60194070 -OEChem-05062400593D 71 76 0 1 0 0 0 0 0999 V2000 -0.2909 -4.0726 0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 -0.8722 -2.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 0.7757 -2.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 5.8766 0.8996 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 -2.1494 -0.3746 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2206 1.0928 0.2025 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9662 -0.3791 -1.2284 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6636 -0.0407 2.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 -0.2151 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 -1.6198 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 0.6442 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 0.4029 -2.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 -0.3643 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7578 -1.3477 -0.2235 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3677 0.0931 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 -0.3188 -2.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 -1.0361 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 2.0455 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 -3.8905 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3094 -3.3916 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5516 2.2935 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 -4.3058 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 -5.3377 1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7366 -1.6311 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8334 -5.4039 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 3.1337 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6065 0.9217 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 0.1977 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0203 3.5659 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7797 4.4116 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 4.6234 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 0.1165 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9309 -0.9634 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0112 1.1178 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 6.0285 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6976 -0.9946 1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 0.9935 2.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 -1.5593 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 -2.3448 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 1.4506 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 0.4074 -2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5822 -0.9191 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 0.6308 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 -1.6241 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 0.1994 -3.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 -1.3456 -2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 -2.0894 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -1.0208 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 -3.2000 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 -3.5769 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6822 -4.7062 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 -6.0386 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 -5.4509 2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7537 -1.3293 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7518 -2.6865 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3311 -5.0825 2.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2558 -6.3593 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 2.9987 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8561 1.6276 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7754 -0.0843 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2271 1.1045 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0627 3.6775 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 5.2417 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 -1.0576 -3.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0032 -1.7615 -0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3523 1.9723 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 7.0868 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1554 5.4635 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5611 5.7862 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3814 -1.8153 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8068 1.7473 2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 24 1 0 0 0 0 2 64 1 0 0 0 0 3 28 2 0 0 0 0 4 31 1 0 0 0 0 4 35 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 6 27 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 28 1 0 0 0 0 8 36 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 21 29 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 30 2 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 32 1 0 0 0 0 29 31 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 36 1 0 0 0 0 33 65 1 0 0 0 0 34 37 2 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 37 71 1 0 0 0 0 M END > 60194070 > 1 > 1 25 40 46 55 29 48 39 12 54 53 16 10 47 37 2 8 41 11 31 32 56 23 30 50 19 24 44 22 43 36 52 38 14 42 45 49 17 34 4 28 33 27 9 35 26 13 20 51 7 3 5 18 6 15 21 > 39 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 19 0.05 2 -0.68 20 0.58 21 -0.15 24 0.28 26 -0.15 27 0.26 28 0.54 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.09 33 -0.15 34 -0.15 35 0.28 36 0.16 37 0.16 4 -0.36 5 -0.66 58 0.15 6 0.05 62 0.15 63 0.15 64 0.4 65 0.15 66 0.15 7 -0.66 70 0.15 71 0.15 8 -0.62 9 0.18 > 8.4 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 cation 1 8 acceptor 4 19 22 23 25 rings 5 6 11 15 18 21 rings 6 18 21 26 29 30 31 rings 6 5 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings 6 8 32 33 34 36 37 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967D1600000001 > 113.5076 > 66.152 > 10074138 170 18410857637792781825 10319926 262 18342174445853303030 10930396 42 18266716104409112280 1100329 8 18266193880005023181 11136131 41 17758399574597923713 11297750 10 17756134949985908559 11399510 152 18198040647816153474 11488393 25 17402605750380047315 12128747 34 18128816349061206126 12293681 160 18193530364812968239 12342043 65 17557462931153124854 12608794 3 18269293338632946577 12788726 201 18411142437111154791 13140716 1 18267600168014015357 13383668 362 17687753740177754217 13955234 65 17257666516851740457 14705955 166 18129361779547543704 14950920 106 18262780948852415384 15324884 4 17558861470544326781 15361156 5 18272374183388598326 15684970 41 17979621657055355643 15705408 1 8174312011447389755 15950262 2 15336620837930768083 16067690 210 18337658819768995176 16096371 109 17473265375133609985 16114785 44 18341613651451101905 19315092 285 16592484337869007904 21033648 29 18196663886879541392 21133410 221 17629163192470500464 21304303 282 18267008476002293189 21639891 77 18190738824949395543 22956985 138 17324919751555075074 23559900 14 17318722853173035927 283562 15 18267582417252154661 3418910 222 18118966030662909408 3633792 109 17971446564706416063 376196 1 17771345266619373684 3886686 26 18118676631107469602 4144715 1 18412546488655293960 6058803 2 18041297542650997500 6376802 137 18043528532915766562 6695519 79 17694814851392053617 6697151 62 17908136930483079479 79837 15 18336834082726211386 9849439 229 17981322292253216737 9896288 288 18263936444619343771 9981440 41 18119538634990097577 > 718.04 12.12 8.28 1.94 25.77 3.55 -0.56 -1.91 5.48 -17.74 5.91 1.49 -0.66 0.07 > 1570.851 > 385.6 > 2 5 10 $$$$