60193951 -OEChem-04182420533D 69 74 0 1 0 0 0 0 0999 V2000 -3.7708 -2.0751 -1.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6054 1.2071 2.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 5.7063 -0.8749 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 -1.4834 -0.1635 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -1.4821 0.8309 N 0 0 2 0 0 0 0 0 0 0 0 0 1.4855 2.2188 0.5034 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5150 -2.3042 -1.2471 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -0.9061 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 -1.1075 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -1.4707 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 -1.7850 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 0.5765 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 0.8753 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 -0.0753 1.0981 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6685 1.7611 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 -1.7651 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6853 -1.6613 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 2.7845 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 -1.8830 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 0.0954 2.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9392 -3.0212 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9893 -1.2756 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4099 -3.3373 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7382 -2.5897 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 2.0935 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 2.9611 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 4.1174 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7707 -2.0301 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2913 3.4228 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 4.4183 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3941 -1.2711 -1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 -2.9260 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7561 -1.4438 -1.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8746 -3.0247 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6149 6.6800 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 -0.2146 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -1.9267 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -2.4740 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9773 -0.8134 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 -1.6468 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4017 -2.8508 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 0.1586 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4600 -0.8976 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 -1.1920 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8504 -2.8667 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 -0.7777 2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8591 0.2527 3.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7264 -2.9906 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3086 -3.8082 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8586 -0.7515 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5705 -0.6151 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5945 -4.4121 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0195 -2.9533 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8140 -2.4400 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3609 -3.1385 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 1.3371 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 3.7112 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 2.3004 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 3.4471 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 4.8556 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3056 3.6727 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 1.3041 3.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 -0.5614 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 -3.5383 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2895 -0.8753 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5016 -3.7095 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 7.6453 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 6.4824 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 6.7794 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 20 1 0 0 0 0 2 62 1 0 0 0 0 3 30 1 0 0 0 0 3 35 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 26 1 0 0 0 0 7 33 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 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 29 2 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 30 2 0 0 0 0 27 60 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 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 M END > 60193951 > 1 > 1 4 21 22 6 17 7 20 3 8 18 19 15 11 5 14 10 13 16 9 2 12 > 38 1 -0.57 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 0.57 17 0.06 18 -0.15 19 0.41 2 -0.68 20 0.28 25 -0.15 26 0.26 27 -0.15 28 -0.14 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 0.16 34 0.16 35 0.28 4 -0.51 5 -0.81 56 0.15 6 0.05 60 0.15 61 0.15 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.62 8 0.16 9 0.22 > 8.2 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 6 cation 1 7 acceptor 4 4 8 9 10 rings 5 17 21 22 23 24 rings 5 6 12 13 15 18 rings 6 15 18 25 27 29 30 rings 6 5 8 11 12 13 14 rings 6 7 28 31 32 33 34 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C9F00000001 > 100.3527 > 66.153 > 10169797 241 17246403575214853603 10411042 1 18410295817679866743 11297750 10 18272082773994048712 11331351 85 18130506427023367769 11386260 185 18267007523289524535 11445158 3 17060337422812461462 11991303 11 17756425963477860925 12788726 201 18188491259604407251 12988421 55 16338309156685654258 13009979 54 17988095460464132203 13140716 1 18190155980465035321 13540713 4 18129079166351394736 13617811 41 18265057006409624156 13673619 4 17989213633456114530 13690498 29 18342742867078199118 13785724 45 18410578426875726395 14068700 675 18261118460810616998 14114206 34 17676775283983209041 14556957 393 18117587105204122606 14790565 3 17402616243133533152 14918310 93 17773896327312383108 15081414 286 18265892647946765757 15198563 99 18338524032182363533 15324884 4 17772444843362625506 15420108 30 17188953052948765664 15444296 8 18341897355484184719 15664445 248 18122351438931550252 15775530 1 18057581232179527376 15876981 60 18189068529236782575 16087824 20 18193279586527593493 16090146 7 16830655744630237786 1813 80 18412260661874788891 18365409 1 18047196246003000453 19301676 85 16324861664932090839 19319366 153 17463982250062545691 1979834 28 18126838537325523315 21049683 271 18271536394077468786 21365058 113 18338247067200998455 21639891 77 18057600963454652514 22182313 1 18129359558880373346 24180151 214 17240493515425597850 24180151 248 18341335574062904524 24771750 20 17323248481117624309 255183 451 18341898549707197063 3103668 31 18262797342663865909 3388396 114 17973194917660888196 4066623 53 18409731781057301332 4144715 1 18189619526892739891 5171179 24 18271801316033982160 6058803 2 17825959113737783538 6700243 42 17841748160472405558 70251023 43 18410298025150476522 9658208 31 17908689649333525200 > 682.75 12.96 7.45 1.65 4.82 15.64 -0.54 -21.92 3.69 3.4 2.3 -1.86 -0.37 2.52 > 1497.51 > 371.4 > 2 5 10 $$$$