69331622 -OEChem-04192409263D 60 61 0 0 0 0 0 0 0999 V2000 2.4287 0.0804 -1.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8704 1.1790 0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 -3.1344 1.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -1.7859 -0.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9967 -0.5111 1.2005 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 -0.7903 0.7293 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8691 -2.4609 -0.7119 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1522 4.5033 0.9643 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1156 -0.2020 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4814 0.4828 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2796 0.1360 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3342 0.1134 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6808 0.8188 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 -0.5742 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8371 -1.3370 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 0.0678 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 -1.5505 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -0.1473 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1155 0.6157 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1863 0.8292 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8415 -2.3690 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9249 -3.4459 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1161 -2.9364 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1032 1.1770 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 1.4390 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 2.0200 -1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 2.5440 1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 3.1250 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 3.3869 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7755 -1.2734 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5819 0.1043 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2468 -1.2894 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0061 0.1918 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3443 1.5704 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7839 -0.2030 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1331 1.2190 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4953 -0.9706 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8077 0.3855 -2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9156 -1.4389 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2472 0.5447 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5545 1.9061 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2745 0.5395 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 -2.4777 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -1.6799 1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8154 1.4164 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 1.7571 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 -3.6554 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 -4.3652 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 -1.8298 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8830 -3.7179 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -2.6766 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 0.7890 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8337 1.8201 -2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 2.7352 2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 3.7741 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1437 -0.3944 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5756 -2.0188 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4896 -0.9698 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 4.6948 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6633 5.1158 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 16 2 0 0 0 0 3 21 2 0 0 0 0 4 23 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 39 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 44 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 49 1 0 0 0 0 8 29 1 0 0 0 0 8 59 1 0 0 0 0 8 60 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 69331622 > 1.2 > 1 40 19 47 36 24 60 30 66 85 13 22 64 12 32 76 51 77 42 75 23 38 8 33 72 80 37 26 67 78 59 74 31 3 54 82 41 61 81 84 50 57 65 20 44 21 35 25 52 71 16 34 29 6 10 9 86 70 48 58 79 53 18 4 7 27 63 62 83 5 69 2 45 55 17 43 14 73 49 46 68 87 15 39 28 11 56 > 38 1 -0.17 11 0.3 14 0.12 15 0.09 16 0.69 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.3 23 0.28 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.1 3 -0.57 30 0.28 39 0.37 4 -0.56 43 0.15 44 0.37 45 0.15 46 0.15 49 0.37 5 -0.73 52 0.15 53 0.15 54 0.15 55 0.15 59 0.4 6 -0.55 60 0.4 7 -0.73 8 -0.9 > 14 > 12 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 6 14 15 17 18 19 20 rings 6 24 25 26 27 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0421EAA600000001 > 83.6264 > 60.947 > 10162869 55 18273208695249445343 10165383 225 18263093257431473580 10411042 1 18122910820426667782 10835480 77 18334016121225465505 11607047 191 18265042712842956808 12522641 24 18342454833216850664 13140716 1 18337393867969386306 13533116 47 18411990147606715945 13878862 14 18409720768671411877 14170010 4 18411702058929339938 14400156 413 18411410727151215933 14675020 138 16443058405408886313 14849402 71 18411149026145069512 15927050 60 18126008411212464110 16120349 18 18411980256676925671 18365409 1 17203313542712914894 18785283 64 18335987545389198068 20554085 129 18059285595483023728 21344244 78 17987791904923168946 22149856 69 17970657202285069409 23081809 10 17846505799553217299 23559900 14 17894927221270897595 249057 25 17774732961324801083 3411729 13 18334857264172621898 350125 39 18335709317086159380 3633792 109 18336266744017593347 4516262 110 18341330105852287492 5104073 3 18337409200707117923 58083652 198 18341616997795199553 67856867 119 18413394245525460194 9962374 69 18341604889681537607 > 573.98 24.02 4.19 1.2 79.48 1.25 0 6 4.42 -13.06 -0.51 0.28 0.38 1.24 > 1184.119 > 328.3 > 2 5 10 $$$$