19754424 -OEChem-05092414413D 77 80 0 0 0 0 0 0 0999 V2000 -3.3824 1.8754 -1.0528 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 0.2441 2.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 -4.9008 -0.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4884 -3.4946 -0.4279 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5292 -0.8417 -0.7279 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 -0.6988 0.5787 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9399 -2.0602 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8458 -1.1306 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6285 0.1946 -1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4269 -1.9017 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6970 -1.7533 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7621 1.5676 -1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 -3.1723 -1.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0621 -2.0437 1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5514 1.8971 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2866 -3.0102 -2.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9226 -2.6963 3.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 0.4315 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 1.4602 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -0.3829 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 0.9481 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 0.4804 1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 1.5393 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 2.7924 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2594 -1.9716 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1929 0.8499 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 -1.4235 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3158 -2.6540 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -2.9513 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 0.8999 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 1.8339 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 0.5552 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 1.4893 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 3.3470 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 3.5318 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9576 4.6411 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 4.8259 1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3018 -3.6979 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7595 5.3805 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1103 -2.9244 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3949 -2.3133 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4431 -0.2212 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4302 -1.7857 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7576 0.2209 -2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4877 0.0150 -2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 -1.6736 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 -1.0772 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1385 -1.0699 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1288 -2.6887 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6771 1.6667 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8326 2.3096 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 -4.0160 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2376 -3.4187 -2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6315 -1.1125 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6383 -2.7067 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6694 2.9058 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 1.1833 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 -2.7898 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -3.9315 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 -2.1976 -2.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3892 -3.6494 3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9102 -2.8920 3.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3746 -2.0472 3.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2286 1.4871 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 -2.1373 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 -1.1945 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 -3.9426 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 0.6689 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 2.3582 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 0.0455 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 1.7412 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6169 2.7845 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8412 3.1234 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 5.0725 -2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9239 5.4023 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 6.3879 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3199 -5.6286 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 38 1 0 0 0 0 3 77 1 0 0 0 0 4 38 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 11 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 12 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 13 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 14 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 15 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 16 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 17 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 21 64 1 0 0 0 0 22 26 1 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 34 2 0 0 0 0 24 35 1 0 0 0 0 25 29 2 0 0 0 0 25 65 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 28 2 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 38 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 36 1 0 0 0 0 34 72 1 0 0 0 0 35 37 2 0 0 0 0 35 73 1 0 0 0 0 36 39 2 0 0 0 0 36 74 1 0 0 0 0 37 39 1 0 0 0 0 37 75 1 0 0 0 0 39 76 1 0 0 0 0 M END > 19754424 > 1.4 > 2 12 36 30 34 40 19 43 22 39 37 26 29 4 31 18 17 38 28 44 15 33 35 3 32 41 14 1 20 9 6 16 42 13 24 27 7 21 11 23 8 10 5 25 > 46 1 -0.36 15 0.28 18 -0.24 19 -0.05 2 -0.57 20 -0.2 21 -0.15 22 0.57 23 0.08 24 0.05 25 -0.18 26 0.09 27 -0.11 28 0.01 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.71 39 -0.15 4 -0.57 5 -0.81 6 0.33 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.27 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.5 8 0.27 9 0.27 > 15 > 13 1 1 acceptor 1 16 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 3 3 4 38 anion 5 6 18 19 20 21 rings 6 23 26 30 31 32 33 rings 6 24 34 35 36 37 39 rings 6 6 20 25 27 28 29 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 012D6DB800000002 > 97.0194 > 66.126 > 10010297 198 18124025990871533799 10554248 39 12685082670871097833 117089 54 18338522915211836398 11756154 67 18269271271138101310 131258 43 18343030961069017252 13726171 33 17198277946971830673 13782708 43 18113617859162973705 17686467 74 18200016341478116530 19319366 153 17479153707124770062 20775438 99 18120352509516944775 23522609 53 17628378244616429313 23559900 14 18341035381270460773 249057 3 18266167341302556877 4144715 1 18261949653390238109 44317340 157 18336265760444338713 5912855 24 17909266124576707519 70251023 43 18408323306356658544 > 769.16 19 6.8 2.09 25.52 2.54 -0.79 -22.62 -4.49 -11.13 0.85 3.94 -0.98 1.85 > 1641.114 > 429.2 > 2 5 10 $$$$