71103219 -OEChem-04242421443D 59 63 0 1 0 0 0 0 0999 V2000 1.3551 -2.9509 -0.6248 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1934 0.4749 2.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 1.1097 2.8123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 2.5589 0.4018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5558 2.0103 1.5191 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 -0.5399 -2.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 1.9432 1.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7283 2.4551 -2.2945 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 -1.3334 0.7707 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 2.5524 -2.5934 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 -1.1776 0.6295 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2237 -1.5627 -0.3001 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2808 0.2660 1.1502 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1618 -1.3349 0.3420 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7481 -1.3760 -0.1056 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2895 0.0260 0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 0.5125 1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2633 -1.6088 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 1.3119 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 -0.3091 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 1.0501 -0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5904 -0.9642 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 0.7563 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6552 0.2064 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1363 -1.6082 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 -2.2917 1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7575 -1.4958 -0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9062 0.8163 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 2.0822 -2.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0060 -0.8891 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0821 0.2837 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1786 -1.4200 -1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3319 0.8939 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4114 -0.8016 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4880 0.3540 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 -1.8699 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2881 -1.0084 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 -2.0713 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 -2.3419 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 -2.6948 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 -1.2370 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 -3.4598 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 1.4136 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0554 -2.5031 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4465 -0.7536 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9826 -1.7676 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 -1.9760 2.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5198 -3.2975 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 -2.3693 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6853 -2.3930 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 3.1870 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 2.2984 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1411 -2.3226 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4475 1.8075 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 2.2090 -2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 3.2677 -3.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7980 1.8545 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3106 -1.2217 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4471 0.8383 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 42 1 0 0 0 0 2 13 1 0 0 0 0 2 43 1 0 0 0 0 3 17 2 0 0 0 0 4 19 1 0 0 0 0 4 51 1 0 0 0 0 5 23 1 0 0 0 0 5 52 1 0 0 0 0 6 20 2 0 0 0 0 7 28 1 0 0 0 0 7 57 1 0 0 0 0 8 29 2 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 29 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 23 24 1 0 0 0 0 24 28 2 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 30 1 0 0 0 0 27 50 1 0 0 0 0 28 31 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 53 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 71103219 > 0.8 > 1 4 2 5 3 > 44 1 -0.68 10 -0.8 12 0.28 13 0.48 14 0.14 15 0.33 16 -0.12 17 0.49 18 0.14 19 -0.06 2 -0.68 20 0.49 21 0.03 22 -0.14 23 0.05 24 0.03 25 0.27 26 0.27 27 -0.15 28 0.08 29 0.62 3 -0.57 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.53 42 0.4 43 0.4 5 -0.53 50 0.15 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 58 0.15 59 0.15 6 -0.57 7 -0.53 8 -0.57 9 -0.81 > 2.6 > 17 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 6 11 12 13 14 16 17 rings 6 11 13 15 19 20 21 rings 6 14 16 18 22 23 24 rings 6 22 24 27 28 30 31 rings 6 30 31 32 33 34 35 rings > 35 > 4 > 1 > 0 > 0 > 0 > 1 > 684 > 043CF2F300000001 > 120.0264 > 86.451 > 10165383 225 14851609877987287658 11181472 205 17532917326896153221 11828532 37 17703503415633636951 12107698 1 17749666303170817116 12166972 35 18335414647511024808 12236239 1 18410571777986809819 13617811 41 18340481253728595717 13782708 43 15554158286174200679 14068700 675 18272933787072222936 14294032 229 17984996894699979225 15001296 14 18261958569462159805 15131766 46 17678458791094353797 15183329 4 17489594467789333031 15510800 12 14835861525350087116 15840311 113 18411411844200558208 17909252 39 16557922104182063462 18681886 176 18202272602723709098 19319366 153 18341326725998213167 1979834 28 14476956809502117920 21033648 144 17749677388565706838 21267235 1 17988921167911034803 21623969 137 14189575225956264693 21781051 124 18270687575454341379 23522609 53 18198085663089145017 23559900 14 17845638353202818057 239999 70 16773511165521463737 249057 3 17894351077352269538 25222932 49 16773500114776320310 25223398 141 18268415850949532633 27425 322 17168428297504285667 3004659 81 18342174457841347526 335352 9 17917421013773429117 3388396 114 18189917442308635884 3411729 13 17345171493609064664 34797466 226 17458343066141775551 350125 39 18202275880157990267 4066623 53 17240478079439990244 44317340 157 17313393348244565539 46194498 28 18040433274243853654 484989 97 18268999846068949331 495365 180 15647044980331356072 513532 50 17845938536899320684 6086070 43 16877948256200964912 6700243 42 17488488320116358381 70251023 43 17386837323223628738 86090 222 14692031179078248588 8988823 20 12751238112118599814 > 663.37 16.12 2.53 2.07 21.37 0.5 -0.02 -2.51 5.2 -2.85 0.69 -2.28 1.05 -3.17 > 1489.446 > 343.6 > 2 5 10 $$$$