24825426 -OEChem-04262408413D 58 61 0 1 0 0 0 0 0999 V2000 1.6978 -0.9248 0.7963 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 -1.0911 -0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2820 -2.5535 -0.4000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4763 -0.8425 -1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -2.9175 -1.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 -2.5594 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.6324 -2.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4893 -0.3097 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 -1.1161 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 1.1538 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 -0.7554 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -0.3871 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 -1.5819 1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 1.9318 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 1.7675 -1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4894 0.2476 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 -1.1437 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1276 0.9116 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 -0.9762 2.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 0.7750 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3332 3.3233 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 3.1590 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 3.9368 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3631 -0.6016 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 1.4537 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5239 0.6971 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8825 0.0355 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 -3.2639 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 -1.2600 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 0.2066 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 -3.3718 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 -3.6452 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 -3.1944 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 -2.9320 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -1.0954 -2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 -1.8258 -3.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 -1.5594 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 -1.6438 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 -2.6251 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0821 1.4687 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 1.1802 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 0.7121 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9723 -2.1576 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2825 1.5307 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 0.0464 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9528 -1.5740 3.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3543 -0.9524 3.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1858 0.6974 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8945 1.8439 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 3.9289 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 3.6369 -2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 5.0203 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2335 -1.1907 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5316 2.4656 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5194 1.1194 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6293 0.1368 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8866 0.4464 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9178 -1.0321 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 21 1 0 0 0 0 14 40 1 0 0 0 0 15 22 2 0 0 0 0 15 41 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 17 24 1 0 0 0 0 17 43 1 0 0 0 0 18 25 2 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 27 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 M END > 24825426 > 0.8 > 3 19 27 15 10 26 13 6 22 20 2 8 17 24 5 16 4 18 28 25 29 23 21 9 11 14 7 1 12 > 33 1 -0.87 10 0.03 11 -0.14 12 0.1 13 0.14 14 -0.15 15 -0.15 16 -0.29 17 -0.15 18 -0.15 2 0.51 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 37 0.4 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 0.14 8 -0.17 9 -0.14 > 6.8 > 8 1 1 cation 1 1 donor 1 19 hydrophobe 1 27 hydrophobe 5 2 3 4 5 7 rings 5 2 3 6 8 9 rings 6 10 14 15 21 22 23 rings 6 12 17 18 24 25 26 rings > 27 > 2 > 0 > 1 > 0 > 0 > 1 > 1 > 017ACE5200000003 > 99.8746 > 41.085 > 10006869 2 18264753411828748768 10169797 241 17684680970667870723 10906281 52 18337685122280635801 10930396 42 18048560924769301016 11578080 2 17486506901330709833 12011746 2 18343299283884936449 12035758 1 18336541711749767497 12422481 6 18268449961215476512 12467345 10 17095518483170499252 12788726 201 18042108878414791073 13132413 78 18191026900636316221 13140716 1 18267294512403018346 133893 2 17687184609502571391 13402501 40 18409159992235478413 13583140 156 18041562571665259427 14223421 5 18124317103585927534 14790565 3 18413109471856195368 14955137 171 17981356638900376370 15163728 17 13469036707511095338 15238133 3 17676500402145047423 15775530 1 17839755763508397414 1601671 61 18341611542437484193 16728300 4 17756118134840863306 17980427 23 17987245615127133239 20600515 1 17895486842793157909 20691752 17 18197521565640476795 20715895 44 17969214526332769029 22182313 1 18057605361638306974 23558518 356 17905894677848449377 23559900 14 17894917300144402490 3380486 145 18411426120112771683 34934 24 18266731562454852208 3493558 16 16877948286260663085 350125 39 18195529190857973382 394222 165 16445635728745832686 5080951 261 16843282841459404598 5171179 24 17769102245861837742 59755656 215 18271530797751095110 6004065 56 18342447184739725421 6009941 240 17022897973718009363 70251023 43 17768824069989807063 7226269 152 17968090868493403545 81228 2 17975435524515115289 9981440 41 17767937889028277594 > 550.67 9.17 3.71 1.92 2.71 2.71 -0.06 -0.16 3.32 -0.71 -1.02 -0.98 -0.91 0.98 > 1191.319 > 303.9 > 2 5 10 $$$$