73604005 -OEChem-05042405383D 64 67 0 1 0 0 0 0 0999 V2000 -4.0163 -1.6852 -0.7949 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 -3.2124 -0.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 1.1348 -0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5278 0.7639 -2.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1154 -0.3461 3.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 3.0290 -0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 1.5593 0.5784 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 -0.8093 -0.4153 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5955 -0.9010 0.8467 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8366 -0.2455 0.7540 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1626 -0.9509 -0.6177 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1400 -1.0973 0.1642 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1687 -1.9629 -1.2391 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5830 0.3464 0.5685 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7191 -1.1891 -0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 -1.8384 -1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4971 0.0339 1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5015 0.9785 -0.8639 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1660 0.3650 -1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 -0.1354 2.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 0.3294 2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 -0.2079 0.1671 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9965 -0.2363 1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -2.3001 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -0.9334 -2.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 -2.6291 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 2.5025 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 1.9071 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 4.4506 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 3.2797 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 0.8151 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 0.0737 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1007 -1.8164 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 -2.0465 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6762 0.3470 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 -1.3979 -2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7522 -2.8401 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 -0.0300 2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 1.0790 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2937 0.5857 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 -0.3507 2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1753 1.3408 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 -0.5336 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 0.5234 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2327 -1.1995 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -3.1109 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -2.5048 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -2.4119 2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 -0.9482 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7987 0.0394 -2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 -1.6998 -2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 -2.7424 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -3.3777 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9681 -2.8998 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 2.8678 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 2.8289 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8944 -1.7491 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -3.9203 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 4.7969 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 4.8564 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 4.8077 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 3.7433 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 3.2190 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2005 3.8966 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 57 1 0 0 0 0 2 13 1 0 0 0 0 2 58 1 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 27 1 0 0 0 0 6 29 1 0 0 0 0 7 28 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 10 20 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 23 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 18 40 1 0 0 0 0 20 21 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 M END > 73604005 > 0.8 > 2 5 1 6 4 3 7 > 22 1 -0.68 10 0.06 12 0.28 13 0.28 18 0.06 19 0.45 2 -0.68 20 0.45 21 0.06 22 0.28 27 0.28 28 0.66 29 0.28 3 -0.43 30 0.06 4 -0.57 5 -0.57 57 0.4 58 0.4 6 -0.56 7 -0.57 8 0.06 > 5.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 15 25 26 hydrophobe 6 8 9 10 11 13 16 rings 6 9 11 15 17 22 23 rings 8 8 10 12 14 18 19 20 21 rings > 30 > 9 > 0 > 0 > 0 > 0 > 1 > 4 > 04631BA500000002 > 152.9384 > 60.928 > 10498660 4 18410851036596956733 10863032 1 18191861228621068271 10948715 1 18335978649916166911 11221954 11 18263083214806274912 11387372 6 13792194539931514885 12173636 292 18339918217331996735 12633257 1 14996284716880203918 12788726 201 18190445225079398995 13224815 77 18409168805143885720 13583140 156 18189348874115231298 13965767 371 17463688684800635885 14081887 123 16950856915024635139 14114206 34 16272209660907409544 14251764 38 18335702706968610060 14468879 13 18337673014498627793 14713325 29 18126286574072894638 15163728 17 18270963419285497065 15295992 7 17968099655790620146 16752209 62 15482396343681798883 16945 1 18127673023728303011 17349148 13 17060332973416844450 1813 80 13110090112065270401 18186145 218 18059583425273268670 19930381 70 17690273133439189597 20681677 274 8646765599714359406 20775530 9 10231454320816811124 21033648 144 18128254678865600960 21864079 5 18337668620520328180 22907989 373 18131058330183688709 23227448 37 18266177416793913300 23559900 14 17632302216557925678 238 59 17554046541791635005 392239 28 17459199645164944857 469060 322 17979927325319074803 474 4 18339365287790419114 5081480 168 17486241966563297700 9981440 41 18114174250590597232 > 576.3 8.39 3.67 2.18 5.79 3.44 0.86 5.56 -0.78 -0.18 -1.06 -0.53 -0.55 0.47 > 1223.223 > 316.1 > 2 5 10 $$$$