164676 -OEChem-09272321033D 40 43 0 0 0 0 0 0 0999 V2000 2.6143 -2.1666 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 2.7531 -0.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 2.4046 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8184 -0.5683 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 0.8557 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 -0.6296 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5951 1.9082 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 0.5397 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 1.9077 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 -1.4968 -1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3537 -1.0242 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 0.4052 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -1.8914 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -0.8839 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 -2.0205 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 -0.9703 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 1.6063 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 0.0678 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 1.4131 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1553 -0.5120 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 -1.8763 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4567 0.1782 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4085 0.9280 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2006 1.0775 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 1.7267 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0216 2.8988 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 2.5308 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 2.3772 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4998 -1.3694 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 -1.2783 -2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2338 -2.5565 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 -0.4393 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4441 -0.9270 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1127 -2.0751 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 -2.8046 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1645 -3.0174 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 -2.7328 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 -0.5333 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5722 0.8168 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5414 0.8062 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 164676 > 0.6 > 1 > 21 1 -0.28 12 0.09 13 -0.15 14 0.05 15 -0.15 16 0.09 17 0.48 18 -0.09 19 0.66 2 -0.57 20 -0.18 21 -0.01 22 0.18 3 -0.57 35 0.15 36 0.15 37 0.15 4 0.14 6 -0.14 8 -0.14 9 0.14 > 0.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 4 10 11 hydrophobe 5 1 16 18 20 21 rings 6 12 14 16 17 18 19 rings 6 4 5 6 7 8 9 rings 6 6 8 12 13 14 15 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0002834400000001 > 56.8317 > 40.735 > 10062212 137 18342171142527372231 10616163 171 18341895220490091167 10906281 52 18335718152018334562 10967382 1 18338236084441893516 11578080 2 16879898643936791246 11680986 33 18263647436058888379 12011746 2 18410291397857390958 12107183 9 17764592018909382531 12236239 1 17847062194632443295 12403259 226 18410288142689288389 12403260 363 18412256251101332375 13140716 1 18338524032251116521 13224815 77 18411141350737415307 13583140 156 17168132473337212435 13862211 1 18410005533925627090 14790565 3 18120099644030140612 15042514 8 17616245889301277634 15196674 1 18410855417489868106 15442244 35 18411418388606753128 15536298 74 18342455967283174664 1601671 61 18411984637706942068 16945 1 18265618873323937055 17349148 13 18412820304634495451 17492 89 18412825802520481143 1813 80 17312824866399933580 18186145 218 17530962484276777707 19591789 44 18409730629673496111 200 152 18201994430908820247 20028762 73 18201154468308401823 21029758 11 18413102853448021081 21267235 1 18411145748409763166 21421861 104 17824537466461323258 221490 88 18335708268586501563 2334 1 18410576188696735189 23402539 116 18342449327026468927 23559900 14 18341603854261700576 2748010 2 18409725127894418517 335352 9 18338517409411318829 34934 24 18336541603821436850 350125 39 18411141325063011729 4214541 1 18411699863773497765 474 4 17604435227279066476 5104073 3 18338515240458057634 7364860 26 18341049735061518640 9709674 26 18412268332586327983 9981440 41 17472413734589816360 > 435.14 9.71 2.64 0.77 1.95 0.73 0.05 -1.33 0.21 0.14 -0.07 -0.7 -0.15 -0.21 > 974.544 > 230.7 > 2 5 10 $$$$