31316 -OEChem-04252403013D 62 65 0 0 0 0 0 0 0999 V2000 0.2999 -0.8136 1.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -2.7822 2.8698 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 2.2731 -1.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4952 3.0487 0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 -0.3519 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 0.3619 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1783 0.5735 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 -1.6710 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 -2.7042 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 1.2371 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 1.8206 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 0.1300 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4202 0.1592 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6557 0.7685 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 0.9854 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 -2.1626 1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 -1.9625 -1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9765 0.5063 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8537 0.5225 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 1.8756 -1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 2.6469 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5527 1.6413 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 2.2293 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 -4.0347 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 1.5035 -2.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 2.2890 1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 -3.2973 -2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5234 -4.3272 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4011 -0.9696 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 0.9516 1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 -0.7531 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8303 0.3060 -1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 -0.5548 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -0.8076 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 -1.2098 -2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7610 1.0831 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6376 1.2638 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 2.5586 -2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 3.6194 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 -4.8273 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 2.3881 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 1.7543 -3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 0.6821 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 2.7782 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0812 3.0575 2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 1.5197 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7647 -3.5410 -3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -5.3588 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.6336 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4127 -1.1085 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -1.2964 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 2.0069 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0155 0.8329 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3224 0.3666 2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3971 -0.6076 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3603 -1.0124 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7047 -1.6134 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1553 -0.5062 -2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8308 0.0527 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5032 1.2155 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 2.8360 -2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 3.0530 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 22 1 0 0 0 0 3 61 1 0 0 0 0 4 23 1 0 0 0 0 4 62 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 16 1 0 0 0 0 9 24 2 0 0 0 0 10 20 2 0 0 0 0 10 25 1 0 0 0 0 11 21 2 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 22 2 0 0 0 0 15 19 1 0 0 0 0 15 23 2 0 0 0 0 17 27 1 0 0 0 0 17 35 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 36 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 24 28 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 31316 > 0.8 > 1 4 2 3 > 38 1 -0.43 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.14 15 -0.14 16 0.63 17 -0.15 18 0.14 19 0.14 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.14 26 0.14 27 -0.15 28 -0.15 3 -0.53 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 47 0.15 48 0.15 5 0.71 6 -0.14 61 0.45 62 0.45 7 -0.14 8 -0.14 9 0.09 > 4.4 > 9 1 2 acceptor 1 3 donor 1 4 donor 3 18 29 30 hydrophobe 3 19 31 32 hydrophobe 5 1 5 8 9 16 rings 6 6 10 12 14 20 22 rings 6 7 11 13 15 21 23 rings 6 8 9 17 24 27 28 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 44 > 00007A5400000001 > 116.3919 > 45.761 > 10764073 3 15070004673525320101 11115154 58 17474945910375220767 11421498 54 18272094847179168961 11488393 25 17830162520240492022 11578080 2 17198272457443801928 11828532 37 17478305988187896599 121448 382 18060140946667258189 12156800 1 16555893590933042142 12422481 6 17898559891745849904 12553582 1 17620766411136821374 12788726 201 18048606111787970126 13149001 5 17914615209700909889 133893 2 18045230336286111401 13583140 156 17024327415922665072 15131766 46 15143235696459222596 15420108 30 18194110824746797833 15849732 13 18113332020858108406 17349148 13 18335431152949322876 20197701 30 18409158900838570320 20511986 3 18042676385898380996 20567600 347 18340497677087014303 21033650 10 17630636494806471348 21524375 3 18335422365398359777 22149856 69 18054819233934558729 23559900 14 17553761764333025347 23569917 315 18408887325947204107 23598288 3 18118983605093370338 3383291 50 18271804571925848802 3493558 16 17482836667098127738 38695281 34 18341047407025700967 394222 165 18260546676045858971 4017518 198 18272375222987695862 404807 14 16191735078358982454 404807 78 17898833903056513583 4409770 3 18124900080913977479 6669772 16 17985527077951766480 9981440 41 18340492179644888011 > 635.07 9.15 4.39 2.17 1.85 4.56 0.03 -5.9 0.24 -1.71 0.06 0.7 0.29 -1.6 > 1401.847 > 344 > 2 5 10 $$$$