70888564 -OEChem-04192419543D 55 59 0 1 0 0 0 0 0999 V2000 -3.7700 0.0838 2.8308 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.6888 2.3010 0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4976 -1.0287 0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 4.2495 -0.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7686 0.3359 -0.0698 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3559 -1.9232 -0.0902 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2532 -0.1306 -1.9352 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 -3.8154 -0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 2.2497 -0.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9405 -0.8658 0.3179 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 -3.4954 -0.6658 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 1.4697 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 2.7222 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 0.8922 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 0.3970 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7191 1.2466 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 0.9898 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2245 2.3092 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9635 0.2454 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 3.0425 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4952 0.2782 0.7326 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1955 -0.0586 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6185 2.3917 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 3.0956 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 -1.0911 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7392 0.9594 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5651 -0.3505 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3714 2.9090 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 -2.3756 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0273 -1.6474 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 -2.6594 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3684 -1.0968 -1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3804 -2.5161 -1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4342 -4.0675 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 -5.0462 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 3.4852 0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6173 3.1334 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 -0.8150 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3233 2.1104 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 3.2246 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 3.6765 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4992 3.7982 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2981 0.4115 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0060 2.1479 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0122 3.7498 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 3.2647 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 -3.1878 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4741 -3.6757 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 -2.6927 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2352 -2.6333 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8351 -1.1051 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4557 -3.7580 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 -5.7070 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0015 -5.6569 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2325 -4.4980 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 21 1 0 0 0 0 3 32 1 0 0 0 0 4 20 2 0 0 0 0 5 26 2 0 0 0 0 6 30 1 0 0 0 0 6 51 1 0 0 0 0 7 32 2 0 0 0 0 8 34 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 15 2 0 0 0 0 10 25 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 38 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 29 1 0 0 0 0 27 30 2 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 31 48 1 0 0 0 0 32 33 1 0 0 0 0 33 49 1 0 0 0 0 33 50 1 0 0 0 0 34 35 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 M END > 70888564 > 1 > 1 6 4 7 2 3 9 8 5 > 39 1 -0.19 10 -0.62 11 -0.73 12 -0.14 13 0.44 14 0.08 15 0.34 16 -0.14 17 -0.14 18 -0.12 19 -0.15 2 -0.43 20 0.62 21 0.67 23 0.14 24 0.42 25 0.31 26 0.66 27 -0.15 29 -0.15 3 -0.43 30 0.08 31 -0.15 32 0.66 33 0.36 34 0.57 35 0.06 38 0.15 4 -0.57 43 0.15 47 0.15 48 0.15 5 -0.57 51 0.45 52 0.37 6 -0.53 7 -0.57 8 -0.57 9 -0.47 > 6.8 > 14 1 1 hydrophobe 1 10 acceptor 1 11 donor 1 28 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 5 9 12 13 14 15 rings 6 10 12 15 16 22 25 rings 6 2 17 18 21 24 26 rings 6 22 25 27 29 30 31 rings 6 9 14 17 18 19 20 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 0439AC7400000001 > 98.0495 > 71.288 > 10050765 1 18338800126334989722 10305334 12 18271529702497667167 10483366 6 18268410397057823095 10622 236 18057867225277750247 11136131 41 18190447433525695058 11227688 84 18046367471896108352 11524674 6 16988270972135264445 14117953 113 18341331072599120525 14659021 117 18337095826644016626 14790565 3 18267869376538196529 15001296 14 18335977644973070954 15250474 111 18411693297085299366 15274700 242 17898839163452304922 15320467 1 18337954472222187786 15361156 5 18114475482844617388 15484559 13 15799565711448222885 15799311 1 18338812181786112750 16112460 7 18272943729557016378 16628084 112 18264197016544502191 17492 89 18194963174103003255 17909252 39 17906453577673909362 19311894 1 18408603690448852714 19958102 18 18335690638109787933 20775438 99 17406512242653956455 21133410 171 17545261688816125978 21267235 1 18335992960499420424 21703447 108 17625807632989228009 23559900 14 18336823075026147408 3383291 50 18410291398575445939 350125 39 18337393726135336116 4073 2 18338234998400788792 463206 1 18410577301161641842 5104073 3 18131072675284585608 5309563 4 17618788402223812511 5912855 24 18268156524786416298 70251023 43 17760368091005961187 > 676.19 13.9 5.56 1.31 15.79 3.81 -0.59 4.07 -0.67 -2.73 0.2 -2.2 0.39 -0.86 > 1485.949 > 373.5 > 2 5 10 $$$$