47936 -OEChem-04232411123D 63 65 0 1 0 0 0 0 0999 V2000 2.4734 0.4384 -0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -1.1038 1.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 1.8416 -1.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 2.7526 -0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3412 -2.6898 1.5296 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 -3.3435 -0.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 3.8471 1.4796 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.1679 -0.4205 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7932 0.0728 0.2836 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4965 -1.0376 -0.1087 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1363 0.3186 -0.5573 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3755 0.0487 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 1.4503 -0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7151 -2.4867 0.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3550 1.4765 0.1244 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8611 -1.3184 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2477 -2.5107 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 -1.2344 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 -2.1941 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 0.5583 -2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9167 1.1218 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0524 0.3310 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 -0.6766 -0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8410 -1.8866 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 -0.1607 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 -1.0611 1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 3.8270 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 -0.2259 2.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3506 5.0131 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5399 -0.0425 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 2.1965 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -3.3626 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 1.4029 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9547 -1.3889 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 -1.3943 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 -3.4220 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6123 -2.5607 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -0.2593 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 -1.8219 -2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 -1.7302 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 1.2543 -2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5008 -0.3539 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 0.9878 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 1.0461 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9956 1.0026 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 2.1383 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 -0.3614 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 1.3474 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1426 0.2442 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -2.7827 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9251 -1.7255 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 -0.4340 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 2.7014 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 -2.8648 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 -0.9325 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4491 0.1793 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 0.7083 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 -2.0639 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 -0.5679 3.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 0.8026 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 5.2590 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 5.8728 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 4.8057 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 10 1 0 0 0 0 2 52 1 0 0 0 0 3 13 1 0 0 0 0 3 53 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 14 1 0 0 0 0 5 54 1 0 0 0 0 6 19 2 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 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 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 24 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 M END > 47936 > 0.8 > 1 2 > 25 1 -0.56 10 0.34 11 0.28 13 0.28 14 0.28 15 0.28 19 0.45 2 -0.68 23 0.42 24 0.06 26 -0.29 27 0.66 28 -0.3 29 0.06 3 -0.68 4 -0.43 5 -0.68 52 0.4 53 0.4 54 0.4 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.57 > 4.8 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 12 21 22 hydrophobe 6 1 10 11 19 23 24 rings 6 8 9 10 11 13 15 rings 6 8 9 12 14 16 17 rings > 29 > 8 > 0 > 0 > 0 > 0 > 1 > 2 > 0000BB4000000001 > 136.9121 > 71.108 > 10006869 2 17691123739322892537 10165383 225 16754684992824465796 10675989 125 16963773643069737549 10863032 1 18263654028849577015 10930396 42 17614226292425378656 10967382 1 18339086990583352215 1100329 8 18339091457776582209 11578080 2 16553641649416409129 12160290 23 18054493717550726012 12553582 1 18410860940606859677 12633257 1 18335422361483142387 12788726 201 18261679151716650808 13132413 78 18343025527075122716 13140716 1 18412538825768973616 13224815 77 18411698777141860990 133893 2 17762308698351927556 14022347 108 18265352641339316166 14081887 123 18195797479915690640 14178342 30 18343869917999373091 14223421 5 18054226518828600622 14787075 74 18187938330030765500 14790565 3 18195260020963131172 14955137 171 18267043775937701706 15230672 131 17400081267985163348 1601671 61 18412553119383334662 16945 1 18337959986743249143 17349148 13 18410566319094290055 17980427 23 17917423276657061985 19591789 44 17546174459338325204 20510252 161 18267023843163318432 20600515 1 18272386273062458076 20691752 17 18268718199276839235 20715895 44 17607231070542367629 20739085 24 18411708715791279112 20905425 154 17477494564941420639 2334 1 17977670032484226079 23366157 5 17899412283618984189 23419403 2 17611145580739008230 23557571 272 18270123379305516932 23558518 356 17618774765506728524 23559900 14 18268991071639758281 2748010 2 18342444985289019828 34934 24 18338796719619159839 350125 39 18050015677320641525 5939293 188 18338518645976634854 6004065 56 18270382959314743813 70251023 43 17479719530538250551 7364860 26 18123757718423869184 81228 2 18268994176632451760 90316 7 18336536132059573264 9981440 41 17257932022944827089 > 555.72 6.56 4.54 1.63 0.43 5.82 0.17 -2.74 1.47 -0.28 0.11 0.59 -0.1 0.09 > 1172.03 > 305.1 > 2 5 10 $$$$