59920637 -OEChem-04232406013D 55 58 0 0 0 0 0 0 0999 V2000 0.0161 2.1324 -0.0766 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3643 1.0520 -0.5959 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1612 -4.2128 1.4362 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3011 -3.3704 -0.6703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3656 0.9914 -0.6666 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 -1.1856 0.4654 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4274 0.1046 -1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 -0.7668 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 2.2468 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 0.7762 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 -1.6828 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 3.0015 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5699 -2.5528 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 -0.2995 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 2.7879 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1131 -0.4926 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 4.2639 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 -0.1760 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3373 -1.0447 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 -0.0720 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 4.0599 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 4.7919 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7538 0.1567 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 -1.1634 -2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7564 -3.4041 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 -2.3573 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2677 -1.9707 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1146 0.4815 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6261 -1.6509 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0414 -0.4443 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0663 -0.5465 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2572 0.6595 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 -0.1345 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 -1.3792 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 -2.3228 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -1.0674 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 -1.9181 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 -3.2174 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9012 -1.1306 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8505 2.2521 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 4.8345 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 0.2162 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0525 4.4849 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 5.7778 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4847 -0.5701 -3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7832 -1.2956 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 -2.1573 -2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 -2.5423 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 -2.2556 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 -3.2217 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9683 -2.9169 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4459 1.4183 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3669 -2.3524 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1031 -0.2175 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9341 -4.7599 1.1802 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 18 1 0 0 0 0 2 23 1 0 0 0 0 3 25 1 0 0 0 0 3 55 1 0 0 0 0 4 25 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 18 2 0 0 0 0 6 19 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 14 2 3 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 2 0 0 0 0 13 25 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 21 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 3 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 19 27 2 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 28 2 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M CHG 1 6 1 M END > 59920637 > 1 > 2 26 35 6 32 28 7 30 34 13 12 25 19 9 24 37 10 29 31 14 22 3 15 16 20 33 8 27 18 5 36 17 21 4 23 1 11 > 39 1 -0.2 10 0.2 12 0.1 13 0.06 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 0.33 19 0.33 2 -0.08 20 -0.11 21 -0.15 22 -0.15 23 0.04 24 0.14 25 0.66 26 0.51 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 6 -0.18 7 0.37 9 0.1 > 7.4 > 9 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 25 anion 5 1 5 9 10 12 rings 5 2 6 18 19 23 rings 6 19 23 27 28 29 30 rings 6 9 12 15 17 21 22 rings > 30 > 0 > 0 > 0 > 2 > 0 > 1 > 1 > 039250FD00000002 > 95.0042 > 45.863 > 10100884 174 18042966464112097522 10411042 1 18340207372206097772 11297750 10 18261947462751046468 11456790 92 18341907247310838417 117089 54 18052264995013729438 12107183 9 18201719561154227495 12616971 3 17917991711483999173 13533116 47 18335986462350590361 13540713 5 17630310063952698734 13673619 4 17967816011739549606 13782708 43 18186801383362848103 13785724 45 18200887171165466750 13878862 14 18130493241379460253 14114211 68 18044110149393395428 14347424 109 18341613741355257865 14955137 171 18411978027699883262 15264996 151 18270687575401828769 15475509 35 17676755531375685576 15927050 60 18052539065487089318 16990366 60 18334852780448798322 16992752 21 18267877086769033494 19301679 30 18126004854784728102 20505436 4 17700135693001058988 21033648 29 17770495649486030001 21130935 74 18337397166562227355 21344244 78 17704073971720730576 21639891 77 18192986024705777876 21781055 127 16056062197641243502 21814621 53 18187932824336198041 21987483 16 18124316271349716123 23559900 14 18041284365427250949 32027 91 18409165528142264043 376196 1 16624332916144080184 4073 2 18047194334683913761 5104073 3 18269007526134171425 6058803 2 17557404781004692286 6697151 62 18194656251291927532 9896288 288 17695343677908856658 9962374 69 18342729745473295807 > 603.38 21.1 5.58 1.28 16.34 2.71 0.43 -20.96 -6.32 -16.4 -2.72 0 -0.51 0.68 > 1272.376 > 342 > 2 5 10 $$$$