44143084 -OEChem-04192411063D 56 58 0 1 0 0 0 0 0999 V2000 -2.1172 2.0536 1.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 2.7824 -1.8035 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0776 -2.6631 -0.2343 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 -2.7649 -0.3672 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 -0.3913 0.2152 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -1.4090 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 -3.1025 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 -1.4981 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 -0.3634 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3042 -0.2399 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 0.8798 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 2.6218 0.1465 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9828 -3.4364 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 0.8214 0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 -4.2182 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 -3.5378 -1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1095 3.3883 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 3.5463 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 0.7492 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8624 2.5036 1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 0.4184 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9638 -0.0783 1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8023 0.6083 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8502 3.6089 -2.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3119 -0.3852 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1504 0.3014 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9051 -0.1956 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0881 -2.2525 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3844 -0.2064 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5133 1.8463 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 -4.4761 -0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 1.7293 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 -5.1278 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 -4.4774 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 -3.9044 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 -4.4215 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6514 -2.7369 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9109 -3.7825 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8208 3.8257 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 4.2139 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.2720 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9185 4.2584 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 4.1023 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 1.0914 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 1.5910 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2005 2.1190 2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6573 3.0767 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3233 1.6528 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -0.2324 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 0.9927 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 2.9738 -3.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 4.1238 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 4.3367 -3.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8996 -0.7725 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6123 0.4486 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9546 -0.4349 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 13 2 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 41 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 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 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > 44143084 > 1 > 1 48 50 68 80 67 22 15 63 65 79 66 14 74 16 32 75 59 13 47 53 55 8 52 7 24 18 76 38 25 45 57 82 31 61 49 60 46 30 44 42 34 35 43 70 11 54 3 84 51 56 71 64 36 39 40 28 77 29 85 20 19 21 62 83 58 12 69 17 4 41 72 27 9 26 10 33 37 23 73 5 78 81 2 6 > 32 1 -0.36 10 -0.15 11 0.08 12 0.28 13 0.04 14 -0.15 18 0.28 19 0.51 2 -0.56 21 -0.14 22 -0.15 23 -0.15 24 0.28 25 -0.15 26 -0.15 27 -0.15 29 0.15 3 0.05 31 0.15 32 0.15 4 -0.57 41 0.4 49 0.15 5 -0.87 50 0.15 54 0.15 55 0.15 56 0.15 6 -0.15 7 0.26 8 0.23 9 0.1 > 9 > 10 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 5 cation 1 5 donor 3 3 4 13 cation 3 7 15 16 hydrophobe 5 3 4 6 8 13 rings 6 21 22 23 25 26 27 rings 6 6 8 9 10 11 14 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02A191EC00000001 > 71.7 > 50.853 > 10165383 225 18270125595604275897 10411042 1 18053381291114819323 105312 117 18340201869968194676 11045515 52 17971463246374795199 11991303 11 18335703780314191023 12107183 9 18120930613022556234 12160290 23 18124841708366872235 12597179 24 18059580113926914598 12788726 201 18336536226792226834 13004483 165 18123744511536649110 13757389 114 18339378373886669429 14294032 229 18337112267810967693 14347332 77 18340200899353233830 14508225 48 18195516211160681277 14713325 29 18410291419385344931 14866123 147 18413673521716285979 14955137 171 17905895030416141187 15042514 8 18339645662881436651 15230672 131 18194127322714071598 15324884 4 17686094641961988281 15439362 3 17910678661868161546 15927050 60 18200033919867142127 16087824 20 18413669107592230963 17686467 74 18192144018469669168 19958102 18 18339071584746535006 23559900 14 18056752350883622250 23929065 36 18129922572736026107 25019877 29 18130514046136953077 255183 313 18271260356486806747 283562 15 18339916125356492803 508706 21 18413112736647889230 5385378 56 18053956051916406200 59755656 520 18199749150528754536 621550 34 17758970225296259713 6669772 16 17985833626936897855 6677587 24 15802085809505158661 6698420 124 17701833093623952544 7399639 24 17901958431070119905 9862522 239 18042960982941587660 9925002 15 18263376939609910941 > 528.97 12.94 5.62 1.62 27.17 1.25 0.73 -0.37 -2.26 -12.74 1.88 -0.67 -1.38 -1.73 > 1114.11 > 301.5 > 2 5 10 $$$$