762648 -OEChem-05211320013D 45 48 0 0 0 0 0 0 0999 V2000 -0.9272 2.4496 0.8766 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 0.0913 0.1415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 0.8377 0.4387 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 0.4055 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3188 -1.3629 0.5588 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 1.4934 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 -0.9207 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 1.7044 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 -0.5006 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 -0.2532 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 1.3173 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9957 0.5975 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5834 0.5539 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 -0.4751 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2848 -0.2223 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4497 1.9007 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9183 0.2233 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -1.7930 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6202 -1.6526 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7237 1.0956 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8109 2.1492 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4543 -0.8994 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1895 -1.2948 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3749 -2.8466 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7361 -2.5979 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 1.7799 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 2.1520 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 -1.0615 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -1.8855 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 1.4665 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 2.7549 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 -0.4883 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -1.2479 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 -0.5433 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 1.4258 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7807 2.7481 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5391 0.8368 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 -2.0519 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7828 1.3128 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9895 -2.5379 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1633 3.1621 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2580 -1.1239 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4918 -1.1768 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 -3.8612 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4463 -3.4184 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 15 23 2 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 41 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 762648 > 0.8 > 1 71 19 45 94 33 81 77 57 67 54 43 61 22 75 87 31 39 85 44 12 59 37 25 82 72 28 76 21 78 62 66 52 53 34 15 84 30 73 42 92 3 48 74 56 68 6 8 40 83 80 26 88 70 51 35 17 36 58 49 46 32 65 11 60 86 89 64 4 93 16 23 63 18 55 14 69 2 50 38 10 91 24 47 5 13 27 79 41 20 9 90 7 29 > 35 1 -0.57 10 0.41 11 0.69 12 0.12 13 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.66 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 6 0.37 7 0.37 8 0.3 9 0.3 > 5.2 > 8 1 1 acceptor 1 2 cation 1 4 donor 1 5 acceptor 6 12 14 15 16 20 21 rings 6 14 15 18 23 24 25 rings 6 2 3 6 7 8 9 rings 6 5 10 13 17 19 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000BA31800000001 > 92.0027 > 40.623 > 10299344 5 18260832587528658871 10319926 262 18341319046537639369 10595046 47 18260550009383669668 11315181 36 17775566433898690017 11524674 6 17132396133621554063 11578080 2 16952510422538556543 11646440 116 16702304555430004866 117089 54 17754747353274338083 11719270 70 18272366430878183230 11963148 33 18343014485184885934 11991303 11 14057012632534395480 12166972 35 18260270776148272996 12236239 1 18259987054971575444 12643181 29 18411412886980571739 12645989 146 18127408063486648831 12760667 363 18272368711531560659 13288520 33 18412262848651049469 13631057 29 18411699889669954307 13668630 136 18272657818738912334 13673619 4 18342740758322901649 13690498 29 18333446565116237077 13782708 43 18131066090767638383 14211702 104 18201445718857018070 14251752 14 18334293145740182222 14420673 8 18412265056333012875 14461889 52 18340197609850871320 14931854 50 18113886200705309955 15183329 4 18261109664627839090 15230672 131 18190454970160025835 15352257 5 18412827988515929158 15419008 91 18270098168449752992 15461852 350 18409174299483152558 15510800 12 17631745859542574686 16992828 155 16952527979853751709 16993438 75 17604726588891529962 17492 89 18192431003503837071 17844677 252 18411142462839156361 18681886 176 18410289238005994040 21150785 3 18040157340439514764 21236236 1 18408887339037002883 21267235 1 18410577318726619923 21307412 95 18265040514231404735 21623969 137 17418098711028975894 23035841 295 18410856551055188314 23081809 10 17603866685293874488 23198884 109 17167864158002964561 23516275 137 17971489398315351123 23522609 53 18122659186038983752 23559900 14 18339915022008768705 249999 5 17844237652672913752 3004659 81 18261388970661707576 329604 57 18412267254912981252 335352 9 18410288104783383533 397830 11 17773580789045057802 4046055 25 18187085010382198012 4073 2 17968100854113032186 4107672 100 18113897122680309789 4214541 1 18410007737417754377 4325135 7 18259987067682573078 439807 62 18335986445287096979 445580 160 18343586247851295094 465052 167 18130792282734591740 497634 4 18260828185509239725 5104073 3 18131912675929346336 531348 171 17969779687866903297 559249 180 18411415090657393303 58902169 19 17603591820366850022 59755656 215 18342176627032129310 59755656 520 16515408452043292337 636775 8 18272944821460196742 6700243 42 18055384399321030100 6823239 73 18270668857242528705 8863177 126 18200308952107500642 999808 66 17968108542542355171 > 488.69 20.68 2.62 0.82 20.18 0.5 0.03 8.92 4.53 -3.84 -0.28 0.58 -0.16 0.14 > 1064.893 > 261.2 > 2 5 10 $$$$