54677747 -OEChem-05092413263D 46 51 0 1 0 0 0 0 0999 V2000 2.0371 -1.2736 -0.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 2.4605 1.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5321 0.9122 1.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 0.0407 -1.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 2.0054 2.4179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0646 0.1627 2.9836 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -5.7899 -0.8761 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 -0.5479 1.2175 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1297 0.3395 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 -1.9520 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 0.0487 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 -0.0503 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1456 -2.2291 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 0.8259 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6388 0.2935 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 1.6484 1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 -2.9938 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 0.3681 1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 2.0643 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -3.5125 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 0.8693 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 -4.2788 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8458 1.1620 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 -4.5367 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 0.4875 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2993 2.9620 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3086 1.1436 -2.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2023 1.3763 -1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 1.7113 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 2.6119 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5628 1.6938 -2.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4578 1.9770 -1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 -0.6561 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5041 -2.8094 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 -3.7085 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 -5.0742 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1386 -0.4666 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 3.9226 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 0.9360 -3.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9606 1.1023 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7941 1.9306 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0811 3.2985 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 -0.3507 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 1.9008 -3.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4303 2.4039 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 -5.7880 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 16 2 0 0 0 0 6 18 2 0 0 0 0 7 24 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 14 25 2 0 0 0 0 15 21 1 0 0 0 0 17 22 2 0 0 0 0 17 34 1 0 0 0 0 19 26 2 0 0 0 0 20 24 2 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 29 2 0 0 0 0 25 28 1 0 0 0 0 25 37 1 0 0 0 0 26 30 1 0 0 0 0 26 38 1 0 0 0 0 27 31 1 0 0 0 0 27 39 1 0 0 0 0 28 30 2 0 0 0 0 28 40 1 0 0 0 0 29 32 1 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 31 32 2 0 0 0 0 31 44 1 0 0 0 0 32 45 1 0 0 0 0 M END > 54677747 > 0.6 > 1 2 > 45 1 -0.16 10 -0.14 11 -0.12 12 0.05 13 0.08 14 0.03 15 0.05 16 0.71 17 -0.15 18 0.71 19 0.08 2 -0.23 20 -0.15 21 0.03 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.23 30 -0.15 31 -0.15 32 -0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.57 7 -0.53 8 0.42 9 -0.12 > 1.4 > 11 1 1 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 6 1 8 9 10 12 13 rings 6 10 13 17 20 22 24 rings 6 14 19 25 26 28 30 rings 6 2 9 12 14 16 19 rings 6 21 23 27 29 31 32 rings 6 3 11 15 18 21 23 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 9 > 034250F300000001 > 109.4957 > 55.928 > 10165383 225 18264227922427303673 105312 117 18334858376453483572 10721379 63 18124590873539119493 11297750 10 17408241825651297608 11578080 2 18189352194937113417 11582403 64 17894905243675051707 11720765 8 17470146082130169933 12160290 23 17901643180027137851 12730499 353 18336270063626360313 12788726 201 17684347830653453602 12969540 114 18410014359608803188 13009979 54 16842469034913437859 131258 38 12028106018005929565 13642711 20 18055384407588989702 13681431 1 17833255429132088410 13911987 19 18339094751578933800 13965767 371 13407892775680658365 15131766 46 14508864438998279686 15163728 17 18259982652446039365 15219462 58 17762101737432917513 15324884 4 17896908536739024978 17980427 26 17840059293205275241 1813 80 17339553792223873687 18603816 31 12819695901541900476 18915476 22 18264216824579710459 19319366 153 18271799095182215447 21033648 29 18335418019182386100 21641784 216 17038400246088559516 21756936 100 16733546156226599380 22907989 373 17832986426872079484 23559900 14 16589721037124482735 238 59 18337945680470845547 24941158 1 17684615798152918759 376196 1 17750218249713613341 4058900 60 18337122167483523704 4409770 3 18124597749940463774 44802255 64 17679335029221689398 46194498 28 17972589997149172055 5223283 242 17110981770671374549 550186 7 17241063079465104428 5951187 136 16810356698423350461 6677587 24 17322054111115839181 70251023 43 17907572537324882591 7471813 234 17695618559440900427 > 617.46 9.36 5.3 2.17 1.17 10.16 0.47 -13.06 -5.45 -2.36 -1.28 1.6 -1.01 1.39 > 1419.372 > 313.5 > 2 5 10 $$$$