58895109 -OEChem-03282420013D 52 56 0 1 0 0 0 0 0999 V2000 2.7595 -0.8065 2.1953 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 0.1767 0.3641 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -1.2326 -1.5453 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 0.0109 -0.8543 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5922 0.1432 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 1.5342 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 -2.3441 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 -0.9007 1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 -2.2375 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 2.1883 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 1.1690 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 -0.7615 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 -3.6116 -1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 -3.3752 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 0.3852 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6815 1.2900 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 -0.6404 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -4.7468 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 -4.6284 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3074 2.0645 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0906 2.9200 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7592 0.5114 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4713 2.6723 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 3.5280 -1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4448 3.4041 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2289 1.2906 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6614 -0.1462 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6008 1.4125 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0332 -0.0244 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5029 0.7549 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 0.8061 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 -1.3544 -2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 1.5050 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 2.1337 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 1.8818 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 -1.5651 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 -3.7253 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 -3.3045 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2256 2.0956 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1136 -1.3530 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 -5.7215 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 -5.5105 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 1.5007 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1695 3.0309 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3980 2.5766 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 4.0990 -2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3508 3.8779 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5394 1.8099 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3121 -0.7577 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9667 2.0192 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7358 -0.5362 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5710 0.8496 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 10 20 2 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 17 2 0 0 0 0 12 36 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 58895109 > 0.8 > 1 7 15 23 11 16 21 10 13 19 9 4 25 17 24 12 8 18 14 22 20 3 5 2 6 > 47 1 -0.57 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.66 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.87 30 -0.15 32 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.14 50 0.15 51 0.15 52 0.15 6 0.44 7 0.1 8 0.54 9 0.09 > 4.6 > 8 1 1 acceptor 1 3 cation 1 3 donor 6 10 20 21 23 24 25 rings 6 2 3 4 7 8 9 rings 6 22 26 27 28 29 30 rings 6 5 11 12 15 16 17 rings 6 7 9 13 14 18 19 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0382AB0500000001 > 102.5696 > 40.624 > 10165383 225 18339642355756884756 10554248 39 18057876958470084773 10595046 47 18273494573073737481 10721379 63 18199484181227114710 10906281 52 18041287680994667621 11181472 205 18339925906168293317 11297750 10 17824818932425885198 11421498 54 18202285792410416096 11505856 67 17179698459229930476 11763715 3 17546187207350165534 11823591 26 18267578182024088692 12597179 24 18261677076941452971 12788726 201 16894561563828413534 13533116 47 18337677404445587411 13540713 4 17823969049067424597 13757389 114 17831033673094830092 13955234 65 18337395945894651114 14118638 360 18201439199671136213 14347424 109 18267871580330997881 14565420 104 18341327885464679536 14739800 52 17846492626208590945 14790565 3 18194400219717315324 15183329 4 14620251757377297749 15392192 104 18334580191970049289 15420108 30 18339636866619472886 15439362 3 18341337786245134948 15927050 60 18270682081558219615 16114785 44 17394171362624547752 16992610 120 18190471652789372476 17980427 23 17315071297198219007 18785283 64 18337950091291625190 19319366 153 18343015622938696788 1979834 28 18113341928952645213 20505436 4 17917709145116057981 21033648 29 18126840736613445376 21049683 271 18263089808403643830 21133410 32 16232016962247655658 21424621 283 18058446681096672280 21927370 108 17906456520164948210 23559900 14 17822591412479373407 249999 5 18411420587756856190 27425 322 18198345267686137940 3178227 256 18409163282565237626 3411729 13 18409731767876856849 38695281 34 18338236084969284312 394071 54 18260553307813324417 4058900 60 18340497754063999673 4073 2 18410299151180974707 5104073 3 18340497669282914465 5385378 56 18412266129325900032 58260988 587 18336840739809157344 6679774 75 18187912994652333330 9841814 1 18267027141571783143 9896288 288 17975135654093671850 9962374 69 18340760439361332047 > 601.55 14.95 5.44 1.46 29.67 5.8 0.13 -13.3 2.57 -12.22 -0.83 -0.52 0.14 -1.15 > 1340.251 > 318 > 2 5 10 $$$$