44422314 -OEChem-05062404163D 82 85 0 1 0 0 0 0 0999 V2000 7.5188 0.1132 -1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7477 -2.2000 1.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 -0.8585 0.1309 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3989 0.5748 0.0083 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5306 -0.5549 -0.0398 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3563 -0.6403 0.0464 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1007 0.5120 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 0.8223 0.1364 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8191 -0.5570 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 1.3570 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3994 -1.7471 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7228 0.7605 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 -1.7599 -0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 0.9676 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 1.7082 0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 1.6041 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5068 -1.6461 0.3833 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0571 -1.3582 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 -1.5320 1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 1.2425 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0922 0.1293 -1.0259 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5797 -1.3062 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5468 -1.4823 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9361 -1.1180 0.6652 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8860 2.4520 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1659 0.6044 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 -2.7436 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5791 -0.4836 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7325 0.4168 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8840 1.7166 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1253 2.4636 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8759 2.5427 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 -0.3297 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 1.3079 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3107 2.4369 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 1.2145 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 -1.4109 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -2.7832 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 0.6132 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3546 1.4629 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -1.8849 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -2.6620 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 2.5866 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 1.9071 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6057 2.6216 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.1315 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1974 -2.1287 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 -0.9043 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 -2.4133 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 -1.0491 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2696 -1.5180 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 -2.5875 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 1.3285 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 0.7058 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 2.2651 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8088 0.6130 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9592 -1.8772 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9944 -1.8113 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 -1.6585 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1019 -2.4787 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0702 -1.0263 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9182 -0.4027 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6092 3.1033 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 2.8324 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 2.5681 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1954 -0.4690 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6644 1.0850 2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2106 0.9384 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 -2.3334 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3978 -3.4175 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 -3.3810 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8221 -0.3801 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 0.0487 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9852 -1.2752 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6124 -1.8385 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5407 -0.0711 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8309 1.8325 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6441 2.8478 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8639 3.3091 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5266 3.3655 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9944 1.9950 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3392 2.9744 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 72 1 0 0 0 0 2 24 1 0 0 0 0 2 75 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 24 1 0 0 0 0 17 27 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 28 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 29 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 30 2 0 0 0 0 29 76 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 M END > 44422314 > 0.8 > 1 17 18 12 10 13 4 16 2 15 14 11 3 5 7 6 8 9 > 18 1 -0.68 13 0.14 15 0.14 2 -0.68 21 0.28 24 0.28 28 0.14 29 -0.29 30 -0.28 31 0.14 32 0.14 4 0.14 6 0.14 7 -0.28 72 0.4 75 0.4 76 0.15 9 -0.28 > 6.2 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 3 14 25 26 hydrophobe 3 30 31 32 hydrophobe 5 3 4 5 10 12 rings 6 3 4 7 9 11 13 rings 6 6 7 8 9 15 16 rings 6 6 8 14 18 21 22 rings > 32 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 02A5D4AA00000001 > 122.5028 > 55.915 > 10066227 112 18410011035683703501 10763959 59 18411981394400654172 10835480 77 18412823586464458077 10906281 52 17749118806530754030 11578080 2 17678447580907730071 12011746 2 18343868831256199534 12107698 1 14476966692095558370 12236239 1 18041276646875323210 12516196 113 17846781840278057410 12788726 201 18273216374149525523 12838862 33 17846489345385773920 13383665 225 18114763542322730876 13383668 254 16951713413620467852 13533116 47 16271940298471533694 13811026 1 18343862212358136059 14028597 1 15068616050812509437 14294032 229 17750513979550104356 14341114 176 18131079263506175202 14856354 85 12751232628263144257 15064981 113 16486407673832187261 15183329 4 18272931588433686337 15439362 3 17899424374854620332 16728433 281 18265060128255607092 19377110 9 15068616072123198517 20511986 3 18334002883408323931 21033648 29 18340474655724821272 21267235 1 18130802165892313038 21279426 13 18341898467817390367 21315759 40 13398634943925422356 21424621 283 17894348852695632761 21792934 111 18130216065817181754 21859007 373 18339910554820800505 221357 26 18060424608151607272 23559900 14 18201715197657352465 23569914 152 17122548649742411023 23569943 247 10518060714558461356 23576562 1 18270109253928558421 24771293 8 17968375762085117692 249057 25 12319457739912549131 3004659 81 18411141364250194456 335352 9 18201440293864462591 350125 39 18271810154807599744 3633792 109 17632297847889636193 4073 2 18114465655568807571 4144715 1 18117002293788068617 4340502 62 17385436644537195930 5104073 3 18060143103105059338 5283173 99 18409162187243289577 59755656 215 18342457019418209141 6086070 43 17203319053202459617 6328613 192 18410576193276727477 7226269 152 18413109434129138177 > 646.81 19.75 2.68 1.33 10.88 0.13 -0.1 8.9 3.26 2.72 0.18 -0.67 -0.08 1.8 > 1350.061 > 367 > 2 5 10 $$$$