6379834 -OEChem-04192422463D 43 44 0 0 0 0 0 0 0999 V2000 4.4914 2.1036 -0.2292 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 -2.6591 0.0535 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 0.8121 -0.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -0.4476 -0.0828 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 1.3349 -0.3711 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 -0.9635 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2243 0.9600 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 -1.4558 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 0.4624 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 -0.8792 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 2.7711 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 -1.8625 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2682 -0.9138 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 3.4379 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 -1.5853 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 -0.5046 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -2.5217 -1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 -0.0810 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6891 0.7840 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 -0.5506 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 1.1866 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4424 -0.1483 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9012 0.7204 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9507 -1.8964 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5507 -0.2802 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 3.2934 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 2.8789 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -2.9249 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1937 0.0682 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6331 -1.6016 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3032 -1.2576 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5066 2.9759 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 3.3648 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 4.4986 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 -0.0612 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 -2.2300 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 -3.5334 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 -2.5601 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0198 1.1544 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7626 -1.2279 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3822 1.8624 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1252 -0.5113 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9411 1.0335 0.2468 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 0 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 > 6379834 > 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 > 1 > 0 > 0 > 1 > 1 > 0061593A00000002 > 106.7271 > 30.447 > 10411042 1 17978231552372767734 10688039 33 17895195459010878028 1100329 8 18412261770113254290 11045977 3 18040161725379818403 11089746 13 17418367000308238482 11545043 162 17312830381433152217 11578080 2 17344614066461222762 11646440 116 18271810098751349400 12236239 1 17561080276857222959 12507557 5 18411140212855931627 12507560 40 18186525414734190037 12553582 1 18410569570537293150 12633257 1 18411976983563628294 12788726 201 18336550400721730328 13140716 1 18339642376935633626 13402501 40 18188204304671426709 13533116 47 17059779897556411014 13583140 156 18259708895905328979 13675066 3 18113623399734173207 14341114 176 18113627797933782129 14466204 15 18264203621739784809 14790565 3 17830459741142569884 14955137 171 18339654373001233554 15081414 286 18342464686129998246 15196674 1 18409730702724967478 15475509 35 16805316682875687018 1601671 61 18413108368528784182 17349148 13 17561091301874669889 17980427 23 17774425196499875660 18785283 64 18188495794915655452 21033648 29 17916285170305296537 21033650 10 15410078208538260523 21267235 1 18336835191260283790 21421861 104 18041547080155618056 22182313 1 18194678160041378454 23227448 37 18340770446344572255 23402539 116 17846492617649693613 23503953 91 18343294894861104042 23558518 356 17973723867819730323 23559900 14 17774734159673670460 25147074 1 18270110352759833663 33382 64 15502648249055308722 335352 9 18410855456450626886 34934 24 18412542132825219662 350125 39 18335139774447843484 5104073 3 18337667637189017794 653340 110 18055631712032993528 69474 34 18412252935613446368 7832392 63 18341328984976138286 8509985 295 18410011043978180488 9971528 1 17989212499425934414 9981440 41 17403445768378614648 > 455.48 12.14 3 1.05 6.85 1.15 -0.23 1.61 -3.07 -2.52 0.25 0.39 -0.11 -0.41 > 950.654 > 261.2 > 2 5 10 $$$$