53921191 -OEChem-04242421273D 58 61 0 0 0 0 0 0 0999 V2000 -2.6497 1.6046 1.6511 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 0.2711 0.9910 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 -5.5234 -0.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 -3.5214 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 0.5514 -0.6139 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8078 1.5434 -0.3935 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5595 0.0399 -1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4647 -1.4886 -1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1451 0.4990 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 1.1009 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 -2.0630 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2182 1.0465 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 1.2799 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 -3.5874 -1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 1.5776 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4543 0.4720 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2835 -0.0334 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1004 2.4603 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 2.4462 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 -0.3223 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 2.4534 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4296 1.0842 1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4940 0.0021 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5646 0.5522 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8040 0.1388 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 3.7949 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0471 -1.4236 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5989 1.9258 -2.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2649 -4.1671 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2729 -0.9695 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4012 -1.7444 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 0.3855 -2.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6302 0.4772 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 -1.7804 -3.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4323 -1.9384 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 -1.7774 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 -1.6551 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0894 0.3799 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 -3.8887 -2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3031 -4.0144 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2646 -0.4604 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1034 3.4405 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5815 2.6154 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 3.2653 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4928 1.5107 2.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3911 -0.4025 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5170 0.5692 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5122 0.7060 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 4.1413 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6422 3.7742 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 4.5456 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -2.0270 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1487 2.6193 -3.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 1.8167 -3.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0892 0.9488 -2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3259 -1.2340 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7847 -2.6017 2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 -5.9068 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 29 1 0 0 0 0 3 58 1 0 0 0 0 4 29 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 22 2 0 0 0 0 13 18 2 3 0 0 0 13 38 1 0 0 0 0 14 29 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 21 2 3 0 0 0 16 20 1 0 0 0 0 16 25 2 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 19 28 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 27 2 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 30 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 31 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M CHG 1 5 1 M END > 53921191 > 1 > 1 10 36 27 24 39 17 34 40 35 15 9 18 26 37 42 14 33 11 20 6 5 25 43 31 28 22 13 3 4 16 29 38 2 19 7 30 41 32 23 12 21 8 > 39 1 -0.08 10 0.33 12 0.04 13 -0.11 14 0.06 15 0.2 16 0.1 17 -0.15 18 -0.14 19 0.37 2 -0.2 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 -0.15 29 0.66 3 -0.65 30 -0.15 31 -0.15 38 0.15 4 -0.57 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.18 52 0.15 56 0.15 57 0.15 58 0.5 6 -0.57 7 0.51 9 0.33 > 8.4 > 9 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 cation 3 3 4 29 anion 5 1 5 9 10 12 rings 5 2 6 15 16 20 rings 6 16 20 25 27 30 31 rings 6 9 12 17 22 23 24 rings > 31 > 0 > 0 > 0 > 2 > 0 > 1 > 1 > 0336C5A700000001 > 92.4251 > 45.864 > 1100329 8 18341607183019103617 11445158 3 18040720298677065789 12156800 1 17246440855066452687 12236239 1 18342461460852879777 12633257 1 18342450461129904892 12788726 201 17840023271573650199 13533116 47 18259707804809867664 13726171 33 17983317090214705652 13782708 43 16370442237324729289 14279260 333 17533202087122620906 14747281 78 16953631890054382975 14840074 17 18409162182156719946 14866123 147 18270676610271024711 15001296 14 18335136540136723456 15297060 5 18201711860906055234 15439362 3 17401195678221064189 15537594 2 18335143128453402164 16112460 7 18202277048004408504 19319366 153 17895191138679414530 20028762 73 18343299236798915574 20554085 129 16988565646364419113 20764821 26 18411991268978952070 22956985 138 17906462021422084790 23522609 53 18119560741261519005 23559900 14 16773524363988359576 3004659 81 17603301540538942192 3383291 50 17274820311758609959 34797466 226 15647062602440383221 3680242 22 18410008814942901286 404807 14 14111106238210565477 4073 2 17983292922523609648 46194498 28 16153710938275735668 463206 1 18335977683827911848 54039377 194 18261111817097505322 5912855 24 18046631371771951602 9896288 288 17914056387290487296 > 623.96 14.8 4.67 1.91 0.58 6.42 -0.4 -2.45 4.52 -1.09 -1.25 -0.38 -0.12 -3.88 > 1312.543 > 353.4 > 2 5 10 $$$$