10740797 -OEChem-03252302513D 51 55 0 0 0 0 0 0 0999 V2000 5.4466 0.6099 0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 0.6135 0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1569 -0.2814 0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4832 2.7051 0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3819 -3.3944 -0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 -3.9111 -0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 3.1608 1.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 -0.7806 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 -0.6487 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1891 0.6888 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -1.2093 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 1.1242 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 -1.6235 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 0.1512 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 -1.4381 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5546 -1.4650 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4002 1.4933 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 -0.2936 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 -1.6762 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4798 1.1237 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 0.2190 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1269 -2.1988 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8463 -0.6703 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3312 -2.5571 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3039 2.0670 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0359 1.6516 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5436 2.5431 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6283 -2.0508 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3040 1.3721 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3505 1.3713 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 3.3041 -1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8241 -2.6737 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 -0.9062 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2300 -2.4826 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6442 -1.4070 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 -1.4344 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2360 -2.5110 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 -0.9526 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5044 3.1356 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 2.3647 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4817 -2.7257 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1734 0.7052 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6606 2.4061 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7124 1.1573 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7922 1.1564 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7099 2.4050 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2204 0.7039 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 3.6800 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 2.6456 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 4.1313 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0561 -4.3354 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 17 2 0 0 0 0 5 22 2 0 0 0 0 6 24 1 0 0 0 0 6 51 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 27 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 23 28 1 0 0 0 0 24 28 2 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 31 1 0 0 0 0 28 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 10740797 > 0.6 > 1 2 > 32 1 -0.43 10 0.09 11 0.09 12 0.09 13 -0.15 14 0.08 17 0.63 18 0.08 19 0.09 2 -0.17 20 0.42 21 0.03 22 0.4 23 0.08 24 0.08 25 -0.29 26 -0.18 27 0.42 28 -0.15 3 -0.36 31 0.06 32 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.57 51 0.45 6 -0.53 7 -0.57 8 0.42 9 -0.14 > 1.8 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 3 20 29 30 hydrophobe 3 8 15 16 hydrophobe 5 1 8 9 10 17 rings 6 18 19 21 23 24 28 rings 6 2 11 14 18 19 22 rings 6 3 20 21 23 25 26 rings 6 9 10 11 12 13 14 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 00A3E43D00000001 > 107.8106 > 66.149 > 10411042 1 17618222153936286127 10906281 52 18271541822219512853 1100329 8 18411699897959091624 11421498 54 13623801696510423933 11578080 2 17273398689956475608 11646440 116 18201725011488903401 12107183 9 18335975364503822746 12236239 1 17704069564762543933 12403260 363 18339073925472322335 12596602 18 13984671334494993957 12788726 201 17632588110528359681 12838862 33 18266158596110442136 13140716 1 18338518646388104755 13402501 40 18335981982805585517 138480 1 17690280409398709927 14020679 6 17749400281829257883 14117953 113 18267582421072044014 14341114 176 18410017654022597625 14466204 15 18409726227379659722 14790565 3 18411142398525299817 15183329 4 18411418380053754837 15196674 1 18410855503304837482 15320467 1 18266459811126772873 1601671 61 18410291385114965474 16087824 20 18337392617358709588 16112460 7 18271538532275331425 16728300 4 17173467102245647482 17492 89 18120093037594888275 18681886 176 18342449361465224707 19591789 44 18409445852336485252 20028762 73 18201716202642763494 20642791 178 18116161145765074020 20715895 44 18411980230606344249 21033648 144 18335689594084776701 21033648 29 17774988129453088170 21033650 10 16628869234362345969 21133410 127 17682105914320082005 21133410 171 17188631875553729518 21236236 1 18340767130867300167 21267235 1 18339369577813888282 21279426 13 18412548708309477622 21421861 104 17968363551851583530 21703447 108 17767109174693057402 21709351 56 18411132554876657959 21859007 373 17970043587753588876 23227448 37 18412544344876016455 23558518 356 18046064023503039467 23559900 14 18343579676582668768 24771293 8 18270951458334451400 24893992 56 18335984186861955377 2838139 119 18337102381091014901 3004659 81 18335143073182829478 3178227 256 18335715901387082177 335352 9 18410855439186348526 338550 245 18262805180076918908 340366 18 18260834821064932885 350125 39 18338239383382841873 3633792 109 18338787932970894333 3680242 22 18335981961388784690 4017518 198 17704355447167810902 4073 2 18114466781409271850 4093350 32 16844734097628104215 4144715 1 18335431213189849579 460360 51 18192171466703174794 484989 97 18338794637324957735 5104073 3 18336825389675293298 59755656 215 18338235951255755215 6086070 43 17970601113689965463 6138700 20 18339083662379577014 6328613 192 18335708268924586084 9709674 26 18193842780449911034 9981440 41 17181655602944408528 > 596.88 13.96 3.82 0.9 5.11 0.38 -0.03 -3.38 0.22 -0.18 -0.18 -0.03 -0.26 -0.06 > 1355.247 > 315.4 > 2 5 10 $$$$