11103 -OEChem-05082415083D 82 86 0 1 0 0 0 0 0999 V2000 5.1331 -3.8907 2.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1062 4.9356 -0.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1313 2.9573 3.1135 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2951 -2.8643 0.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5268 3.1274 0.8832 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8652 -2.3855 -1.6922 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 1.2398 -0.1407 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3492 -1.7998 -0.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 1.3863 -0.3783 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 -1.4887 -0.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 -2.7417 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 3.1367 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 -1.5725 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7279 0.8600 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4794 2.1142 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 2.5909 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9256 -3.6774 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9129 -3.0679 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2911 -0.3511 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 -2.9800 1.5224 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8662 4.5886 -0.6504 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3915 2.5777 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -2.3376 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 2.6590 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4175 3.4994 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 3.3059 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 -2.8230 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 -3.3204 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 1.2538 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -1.2054 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -3.5557 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8529 2.8064 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5112 0.1020 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1021 -2.3020 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9678 2.1645 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 -5.0614 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3511 -3.5423 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9525 4.9485 -2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 4.9685 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 -4.7335 -1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2611 2.7644 1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0084 -2.6283 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7480 2.9595 1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4663 -2.6173 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3756 -0.4271 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 0.6135 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 -1.1432 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -2.0375 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 5.2052 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 4.3795 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 -4.6168 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 3.7898 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 2.1020 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5873 0.0892 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 -1.3316 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2964 -3.0222 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3483 1.3882 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3495 3.1064 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4056 2.0071 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8598 -5.5732 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -5.0619 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 -5.6660 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2885 -3.6739 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0703 -4.5284 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -2.8801 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1598 6.0176 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0212 4.7182 -2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 4.4158 -2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 5.4710 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4438 5.3359 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 5.2678 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 -4.9204 -1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 -4.9776 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -5.4254 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7477 3.5559 2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9987 1.7952 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 -1.8929 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7730 -3.6247 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0002 -3.9413 3.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 5.8900 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0973 3.0975 3.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2385 -2.8413 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 79 1 0 0 0 0 2 21 1 0 0 0 0 2 80 1 0 0 0 0 3 43 1 0 0 0 0 3 81 1 0 0 0 0 4 44 1 0 0 0 0 4 82 1 0 0 0 0 5 43 2 0 0 0 0 6 44 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 46 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 47 1 0 0 0 0 9 24 2 0 0 0 0 9 29 1 0 0 0 0 10 27 1 0 0 0 0 10 30 2 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 35 1 0 0 0 0 16 26 2 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 31 1 0 0 0 0 19 45 1 0 0 0 0 20 37 1 0 0 0 0 20 48 1 0 0 0 0 21 38 1 0 0 0 0 21 49 1 0 0 0 0 22 25 2 0 0 0 0 22 29 1 0 0 0 0 22 32 1 0 0 0 0 23 28 2 0 0 0 0 23 30 1 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 39 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 28 40 1 0 0 0 0 29 33 2 0 0 0 0 30 33 1 0 0 0 0 31 51 1 0 0 0 0 32 41 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 42 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 41 43 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 42 44 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 M END > 11103 > 1 > 2 27 10 28 24 9 19 14 25 21 20 18 16 4 26 6 22 12 15 7 3 17 23 11 1 13 8 5 > 52 1 -0.68 10 -0.62 11 -0.18 12 -0.14 13 -0.2 14 0.1 15 -0.14 16 0.1 17 -0.18 18 -0.2 19 -0.11 2 -0.68 20 0.46 21 0.42 22 -0.14 23 -0.12 24 0.42 25 -0.12 26 -0.14 27 0.17 28 -0.14 29 0.17 3 -0.65 30 0.42 31 -0.11 32 0.14 33 -0.14 34 0.14 35 0.14 36 0.18 39 0.14 4 -0.65 40 0.14 41 0.06 42 0.06 43 0.66 44 0.66 45 0.15 46 0.4 47 0.27 5 -0.57 50 0.15 51 0.15 54 0.15 6 -0.57 7 -0.6 79 0.4 8 0.03 80 0.4 81 0.5 82 0.5 9 -0.62 > 8 > 20 1 1 acceptor 1 1 donor 1 10 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 acceptor 3 3 5 43 anion 3 4 6 44 anion 5 10 23 27 28 30 rings 5 7 12 14 15 16 rings 5 8 11 13 17 18 rings 5 9 22 24 25 29 rings > 44 > 0 > 2 > 0 > 0 > 0 > 1 > 6 > 00002B5F00000002 > 104.9311 > 101.623 > 10006869 2 18341323487386793031 10675989 125 18120930874762047908 11135926 11 17975677695982129494 11445158 3 18117566123772293477 12440605 4 18341061778750879243 12677640 9 18197208157714133565 12788726 201 17984433094421764205 13111901 25 18411420579119507522 13560911 43 18261944211550318122 14394314 77 17907577282789543149 14395042 24 18341608167415966819 14725015 67 16752118238890981294 15320467 1 18193833967250190828 15351339 4 17688856953851385518 15400415 2 17399228041927543941 15406563 185 17557723630708249169 15927050 60 18341341066650758716 16628084 112 18408595986015086071 17627616 140 18263072387921306494 18738133 686 18266153111706043162 19319366 153 18047746285415877598 19611394 137 17828785957604963931 21133410 58 17758664565205731557 21796203 349 17904517054852228704 22113638 7 18050278177290016308 22223350 30 18129648713169198873 22311459 1 18051129491248081341 437795 96 16752123113309415092 4461854 278 18055636114205562254 58083652 198 18336538392252282751 6036956 94 17831306360320831869 > 850.36 15.55 9.74 1.55 12.48 2.05 -0.78 -2.01 -4.44 -4.62 0.02 1.12 0 -8.41 > 1853.708 > 467 > 2 5 10 $$$$