70662877 -OEChem-04262415073D 55 56 0 0 0 0 0 0 0999 V2000 -0.1387 0.6210 -1.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5474 -0.1259 0.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6278 -3.0119 -0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5185 2.7150 2.2075 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 2.4221 0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7105 -2.0836 -0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7821 0.7667 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9139 -0.2552 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 0.2089 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2334 0.3144 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3288 1.2043 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3560 -0.7109 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 1.0314 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 0.5782 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1298 0.1593 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4473 1.8691 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 -0.3500 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 2.3224 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 2.7411 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 -1.1943 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3534 -0.3998 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6857 2.3472 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 -2.0887 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 -1.2942 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5846 -2.1386 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6514 -0.9285 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7803 -0.1555 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7334 -3.8462 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9873 -0.7179 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 1.0483 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 1.6783 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6536 -1.1563 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 -0.5566 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 -0.0575 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 -0.7229 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5140 1.2057 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 0.6508 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 1.4446 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 2.1196 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0999 -1.5930 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5137 -1.0177 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -0.8449 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 3.0414 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 3.7536 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 -1.1671 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2419 0.2515 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7426 -2.7155 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1271 -1.3286 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6142 0.8678 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 3.0350 2.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6184 -4.4761 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 -4.5184 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8975 -3.2576 2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8159 -0.1498 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1849 -1.7385 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 26 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 22 1 0 0 0 0 4 50 1 0 0 0 0 5 22 2 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 70662877 > 1.2 > 1 15 4 33 12 26 3 7 40 23 13 39 11 27 2 32 5 18 30 9 20 42 41 25 8 28 10 24 37 38 22 14 6 35 43 16 19 21 31 36 34 17 29 > 34 1 -0.36 11 0.28 12 0.28 13 0.08 15 -0.15 16 0.09 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.63 23 -0.15 24 -0.15 25 0.08 26 0.71 27 -0.14 28 0.28 29 -0.3 3 -0.36 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.5 54 0.15 55 0.15 6 -0.57 > 13 > 10 1 1 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 22 anion 4 7 8 9 10 hydrophobe 6 13 14 15 16 18 19 rings 6 17 20 21 23 24 25 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 04363ADD00000001 > 90.1811 > 50.805 > 10533779 47 18411987953733295083 10625338 131 16988290790206774609 10666366 153 17967809432624781149 11135609 127 8718826488087259172 11456790 92 17632580453307896385 11607047 141 16773802494308614196 11607047 191 12103549872351636950 11607047 74 17459768096940292412 11638347 137 18408888452097865375 12089408 11 17846217792073596077 12559415 90 18272652339315937665 13533116 47 18343577460912553680 13540713 4 18193248855730876252 13617811 41 16370442258804710308 13692115 27 18199755744063443060 14040221 304 12685103562183492562 14202775 3 18114471150188376563 14344974 52 11600001047890972293 14347424 109 18131066056529303704 14400156 188 18339359665879578722 15065858 18 18261107514204568749 15419008 145 18130511821782295521 15475509 35 18261100839023829850 1577012 14 17417806301213385117 17852330 31 17845356890821365378 1818759 1 17168150049176655459 19315958 150 18262799687003755005 19841028 212 18412825802493328179 2026 5 18115303367708395643 20721686 124 9583524226999307684 20812841 46 18201721777721537289 21057603 69 16839685029445123448 21360443 126 9079111151411290909 21792934 111 15267066922015956273 23528521 120 16226340299787510190 24771293 8 12247667276013419273 25269216 80 16008746875857631079 437795 160 15051442848345343247 439807 62 18041001726008572366 45377200 153 16588601898118488475 465052 167 18342172229554862982 5104073 3 17703214234973627974 57828716 42 18336266749020247646 8863177 126 18335700563890160038 > 561.59 37.09 3.31 1.25 129.83 0.82 0.21 30.18 11.41 -10.34 1.35 -1.18 -0.24 0.8 > 1170.565 > 319.5 > 2 5 10 $$$$