9797605 -OEChem-04172421113D 58 61 0 1 0 0 0 0 0999 V2000 -4.4729 0.1002 -1.3619 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0357 0.9591 1.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 -0.0515 -0.8660 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3282 -0.7817 0.2770 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1496 -1.0512 -0.0360 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8704 0.3078 -0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5223 -0.0401 -0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3842 1.3126 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 -1.9692 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 0.1375 -0.5923 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1208 1.1654 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6616 -1.4416 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 -1.7956 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 -0.8260 -2.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0411 -0.7572 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 -2.0376 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8283 1.0655 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 1.5465 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 -0.5111 -1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 1.5070 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 -0.4759 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2329 0.9122 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 0.7031 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5449 2.0222 2.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -0.1448 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -1.6864 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7951 0.8734 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 1.9314 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8644 1.8676 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 -2.3191 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0259 -2.8163 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 0.7436 -2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 2.1733 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2054 -2.1314 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 -1.4601 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3513 -2.7632 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 -1.2235 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 -1.7888 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -0.2437 -3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 -1.0365 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 -2.7276 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 -2.5458 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 2.0465 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 1.0632 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6874 2.1152 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 2.1180 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -1.4450 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3853 0.1568 -2.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 -0.7516 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 0.9582 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 2.5287 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 1.0726 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 -1.1275 1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3829 -0.0279 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9787 0.9483 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8512 2.0000 3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4756 3.0057 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5608 1.9076 2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 50 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 9797605 > 0.6 > 1 > 11 1 -0.68 10 0.14 15 -0.28 16 0.14 2 -0.57 20 0.06 21 -0.14 23 0.49 50 0.4 53 0.15 7 0.28 > 3.8 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 24 hydrophobe 5 3 4 7 9 12 rings 6 10 15 18 20 21 23 rings 6 3 4 5 6 8 11 rings 6 5 6 10 13 15 16 rings > 24 > 6 > 0 > 0 > 0 > 0 > 1 > 5 > 00957FE500000001 > 79.9071 > 40.689 > 10 15 17313100869551404768 105312 117 16415479333595455477 10906281 52 18337966691978677308 11132069 177 17821726143529440111 11796584 16 13335005084786548488 12236239 1 18271798013219780239 12403814 3 16588019130579437703 12422481 6 17968089764169681592 12553582 1 17967543354188039093 12596602 18 18342183245876945539 12633257 1 18040719198669467313 12788726 201 17560247903283876553 12892183 10 17968955076253904241 12916754 54 12396303668429174807 12969540 114 14189571906194866985 13140716 1 17969231211937425773 13224815 77 18113617906333929606 13675066 3 16877657963455616702 14178342 30 18260834846803068315 14251751 18 13695872531921748448 14341114 176 17967808332833525994 14341114 328 18409171042943497612 14739800 52 17917703561611172160 14790565 3 17752217333862943492 15163728 17 16701192867717663969 15188451 53 13334740167272702489 15196674 1 17967808392551877654 15209294 21 18412268328675936961 15238133 3 18130793356329268480 15788980 27 16443058417676524476 16945 1 18113898234443583207 17349148 13 16950560004389110374 17980427 23 18273500083237723453 1813 80 16081095865613752903 18222031 100 9655576271073130618 18769570 83 17775003470675446848 18785283 64 17024050313412352013 19784866 240 11458430141620300625 19862831 5 12967128332881901398 200 152 18262221326887017671 20739085 24 17825127925521856869 20775438 99 8787740479508061625 21033648 29 16128649739341254491 21267235 1 17894914057080136146 21637258 2 13840275818530998329 22182313 1 17459178582365880287 23379529 103 8140638381700883169 23402539 116 18188194511829064750 23559900 14 18333448742981504918 23569914 2 16554483896662005840 25147074 1 17970078948614267535 26918003 58 15864065460161443421 2838139 119 16701454546995312145 296302 2 17275105037276184350 3472631 163 17704072863593093121 34797466 226 16414918672400634288 350125 39 17894905261762450804 3633792 109 18262501608421664583 3680242 22 18114177528167699296 392239 28 18186793712588057256 465052 167 15357708491134458016 5104073 3 18042122223321116064 542803 24 18202843270917645792 633830 44 18341621420603809134 7808743 9 17489867116276175265 960060 61 12391513074871012432 9849439 229 17270623261327945809 > 482.17 11.63 1.97 1.8 0.05 0.36 0.19 -5.22 -6.35 -0.18 -0.52 -1.17 -0.39 -1.32 > 1023.978 > 267.8 > 2 5 10 $$$$