51836300 -OEChem-04232421483D 58 60 0 1 0 0 0 0 0999 V2000 1.6184 2.1558 -1.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1344 -0.2898 -0.9533 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1825 3.9468 1.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 0.7292 0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 2.1002 -0.1936 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9561 0.7987 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 0.6606 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1855 -0.2529 -1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0506 -0.7609 1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2546 -1.6730 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 -1.7879 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 1.2028 0.3483 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5422 1.4190 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -0.2385 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 1.5916 -1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 -0.7928 1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1408 -1.0170 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 -2.1255 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 3.4076 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8926 1.0193 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -2.3497 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 -2.9039 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3378 0.0211 2.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9085 1.5497 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 -4.3291 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 -0.5985 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8338 0.4991 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 -1.9820 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 1.7904 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7507 1.3592 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9734 0.9362 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 -0.2011 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1301 -0.0320 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1223 -1.0024 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8581 -0.8235 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -1.9681 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5024 -2.3737 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2654 -2.7978 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2938 -1.6435 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 0.1176 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 1.5031 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 2.4481 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 0.9186 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -0.6231 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 -2.5622 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 3.9584 -0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 -2.9458 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0741 -0.5007 3.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7934 0.9730 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 0.2131 3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9774 2.5656 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6034 -4.6420 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4007 -4.4804 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 -4.9760 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7606 0.5392 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5854 -2.5626 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 -2.4759 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8636 -2.0057 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 40 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 21 2 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 51836300 > 1.2 > 1 90 67 57 16 96 20 68 39 41 35 40 45 53 77 82 27 10 64 54 31 74 29 4 73 95 75 25 37 62 83 85 79 86 66 61 6 2 8 18 19 58 38 81 89 30 70 51 43 48 26 94 33 50 9 21 91 46 93 47 84 87 28 11 63 78 71 23 7 92 3 65 72 55 34 13 44 60 76 12 5 88 80 32 59 52 14 24 15 42 56 36 17 69 49 22 > 30 1 -0.57 12 0.5 13 0.57 14 -0.14 15 0.48 16 -0.14 17 -0.15 18 -0.15 19 0.57 2 -0.28 20 -0.04 21 -0.15 22 -0.14 23 0.14 24 -0.15 25 0.14 26 -0.04 27 -0.15 28 0.18 3 -0.57 4 -0.73 40 0.37 44 0.15 45 0.15 46 0.06 47 0.15 5 -0.66 51 0.15 55 0.15 6 0.3 > 9.2 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 5 2 20 24 26 27 rings 6 14 16 17 18 21 22 rings 6 6 7 8 9 10 11 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0316F58C00000001 > 50.8339 > 35.522 > 11578080 2 17770778219204193032 12035758 1 18339650039468552507 12422481 6 18058187032873870105 12553582 1 18193296276215955242 12592029 89 18336266743158074938 12715332 25 18335982051440315209 12788726 201 18341903956838764276 13140716 1 18267018534926417584 14251751 93 18188479186429758573 14790565 3 18338803290987902265 15209289 33 18411138060987872693 16728300 4 17316178264895145426 16752209 62 18188207607231777432 17349148 13 18130801069757871502 19591789 44 18410008853687232319 19930381 70 18048595919894146622 20775438 99 16761093488211107863 21703447 108 17476915122324496010 22907989 373 18045818691013702772 23402539 116 18412537704566380893 23419403 2 17415832754596790691 23559900 14 18339920519888667224 283562 15 18268707216935369113 3027735 51 18197784288689441058 3178227 256 18335432296402004683 3380486 145 18193290790867310162 3383291 50 18265608789380017394 463206 1 18337951298103991582 59755656 215 18266455404537059901 6138700 20 18191023405024028318 9709674 26 18412825785730034132 > 548.66 9.84 3.99 1.45 7.86 0.6 -0.51 2.43 0.52 -1.92 -0.22 0.24 -0.03 -0.03 > 1159.086 > 306.8 > 2 5 10 $$$$