67874333 -OEChem-05062414083D 62 64 0 0 0 0 0 0 0999 V2000 4.1638 0.5801 0.9637 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 3.3264 0.7098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 -2.9991 -0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 -4.3118 0.9835 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 -0.7572 0.5504 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7028 -0.1065 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1491 -1.5037 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 0.6823 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2723 0.1290 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 -2.1305 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 1.3359 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 1.1427 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 -2.4899 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4991 2.0971 -1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 -0.1537 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 -3.0990 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 2.1293 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5494 -0.0439 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 0.9583 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1793 2.4252 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1747 1.7286 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 -3.0931 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6995 -3.8604 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7030 2.8650 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1290 1.0505 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4564 2.2671 -1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 0.2041 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 2.0976 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 0.5894 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.4827 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 -3.5426 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 -0.1950 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4330 -1.8924 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1120 -1.4473 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3267 0.1476 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6675 0.7677 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8475 -2.1500 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 -2.4387 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9172 -2.1201 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -2.5885 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0732 2.6556 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.0462 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5423 -0.6960 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 -4.1106 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3314 -2.8493 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0815 -0.9865 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6711 3.3809 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 -3.7809 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9638 -2.0954 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 -4.2813 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7450 -4.5503 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6980 -3.8024 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1443 2.3592 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4044 3.8710 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 2.9626 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1202 0.9498 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9273 3.1036 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -0.7251 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 2.6883 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 -0.0075 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 3.3709 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 -3.2935 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 17 2 0 0 0 0 3 31 1 0 0 0 0 3 62 1 0 0 0 0 4 31 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 14 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 23 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 24 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 18 25 1 0 0 0 0 18 46 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 20 26 1 0 0 0 0 20 47 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 67874333 > 1.2 > 2 36 17 33 5 39 28 6 44 16 27 18 48 7 14 12 42 34 30 35 41 31 20 1 45 13 21 10 38 26 19 3 22 47 43 23 25 46 49 9 50 40 29 24 15 37 4 32 11 8 > 33 1 -0.36 10 0.26 12 -0.09 15 -0.3 17 0.57 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 0.09 22 0.06 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.66 4 -0.57 43 0.15 46 0.15 47 0.15 5 0.05 56 0.15 57 0.15 58 0.15 59 0.15 6 0.28 60 0.15 61 0.15 62 0.5 9 -0.15 > 12 > 11 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 31 anion 5 5 9 11 12 15 rings 6 19 21 27 28 29 30 rings 6 9 11 18 20 25 26 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 040BAE1D00000002 > 68.7879 > 55.97 > 11200772 71 18188495812438435708 11204353 107 18055352698615407244 11578080 2 17172629274727640877 13402501 40 18342173345566169687 13690498 29 18191588768785460631 13785724 45 17254283839691982171 14251757 5 18266184005469209682 15001296 14 18260825965132713546 16067689 134 17117206096683891080 17627616 140 18119243969879365427 19958102 18 18335133150901118717 20511986 3 17676194801810131564 21279426 13 18412262796558093342 23522609 53 17986701232059682536 23559900 14 18412535522649602905 3004659 81 18335699383058737056 3298306 158 18339629054601247947 3383291 50 18270390595244811403 4058900 60 18264487274702777113 4403749 210 17481959630861333888 474144 1 17825371999728715234 508706 21 18338790242993327599 5265222 85 18335139847161646069 6437827 68 18412262796811112358 > 609.51 15.96 5.18 1.34 12.77 5.07 0.08 -2.44 8.2 1.31 0.26 0.36 -0.8 0.6 > 1285.756 > 343 > 2 5 10 $$$$