4149585 -OEChem-04252405513D 43 44 0 0 0 0 0 0 0999 V2000 4.4918 2.1031 -0.2268 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -2.6593 0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 0.8129 -0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 -0.4479 -0.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 1.3351 -0.3696 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.9633 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 0.9598 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -1.4560 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 0.4629 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8565 -0.8799 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 2.7715 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 -1.8620 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2737 -0.9178 1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 3.4426 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 -1.5844 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8379 -0.5040 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 -2.5202 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2421 -0.0801 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6898 0.7855 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1063 -0.5519 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0258 1.1863 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4423 -0.1510 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9022 0.7181 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 -1.8963 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5488 -0.2814 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 3.2917 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 2.8781 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 -2.9245 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2026 0.0632 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 -1.6057 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3088 -1.2627 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 2.9836 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 3.3726 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 4.5028 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 -0.0611 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -2.2280 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 -3.5321 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7494 -2.5584 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 1.1573 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7614 -1.2298 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3841 1.8624 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1248 -0.5157 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9425 1.0300 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 15 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 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 3 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 4149585 > 0.8 > 2 1 > 28 1 -0.38 10 0.3 11 0.3 12 -0.15 15 -0.14 16 -0.18 17 0.14 18 0.03 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 28 0.15 3 -0.57 35 0.15 39 0.15 4 -0.42 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.42 6 0.03 7 0.5 8 0.62 9 0.62 > 4.4 > 6 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 6 18 19 20 21 22 23 rings 6 4 5 6 7 8 9 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 003F515100000002 > 106.7478 > 30.447 > 10411042 1 17977950073101089774 10688039 33 17895195459010878028 1100329 8 18411980295136543634 11045977 3 18040161725385086659 11089746 13 17418367000308238482 11545043 162 17313111856404568657 11578080 2 17344614066461222762 11646440 116 18271810098751349392 12236239 1 17561080276857222959 12507557 5 18411140212861193387 12507560 40 18186525414734190037 12553582 1 18410569570537293150 12633257 1 18411976983563628294 12788726 201 18336550400721717344 13140716 1 18339642376935633626 13402501 40 18188485779648143845 13583140 156 18259708895905328979 13675066 3 18113622300206714687 14341114 176 18113627797933782129 14466204 15 18264203621739784809 14790565 3 17830459741147851124 14955137 171 18339654373001233554 15081414 286 18342464686129998246 15196674 1 18409730702724967478 15475509 35 16805316682875687018 1601671 61 18413108368528784182 17349148 13 17560809826897959233 17980427 23 17774425196499875660 18785283 64 18188495794915655452 21033648 29 17916284070820003537 21033650 10 15481855431432336211 21267235 1 18336835191260283790 21421861 104 18040981961407580384 22182313 1 18194678160041378462 23227448 37 18340770446344572255 23402539 116 17846492617649693613 23503953 91 18343294894861104042 23558518 356 17974004247600853507 23559900 14 17774735259174735764 25147074 1 18270110352759833663 33382 64 15574987318069947314 335352 9 18410855456445352134 34934 24 18412542132825219662 350125 39 18335139774442568740 5104073 3 18337949112165728450 653340 110 18055631712032993520 69474 34 18412252935613446368 7832392 63 18341328984976138286 8509985 295 18410011043978180488 9971528 1 17989212499425934414 9981440 41 17403445768373339896 > 455.48 12.14 3 1.05 6.84 1.16 -0.23 1.6 -3.07 -2.53 0.25 0.4 -0.11 -0.41 > 950.83 > 261.2 > 2 5 10 $$$$