2 36 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 21 2 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 51693670 > 0.8 > 1 5 16 4 2 13 15 8 7 12 11 14 10 6 9 3 > 31 1 -0.43 10 0.28 11 0.42 12 -0.12 13 -0.28 14 -0.12 15 -0.28 16 0.54 17 0.71 18 -0.14 19 0.14 2 -0.68 20 0.14 21 -0.3 22 0.71 23 -0.14 24 -0.28 25 0.14 26 0.14 3 -0.43 32 0.15 36 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.57 7 0.14 8 0.28 9 0.28 > 3.6 > 9 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 24 25 26 hydrophobe 5 1 7 9 14 17 rings 5 10 12 15 16 18 rings 7 7 8 9 10 11 12 13 rings > 26 > 5 > 0 > 0 > 0 > 0 > 1 > 18 > 0314C86600000001 > 67.1863 > 45.742 > 10688039 33 17755868859455457947 10693767 8 17916012461104090791 10871710 139 17686353365621635044 10930396 42 17831544658698217866 10967382 1 18339367357806322362 1100329 8 18410573985689612522 11578080 2 17344054440881086472 11725454 13 17603858958626544975 12011746 2 18337675209384807940 12035758 1 18412541024486151129 12236239 1 17704068456840628505 12403260 363 18194396689058765947 12788726 201 17846790580632061257 13140716 1 18412544349413466528 13583140 156 17749400242921325011 13836976 161 18412260610245276741 16728300 4 17173749672291241074 16752209 62 18198896105446401938 16945 1 18265628597726013832 17138139 8 17701509988046063423 17349148 13 18131072601890417576 17492 54 18410293571126699229 17980427 26 16878772928914391720 19591789 44 18340209707750480522 20028762 73 17988072271508732030 20739085 24 17691156767320725208 20775438 99 17124192823537731277 21344244 246 18200309892690118935 21521239 73 17917701366930382351 22182313 1 18199491954812510998 22907989 373 18122912190098722725 229495 10 16952511517032477746 23227448 37 18335985371323389279 2334 1 18195816382583822280 23558518 356 17684079558627691888 23559900 14 18341898472376309506 238 59 17901630870571909189 2748010 2 18271265857992226762 3060560 45 18340198613844810277 335352 9 18410011005898260598 340366 18 18334017219993386092 34934 24 18335415786157185704 350125 39 18267875067411490299 352729 6 18271820020342061042 4280585 95 17189814550511179167 474 4 18340768139767383109 484989 97 18340207500570287767 59554788 191 18411981398853688822 6138700 20 18267585702485170958 > 499.85 9.83 3.77 1.13 6.2 1.62 -0.11 -4.12 -2.38 -0.77 -0.84 0.96 0.03 0.14 > 1073.352 > 275.5 > 2 5 10 $$$$