23282244 -OEChem-04232422383D 49 50 0 0 0 0 0 0 0999 V2000 -3.0536 0.2111 -0.1468 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 -0.9680 0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 1.4660 0.5533 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4982 0.0320 -1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 0.7418 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 0.9573 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 -0.5593 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 -0.1276 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5647 -1.6632 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 -1.4442 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 1.9082 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 2.3621 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9213 -0.7489 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 2.3663 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1706 2.8914 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 -0.8294 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 -2.9798 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 -2.5481 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 -4.0649 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -3.8493 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 3.5711 -1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 4.3285 1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9848 -1.0534 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 2.7532 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 1.6938 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 3.0389 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 2.4932 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4425 0.0367 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -1.6369 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 1.5580 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 2.6263 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 2.8897 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 2.2736 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0059 -1.6554 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 0.0798 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1111 -3.2211 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 -2.4982 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 -5.0785 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 -4.6955 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6912 4.4204 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0978 3.3371 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 3.8773 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7579 4.6984 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6499 4.4026 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9737 4.9855 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 -1.9848 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 -0.2288 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 -1.1173 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6867 -0.9318 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 49 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 21 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 22 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 23 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > 23282244 > 0.8 > 1 2 5 6 4 3 > 20 1 1.49 11 0.14 12 0.14 13 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 3 -0.65 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 49 0.5 5 -0.14 6 -0.14 7 -0.14 8 -0.01 > 7 > 9 1 2 acceptor 1 21 hydrophobe 1 22 hydrophobe 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 7 8 9 10 rings 6 9 10 17 18 19 20 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0163424400000001 > 74.1686 > 45.752 > 10411042 1 18124024904324909350 10967382 1 18267025153202216255 1100329 8 18338229465881674130 11578080 2 16674385979031228021 12788726 201 18343308076036679064 12930653 34 18054502508957851848 13140716 1 18339078301711635746 13583140 156 17313374634761164987 13965767 371 17472132878604964776 14142880 1 18051959338747863672 14178342 30 18051415071786012288 14787075 74 17845631712703453688 14790565 3 18195835022700293081 14955137 171 17831616118047140980 15042514 8 18410004468499925042 16945 1 18410859819583589215 19591789 44 18267038300139313823 20028762 73 18129940212906260839 20510252 161 18129371623190086082 20600515 1 18412820266707562646 20642791 35 17188699078642200583 20739085 24 18118997808561027585 20905425 154 17834964444333169278 21501502 16 18120371218510790630 2334 1 18122342642637742950 23419403 2 14383969019075640959 23558518 356 18126571111266120997 23559900 14 18270976751549429500 238 59 17682633477815158239 25147074 1 18194399128648137014 2748010 2 18266742569928809983 283562 15 18270102510117402259 350125 39 18263644133356034543 352729 6 18411140263757722718 394222 165 17968095377660873848 59554788 191 18188199901712574772 59554788 62 17758112597198602108 90316 7 17681256782072955368 > 459.57 5.86 5.65 1.23 3.11 0.61 -0.01 0.49 0.83 -0.59 0.31 0.64 0.96 -2.28 > 955.422 > 263.9 > 2 5 10 $$$$