51685136 -OEChem-05132403533D 72 76 0 1 0 0 0 0 0999 V2000 -4.6730 2.9607 -1.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6886 3.1575 1.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1681 1.4718 1.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 0.4900 -0.4418 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5858 -2.6700 -0.7045 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6839 1.2802 -0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 -3.3923 -1.7715 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 -1.2164 -2.2516 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 -2.4979 -2.7146 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 -3.3411 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 -4.7382 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 -3.5374 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4957 -5.7053 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1161 -4.8593 2.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2759 -0.2436 -0.0206 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6334 -1.3463 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0079 -0.4341 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 1.4350 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 0.3345 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 2.2036 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4588 0.6700 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 2.0147 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 1.4091 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 0.7680 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1209 1.1781 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 2.2459 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 1.6050 1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 2.3439 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7086 0.9464 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 0.6323 -1.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8630 0.1691 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8419 -0.1451 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4298 -0.3766 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0916 2.8032 -2.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1493 3.2005 2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8343 1.1843 3.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4388 -2.6888 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 -5.0415 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 -4.7465 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 -2.7106 2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 -3.6005 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 -6.0576 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -6.5780 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 -4.7142 3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0251 -5.3085 2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 -0.7243 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 -1.0890 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2576 -1.0739 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5462 0.9156 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4326 2.1849 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 0.8541 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 -0.4054 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 2.8465 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 2.8591 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0241 2.9015 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 2.4131 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 1.3135 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5325 0.1990 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3971 1.6311 2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 0.8036 -2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3747 -0.0537 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2831 -0.5703 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3288 -0.9822 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0553 3.1573 -2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1909 1.7754 -3.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6587 3.4399 -3.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5274 2.2264 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3849 3.6005 3.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9947 3.8959 2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2691 1.6800 3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8453 1.6053 3.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8235 0.1121 3.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 34 1 0 0 0 0 2 28 1 0 0 0 0 2 35 1 0 0 0 0 3 29 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 24 27 2 0 0 0 0 24 58 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 51685136 > 1.2 > 1 37 53 63 64 25 58 41 72 47 69 52 48 33 42 30 74 77 32 31 38 15 75 59 65 57 78 22 46 67 34 62 29 51 66 50 36 40 76 23 18 68 49 61 39 56 70 8 21 73 54 35 43 19 44 60 71 26 27 16 24 55 20 79 10 45 14 4 13 28 11 5 9 12 6 17 3 7 2 > 38 1 -0.36 10 0.26 15 0.59 16 0.01 17 0.27 18 0.27 19 0.27 2 -0.36 20 0.27 21 -0.14 22 0.41 23 -0.15 24 -0.15 25 -0.14 26 0.08 27 -0.15 28 0.08 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 35 0.28 36 0.28 4 -0.81 5 0.31 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.42 8 -0.34 > 11.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 3 5 8 16 cation 5 10 11 12 13 14 rings 5 5 7 8 9 16 rings 6 21 23 24 26 27 28 rings 6 25 29 30 31 32 33 rings 6 4 6 17 18 19 20 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0314A71000000001 > 116.0728 > 55.832 > 10074138 170 18410570733972082313 11443803 9 17917141711728365087 11621639 183 17987496256877077472 11763715 3 17391375260813889917 11991303 11 18261401065215682343 12788726 201 18197485419739344303 12988421 55 18336549296614844357 13008946 335 18268449953300736417 14150023 24 18264489494831500137 14395042 70 17907029378444008553 14856354 85 16733278892737346264 15439362 3 17829035521412813741 15927050 60 18339651053092195279 16112460 7 18127701426604981506 19301679 30 17976276934099456050 21033648 29 18337952298831677076 21120745 212 17543942421196683397 23559900 14 17989491836284917780 3383291 50 18201435938915934567 4015057 19 17060044986974418368 4058900 60 18194414285846252329 4144715 1 18268995465703188496 4408954 64 17102879898487703203 484985 159 18115870878674407859 508706 21 18338801229730635062 5912855 24 17900838350426978796 59755656 520 18410860940744217709 6009941 240 18343864429611151248 6669772 16 18266186032599036127 6691757 9 18335971030728463192 6697151 62 17259052425679483459 9981440 41 17989491831003416335 > 693.37 16.17 6.25 2.6 28.3 11.57 -0.14 -14.77 -4.04 -11.58 -2.13 -1.03 -0.4 0.33 > 1477.468 > 387.1 > 2 5 10 $$$$