442986 -OEChem-05122415033D 79 85 0 1 0 0 0 0 0999 V2000 3.3222 -0.4001 0.7824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 -2.6094 1.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -1.4382 2.4892 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4536 -0.8892 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 -2.3663 1.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 -1.7695 -2.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1091 1.8665 0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -0.2275 -1.6103 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3356 1.0417 1.1824 N 0 0 2 0 0 0 0 0 0 0 0 0 2.1077 0.1527 0.1821 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4915 -0.9435 -0.7237 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6067 1.3672 -0.6360 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7919 -1.8746 0.2852 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0751 -0.8472 1.2035 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8352 0.6673 -1.2628 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0680 0.3599 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 -0.3713 0.6383 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4559 0.1019 0.0338 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5464 -1.5527 -1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4280 -0.4516 -2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 -1.5373 0.1522 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1278 -2.9423 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 2.5652 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 -2.4314 -0.8615 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0956 1.2046 0.8955 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6090 1.9461 -1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0552 2.2151 1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 -0.9516 -0.4084 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0801 0.4786 1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2426 0.0065 0.6499 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5800 0.6688 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5559 -2.0944 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 2.1934 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 2.8910 -0.0366 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4385 1.9006 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2136 4.0713 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -0.4924 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5034 1.3635 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 0.4022 2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5431 1.3069 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 0.2637 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0686 -2.1355 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 -2.2550 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 -0.9190 -2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9121 -0.0088 -3.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 -3.6954 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 -3.4870 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 3.0654 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 3.3114 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0603 -3.3177 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5827 0.7812 1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 2.7768 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 1.2306 -2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 2.3321 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 3.1325 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 1.8016 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 -0.1311 2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 1.2883 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5044 -0.6317 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 -1.9845 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 -1.7058 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 -0.9840 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 -2.6017 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 0.9841 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2579 -0.0477 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4434 -1.7092 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1115 -2.7932 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8793 -2.6570 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5969 1.9160 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4815 2.9239 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7754 -2.4073 -2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7444 1.1897 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 -0.8566 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8776 3.2854 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1136 1.6002 -1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4186 2.3777 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7798 3.7432 -1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1556 4.5857 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 4.7988 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 60 1 0 0 0 0 3 14 1 0 0 0 0 3 61 1 0 0 0 0 4 18 1 0 0 0 0 4 62 1 0 0 0 0 5 21 1 0 0 0 0 5 63 1 0 0 0 0 6 24 1 0 0 0 0 6 71 1 0 0 0 0 7 25 1 0 0 0 0 7 72 1 0 0 0 0 8 28 1 0 0 0 0 8 73 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 33 1 0 0 0 0 10 11 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 19 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 17 41 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 35 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 34 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 M END > 442986 > 0.8 > 2 1 3 > 27 1 -0.56 10 0.28 13 0.28 14 0.28 18 0.56 2 -0.68 21 0.28 24 0.28 25 0.28 28 0.28 29 0.27 3 -0.68 30 0.27 33 0.27 4 -0.68 5 -0.68 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 7 -0.68 71 0.4 72 0.4 73 0.4 8 -0.68 9 -0.81 > 3 > 22 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 cation 5 10 11 13 14 16 rings 6 13 14 17 21 22 24 rings 6 9 17 21 28 29 30 rings 6 9 30 31 33 34 35 rings 8 1 10 11 12 15 18 19 20 rings 8 1 10 12 15 18 23 25 27 rings > 36 > 14 > 0 > 0 > 0 > 0 > 1 > 1 > 0006C26A00000002 > 159.0657 > 112.911 > 10439779 11 18265322920113569280 10498660 4 18342176648722879513 10675989 125 17691685585132615361 11069576 57 15697166114915164892 11370993 70 18131355236666612094 11513181 2 18053377692174319109 11552529 35 13335027152523830553 11578080 2 17487881510056448696 11621639 179 17612033676817946124 12422481 6 18116696436202591992 12633257 1 16081091493183960377 12788726 201 17391936016039613795 13224815 77 16773249499361261226 13544653 18 8142080931885581067 13583140 156 17969221316580839106 13811026 1 18059857226129650558 13911987 19 16056043605218455704 13944108 23 16895959034349318117 13965767 371 18041833991880644525 14251764 38 18337110193283819260 14739800 52 18334845100477158105 14950920 106 14201692935359590373 15238133 3 17676215658418792804 15484559 13 14680254044108787257 15537594 2 11887691596895738621 17349148 13 17489601090613313250 18608769 82 18341895238608768763 20511986 3 18059562616868590242 20715895 44 18343302543828430753 20764821 26 18334583468308383941 20775530 9 10951178118747531341 21033648 144 18342747295120603677 21033648 29 18115319890652798473 21033650 10 18263666046510942988 21857420 4 15670402610210330269 21859007 373 18339072697391308800 22393880 68 18342462508391675175 23227448 37 18410859863171299261 23559900 14 17632587011491290102 23569943 247 16227981788959018570 2838139 119 18337947892410814005 3388396 114 17476910728874055461 3737641 26 8934738707241424144 392239 28 17677351514476429505 4144715 1 18042134163161673203 469060 322 18048896361789120779 474 4 17967819353165830011 5081480 168 17412492159409800671 508706 21 18408046221015443557 5283173 99 18343580767710246200 57724786 102 17096099085835101100 58260988 393 18187369848549785867 5895379 119 18261966223057165732 6036956 94 17396705758064609685 6328613 192 18261964063300499940 9981440 41 18334858337936194771 > 688.93 11.8 3.58 1.75 0.15 1.25 0.15 7.64 0.92 2.71 0.55 -0.52 -0.29 0.84 > 1521.629 > 363.2 > 2 5 10 $$$$