57345517 -OEChem-04192402273D 44 47 0 0 0 0 0 0 0999 V2000 7.4046 -1.5971 -0.6679 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4243 -0.5324 1.2278 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4825 0.5702 -0.6454 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2259 0.4509 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9675 0.5997 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2147 -0.3067 -0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 1.9938 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 2.3048 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 1.0826 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 0.0657 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 3.0157 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 3.6557 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 -0.1562 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 0.8810 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 4.3479 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 4.6661 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 -1.6306 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 -2.3420 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8579 -2.3126 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6191 -0.3524 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4072 -0.4466 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 -0.3649 -1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 -0.3869 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6993 -3.7356 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9163 -3.7061 -1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4120 -1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -0.4339 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 -4.4177 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8976 -0.5003 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5363 -1.0038 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8821 2.8033 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 3.9204 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 1.7883 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1326 5.1445 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7296 5.7068 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1515 -1.8253 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3114 -1.7694 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -0.3392 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 -0.3783 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2507 -4.2895 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4125 -4.2373 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2404 -0.4221 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -0.4608 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3830 -5.5027 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 13 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 24 1 0 0 0 0 18 36 1 0 0 0 0 19 25 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 21 29 1 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 23 27 2 0 0 0 0 23 39 1 0 0 0 0 24 28 2 0 0 0 0 24 40 1 0 0 0 0 25 28 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 57345517 > 0.8 > 1 8 9 14 4 2 13 11 12 15 7 10 5 3 6 > 43 1 -0.34 10 -0.3 11 -0.15 12 -0.15 13 0.49 14 0.48 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.34 20 0.18 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 1.16 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.06 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.29 6 -0.63 7 -0.15 9 -0.09 > 5 > 6 1 4 acceptor 1 6 acceptor 5 5 7 8 9 10 rings 6 17 18 19 24 25 28 rings 6 20 21 22 23 26 27 rings 6 7 8 11 12 15 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036B05ED00000001 > 73.8468 > 30.537 > 10290309 65 17760650265756664805 10319688 45 18412261774613741919 10411042 1 18266741475429606539 10462674 296 17768801314610021214 10595046 47 18334577932817166572 10940486 97 18261115140759238277 11056379 131 18410857616344403093 11101153 10 18336269058704961100 12236239 1 17968380040336325728 12788726 201 18334288735257299187 1361 4 18411981331005085270 13631057 29 18409726283235469858 13782708 43 18060421322565384046 14068700 675 18261672674568131012 14659021 117 18408881858653185963 14844126 61 18335145267721376553 14856354 85 18411423916451443511 15250474 111 18116138992339943154 15400415 2 17906452125901720388 15467298 65 18114733829618430882 15876981 60 18334301984778025725 16087824 20 18338515237234552797 16989713 51 18060413655695067398 16992752 21 18338526347312075980 17138139 8 17750223876004928722 17686467 74 18339075012637157560 18927931 339 18410858767585672519 19427546 20 18335702719431304693 19611394 137 18272649052536906200 20101258 96 18410296947430267889 20771845 35 17628337575211952547 21033648 29 17559655279913096512 21796203 349 17831333796777393939 22956985 138 17834674173263475009 2303208 19 17703796912281714254 23081809 10 17749396923871492468 23559900 14 18338228366523326073 23569914 152 13121883396491268290 23929065 36 18338502097684253048 249057 25 17894918434558873644 255183 313 18196955296437166985 255183 451 18124872623937348215 335352 9 18410005534521590053 3504750 166 18043517319183215882 397830 11 18059563755113908970 4015057 19 14779555633427908366 4073 2 18340489959410669478 4280585 95 18409725201314940437 4409770 3 18335415730702815237 4616759 239 17917141707006215354 49967989 163 18042420161003086394 57527306 92 15285910314160335869 57527452 28 16056301930949001053 5969126 39 18342731949117923039 613672 6 18122886875793854723 6673363 416 18268162019163535532 6700243 42 17913808047891286476 > 559.15 17.44 5.7 1.03 38.52 2.75 0.03 -12.65 -0.97 -13.92 0.15 0.62 -0.61 -0.2 > 1244.237 > 298.5 > 2 5 10 $$$$