13942822 -OEChem-03252305123D 62 66 0 1 0 0 0 0 0999 V2000 0.2443 -1.8383 0.4055 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9005 1.8656 -0.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 2.3183 0.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 -0.0569 -1.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 2.0701 -0.5418 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 0.4836 0.0865 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2427 -0.4546 0.1911 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0110 0.1177 1.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6634 -1.3964 1.4323 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4832 -0.1081 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -1.9309 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 1.9444 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 -2.2802 1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 0.9400 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 0.3855 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5774 2.3421 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7567 1.4044 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 -1.7324 2.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7370 -0.8202 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3692 -0.5289 -2.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 0.2910 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -1.0512 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 1.0290 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3906 -1.6499 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6091 0.4042 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5222 -0.9006 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 -3.0625 -0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 -1.2726 -1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 0.9485 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 2.5392 2.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6127 -0.3011 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5753 0.3906 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 -2.1589 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 -2.5957 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 2.6589 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 2.0720 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 -2.1999 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6276 -3.3341 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5977 1.0335 2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 1.9577 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 1.0456 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 -0.6265 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 0.7049 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 2.3775 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 3.3509 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9323 -1.2383 2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 -1.4474 3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 -2.8076 2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6471 -0.5355 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6623 -1.9093 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8961 -0.5534 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 0.0714 -2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 -1.5829 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3296 -0.3947 -2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -3.1897 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1766 -3.3780 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 -3.7398 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3088 -2.0736 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5829 -1.5066 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 2.1112 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 2.1110 2.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 3.6184 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 17 2 0 0 0 0 3 23 1 0 0 0 0 3 30 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > 13942822 > 0.8 > 1 5 9 13 11 17 4 18 21 19 15 20 23 22 2 3 16 8 7 12 10 14 6 > 20 1 -0.36 10 0.06 14 0.14 16 0.06 17 0.45 2 -0.57 21 -0.14 22 0.08 23 0.08 24 -0.14 25 0.09 26 -0.14 27 0.14 28 0.42 29 0.63 3 -0.36 30 0.28 4 -0.43 5 -0.57 9 0.28 > 2.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 10 19 20 hydrophobe 5 4 25 26 28 29 rings 6 1 8 9 14 21 22 rings 6 21 22 23 24 25 26 rings 6 6 7 10 12 16 17 rings 6 6 7 8 9 11 13 rings > 30 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 00D4C02600000001 > 126.8753 > 50.945 > 10366900 7 18412548725410017388 10498660 4 17749383720488150565 10670039 82 17822009778938121572 11763715 3 14979691970311435490 11796584 16 16200425862808098485 11961588 58 17967535713789411036 12236239 1 16271940323528973074 12403259 415 18339084907629689480 12422481 6 14491289978325136406 12670546 177 18341332201827300959 12730499 353 18411425020068257587 12788726 201 17488749939373778699 12892183 10 11963388522929359639 13224815 77 17530959151598303871 13383661 66 16485576643908124479 13402501 40 18409169922051946588 13911987 19 18057905704416755460 13944108 23 17184180648968063277 14341114 328 13768220371486237573 14415360 78 16336658909338300048 14659021 117 16325143140066797158 14790565 3 17906739099117136497 15082195 135 18264771150065144444 15183329 4 18341616962364270133 15324884 4 17979077411620607642 17909252 39 17846495881587728264 1813 80 13470681551178648507 18222031 100 13326848933296007475 18608769 82 18261402195404277243 200 152 17418102017784560674 21033648 29 18261675964460624616 21756936 100 14635168857911958020 21857420 4 14294817867601092157 221357 26 18272369763318734133 22182313 1 18196095658120533394 22393880 68 18343018917242143814 23557571 272 18042412511159403971 23559900 14 18412261761396965944 238 59 18131071562893394994 2838139 119 18187361013142720564 3323516 105 18342735217477252169 3472631 163 17023192677315408524 4280585 95 17266395574304474750 46194498 28 18342460382293342549 474 4 17458349615449982829 495365 180 18130779105664235968 5252454 2 17826507773960601445 5283173 99 18335423452220407412 59755656 215 18410572877123917429 59755656 520 17603305942384431402 7970288 3 14117513238198740941 9709674 26 18341609360541239897 9981440 41 18113903801085521018 > 588.04 11.78 2.83 1.83 1.44 0.03 -0.67 3.97 6.43 -0.78 -0.48 -0.33 -0.41 1.72 > 1292.252 > 317.6 > 2 5 10 $$$$