54685847 -OEChem-04252406503D 45 47 0 0 0 0 0 0 0999 V2000 4.6615 -0.6890 1.6956 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1551 2.8331 -0.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3104 -1.8565 -0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 0.9967 -1.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 -0.7746 0.3761 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 0.0559 0.2931 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 0.3293 -0.6783 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4362 0.4248 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8942 0.3646 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8507 1.5940 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5314 1.7244 1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6287 2.8925 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1455 2.7214 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 -2.0342 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 -3.0583 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 1.6096 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 -0.8257 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2844 0.4774 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 -4.3879 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0176 -2.5000 -1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 0.5442 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9425 -0.0322 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2048 -0.4809 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 0.0717 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4715 -0.1453 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0027 -0.1951 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6213 1.6196 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2038 2.0943 2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3147 3.5279 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3791 3.4322 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6218 3.6895 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5081 2.3730 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3992 -1.9321 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 -2.4398 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2893 -3.2990 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 -5.1168 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4413 -4.8130 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 -4.2581 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 -1.6114 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 -3.2429 -2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0579 -2.2344 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 2.7214 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1053 -0.2838 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1136 -0.7622 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8753 0.3080 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 16 1 0 0 0 0 2 42 1 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 43 1 0 0 0 0 7 22 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 54685847 > 0.8 > 1 14 2 13 17 11 20 18 7 12 6 4 21 16 10 9 3 15 8 5 19 > 23 1 -0.08 10 -0.14 12 0.14 14 0.3 16 0.08 17 0.62 18 0.03 2 -0.53 21 0.62 22 0.44 23 -0.11 24 0.08 3 -0.57 4 -0.57 42 0.45 43 0.37 44 0.15 45 0.15 5 -0.47 6 -0.49 7 -0.57 8 -0.03 9 0.14 > 5.8 > 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 donor 3 15 19 20 hydrophobe 5 1 7 22 23 24 rings 6 5 8 10 16 17 18 rings 6 8 9 10 11 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 30 > 0342709700000001 > 50.7332 > 40.615 > 10062212 137 18260551159860008978 10319926 262 18271228479587929426 10411042 1 18050851319048765907 1100329 8 18410578413548174265 11045977 3 18060413617045746392 11545043 162 17917429856879360122 12236239 1 17749115465647740240 12523318 42 18271232920019883634 12597179 24 17988081080217325310 12616971 3 17530966878545143332 12633257 1 18343017779371196784 12788726 201 18192724564112889118 13004483 165 17983573289224262327 13052359 8 18410853252973998639 13140716 1 18196664097337629305 13540713 5 18191037900116588045 13583140 156 17346591993907515630 14178342 30 18411985779556962743 14844126 61 18337953492979895603 14866123 147 18410008836365367275 15042514 8 18338524131172384267 15131766 46 15794015694398596863 15250474 111 18261380158022488370 15348495 7 18201991145665047248 15420108 30 18194675961376643241 15842332 3 17969236692378765660 16087824 20 18411418407279474663 16728300 4 17677326083648197771 16945 1 18337968852178266053 19141452 34 18409168779674846726 20511986 3 17894341168857286840 20554085 129 17983558733701662825 20600515 1 18272663337176593804 21033648 29 18198610052029779952 21236236 1 18342453763743418791 21424621 283 17630901395630721865 21478907 32 18122345941842643155 21703447 108 17981313801218404104 22182313 1 18125184678885923583 22224240 67 18200600194763294713 23366157 5 17826803825866540580 23402539 116 18412821365586655621 23557571 272 18131358522232249406 23558518 356 18189904307859800096 23559900 14 18269263724527348416 23598288 3 18116454672340538339 23622692 118 18268709600509700135 23728640 28 18409452483760865275 25147074 1 18115037419000790084 2748010 2 18048900506442694381 5104073 3 18341043116917738992 5364581 5 18126831910793145632 56633871 153 17971459720797885410 5924683 9 18341324586987675258 59755656 520 18341045199217254261 6669772 16 18128257779431114495 7226269 152 18202003175019851248 7471813 234 18051966214805765326 7970288 3 18122341556476182562 9862522 239 18116427051379899997 9981440 41 18193563259888893265 > 465.21 11.44 3.9 1.21 19.62 3.05 0.06 -0.72 -3.02 -7.51 0.53 0.46 0.16 -1.43 > 976.281 > 264.3 > 2 5 10 $$$$