23939659 -OEChem-03282412233D 42 43 0 0 0 0 0 0 0999 V2000 -0.0549 1.5403 -0.1374 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0323 1.6556 -0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7387 -2.9793 -0.6569 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2004 -3.0309 0.5278 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7556 1.6663 -0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 -0.4318 -0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 0.4527 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 -0.6756 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 -0.1657 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7178 1.1874 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 2.2458 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4872 0.7112 1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7775 0.0535 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 -0.9287 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3467 -0.1248 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 -2.3671 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1193 -0.3181 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 0.4422 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3538 0.5826 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6579 -0.2162 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8711 0.7008 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5646 -1.0408 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 -1.5161 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 2.7561 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 2.9976 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1368 1.5701 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5149 0.9438 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8898 -0.1608 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5098 0.8434 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1296 -0.8745 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7675 -0.0824 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 -1.4276 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -0.9335 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 -0.9957 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3498 1.2045 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 1.2714 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7193 -0.8978 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6712 -0.8312 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8544 1.3747 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9029 1.3079 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7919 0.1110 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 -3.9567 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 16 1 0 0 0 0 3 42 1 0 0 0 0 4 16 2 0 0 0 0 5 18 2 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 23939659 > 0.8 > 1 12 31 35 43 16 13 28 6 15 5 17 10 39 14 29 4 30 25 21 32 36 19 9 8 27 3 42 26 41 37 2 20 7 40 38 22 44 24 23 34 33 18 11 > 18 1 -0.08 10 -0.14 11 0.46 14 -0.09 15 0.1 16 0.81 17 0.06 18 0.57 2 -0.56 3 -0.65 32 0.37 4 -0.57 42 0.5 5 -0.57 6 -0.49 7 0.28 8 0.18 9 -0.18 > 6.8 > 10 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 3 4 16 anion 3 7 12 13 hydrophobe 5 1 9 10 14 15 rings 6 2 7 8 9 10 11 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 016D4A4B00000001 > 48.8638 > 50.864 > 10 15 18261106414176619624 10411042 1 17906169908339026159 10906281 52 18130245816939804020 11315181 36 17846780732081802760 11524674 6 17418089923821430550 12236239 1 17895193264814988552 12390115 104 18200605674202723153 12616971 3 17386005122514005476 12788726 201 17916866807967618200 12838862 33 18337371790924757892 13140716 1 18265625458252717537 13583140 156 16950556688605844481 14251764 18 18413670223334175148 14866123 147 18336827601452328498 15042514 8 18264210386482204315 15183329 4 18411699868738436578 15196674 1 18337670789367659446 15849732 13 17749391468645868004 15927050 60 18409728452543075338 16945 1 18262532416200881773 19591789 44 18410855477804137003 20281389 69 18335136493214213344 20645477 56 18410571786618909988 20681677 155 18334572469560880602 21033648 29 18339626880842180400 21236236 1 18342174522266142895 21267235 1 18408327704460626421 21478907 32 17907577283164342871 21524375 3 18342739620008887943 22224240 67 18412832378557548833 23198884 109 16773800285719146698 23402539 116 18342451564756963420 23559900 14 18201150057750716440 23622692 88 18186803595465749220 2748010 2 17975979765838603543 283562 15 18269838627490916073 3004659 81 18334860460372503918 335352 9 18410854394987036749 350125 39 18408601448623058188 3545911 37 18342457041541898364 4073 2 18187928452428865946 4214541 1 18410854391425285548 474229 33 18409450289048283967 5104073 3 18266455585315862440 559249 180 18410289233874745190 59755656 215 18341898455396796902 59755656 520 18411974771576772046 6138700 20 18409449142223444190 6669772 16 18201442428569405862 7226269 152 18060139821375589504 > 407.56 14.79 2.37 0.79 27.17 1.69 -0.22 -4.56 -1.17 -1.56 0.16 -0.75 -0.06 -0.2 > 833.121 > 238 > 2 5 10 $$$$