71449854 -OEChem-04182402443D 54 57 0 0 0 0 0 0 0999 V2000 2.8218 0.4116 0.4964 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5292 -0.7324 -1.5111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9865 -3.4842 -0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4654 0.6268 0.4144 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8515 1.2006 -0.2716 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 -2.1390 -0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9341 -0.3006 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2330 0.2848 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4399 -0.3200 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6365 0.0682 1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0290 0.5368 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 1.2859 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0572 0.1841 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 0.2235 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -0.9525 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4838 -0.9213 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 1.4354 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 0.2879 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 1.4667 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 -1.1661 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -2.3405 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 -1.3828 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7823 -0.3612 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2638 0.3514 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2517 1.3204 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 -0.1050 1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7584 1.5766 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2771 0.8636 1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7671 2.0811 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6894 0.0329 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5294 -1.3109 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8678 -0.6405 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2113 1.0834 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8644 -1.3052 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9373 0.4115 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2253 0.9910 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1692 -0.7085 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7706 1.0075 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6884 -0.5045 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5174 0.8870 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 2.3497 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4408 1.8915 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 -1.9050 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 2.3824 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 2.4285 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 -2.9720 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1481 -2.3732 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8729 0.1518 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9246 -0.6530 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5296 2.3273 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6721 1.0626 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5874 1.5319 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9773 2.2421 -2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1336 3.0698 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 42 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 6 46 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 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 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 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 71449854 > 1 > 1 33 57 34 13 50 8 37 23 6 53 14 16 5 38 36 27 20 56 24 47 52 17 21 41 11 29 44 19 4 2 48 43 55 35 51 7 54 32 31 26 28 12 22 3 39 46 25 9 49 15 30 18 42 10 45 40 > 37 1 -0.2 11 0.27 12 0.3 13 0.54 14 0.09 15 -0.15 16 0.12 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 0.12 21 0.62 22 -0.18 23 0.03 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.57 4 -0.81 42 0.37 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 6 -0.55 7 0.27 8 0.27 > 7.4 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 1 6 16 18 20 21 rings 6 14 15 16 17 18 19 rings 6 23 24 25 26 27 28 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 04423CFE00000001 > 77.0728 > 45.689 > 10 15 18187083961792232187 10162869 55 18335415807811474335 10391435 84 17968101932672270931 106641 1 18187365437206903105 10906281 52 18408610253780411378 11181472 205 14907914738436813763 11408170 108 13118268240734790512 11409948 35 13829867763441546420 11638347 137 16443339850394542160 12089408 11 17632294550299180087 12539747 91 16877655769555848701 13617811 41 18410012144097099652 13914758 101 9295292746380572231 14114211 68 18340779178582771006 14168556 18 18407759227275016573 14216079 64 9007063461461796268 14251764 18 18201998829039766269 14400156 96 14129637622323713870 14849402 71 18131348627044682153 14918687 75 18131066087754838815 15065858 18 17676485030953213923 15188451 53 12757147970317724654 15301273 46 15267345136532487381 15347591 1 18120935005961514669 15461852 350 15482664711499399853 15728490 51 18413106187150043767 15840311 113 18343586244178625012 16120349 18 18408321120365822397 18335252 114 8862936165599040971 18608769 82 18408602587179606507 21049683 271 18411419527101167121 21130935 74 18266179427451076731 22149856 69 18269278975834754553 22224240 67 18335419062874711339 23389318 12 18412254048532267951 249057 25 13407082435927499343 28498 318 10447929468495441769 3044373 193 15791737412581500310 3178227 256 18410575097601079409 34797466 226 16558746819965949432 3552219 110 17632584825263370329 4073 2 18261115171087662259 4093350 32 17203891838430775694 4112364 45 17604155934362020924 4340502 62 16950278482526742018 474113 269 9943539492213052284 5283156 175 13190339058918337161 5758199 1 18273494572382939931 59682541 35 18334858333730326289 6081469 158 11887677268879441099 6394761 36 10952048957441073401 9962374 69 18261670489400403021 > 573.97 31.09 2.06 1.28 45.25 1.32 0.21 -10.3 6.12 -3.64 -0.38 -0.83 -0.33 -0.94 > 1223.34 > 319.5 > 2 5 10 $$$$