16188839 -OEChem-05082419013D 75 77 0 0 0 0 0 0 0999 V2000 3.6642 -2.7034 1.6837 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 -0.4080 1.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7057 -0.3049 0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5454 -0.9726 0.7343 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 3.2836 0.2907 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7847 -2.0810 -0.4102 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 0.9606 -0.5076 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4613 0.1822 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3104 0.9980 1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0769 -0.2890 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0056 0.2033 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7667 -1.0763 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7489 1.0018 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 -0.5810 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 -0.4332 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6441 -0.7059 -1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 -1.2362 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 -1.1145 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -0.5456 -3.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5892 -1.3975 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 -1.6417 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 -1.8010 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 2.8627 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 -1.9232 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2691 2.6577 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6213 2.2285 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 3.9697 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 2.1343 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1269 -2.7016 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6297 -1.4175 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7846 -2.4974 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 3.0418 -1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0855 2.5669 1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7611 -0.2596 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6344 -0.6988 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1692 1.9188 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5543 1.3014 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8733 -0.9157 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9705 0.5785 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2066 0.8681 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0756 -0.6350 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9027 -2.0261 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5117 -1.3253 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0321 1.3204 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5746 0.4102 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6358 1.8984 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 -0.0998 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0371 -0.2178 -3.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 -1.4981 -3.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4247 0.2102 -3.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 -1.3060 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 -1.7431 2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0636 1.9459 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5508 3.6354 -0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 1.9030 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 3.5930 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5579 -2.2278 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9870 2.9706 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3535 2.1536 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 4.4066 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6302 4.8323 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 1.3430 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 1.6704 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 -1.9850 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3526 0.9821 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8446 -3.0527 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0210 -3.4921 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 -1.1313 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -1.5952 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 2.6103 -2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0339 2.2367 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1672 3.6220 -2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 3.4152 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 2.8267 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 1.7411 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 2 0 0 0 0 2 34 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 14 2 0 0 0 0 4 17 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 22 1 0 0 0 0 6 31 1 0 0 0 0 6 64 1 0 0 0 0 7 26 1 0 0 0 0 7 34 1 0 0 0 0 7 65 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 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 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 21 24 2 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 32 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 33 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 34 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 M END > 16188839 > 1.4 > 1 35 51 5 69 11 19 54 55 36 3 4 33 47 28 67 70 65 43 57 48 62 42 7 59 60 22 44 52 10 6 38 50 58 34 61 17 46 39 27 9 8 66 12 20 41 68 15 63 16 25 18 56 32 49 2 45 24 53 26 23 40 37 14 31 64 30 13 21 71 29 > 32 1 -0.57 11 0.37 12 0.37 14 0.41 15 -0.15 16 -0.14 17 0.31 19 0.14 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 0.27 24 -0.15 26 0.3 27 0.27 28 0.27 29 0.06 3 -0.84 30 0.06 31 0.57 34 0.57 4 -0.62 47 0.15 5 -0.81 51 0.15 52 0.15 57 0.15 6 -0.55 64 0.37 65 0.37 7 -0.73 > 14.2 > 9 1 1 acceptor 1 2 acceptor 1 5 cation 1 6 donor 1 7 donor 3 3 4 14 cation 6 17 18 20 21 22 24 rings 6 3 8 9 10 11 12 rings 6 4 14 15 16 17 18 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00F705A700000001 > 83.3755 > 45.702 > 10675989 125 18267304416688150696 11227688 84 17120840507133023463 11456790 92 18113894927735282688 11578080 2 17970364796057752019 11828042 279 17607510621748250319 12107698 1 18341333293361001721 12156800 1 17699034806625000028 12422481 6 18201165342911744128 12717326 120 15866057917719587979 12925494 130 18265897036838866427 13111901 25 18059306353440026921 13165053 68 18125156289627429175 13165054 235 18059008372445165301 13383668 362 17750535034386552643 14114211 80 18047759488578128468 14464042 87 18130793343459807528 14725015 67 18334565816804069970 14849402 71 18336271219025622173 15183329 4 17561092431435576049 15328829 1 17775290477854585067 15419008 47 17748825185396983108 15840311 113 18202849842038384093 15849732 13 17632857508130509559 15968369 153 18199445719721885924 16090146 7 16845307063087109175 17852330 31 18116173181249569995 20511986 3 17130704066989111640 20554085 129 16515394175804310219 20812841 46 18408327666533875761 21033648 29 17530959169342552413 21298829 104 18201155576604584056 22122407 14 18271538553907656889 22223350 30 17532672310694447651 23559900 14 16660372489546394791 27425 322 14620208889709090894 397830 11 18188783859021103547 4093350 32 17989490727586847270 4112364 45 17846215587885435305 437795 51 18187086156499700723 5104073 3 16806439193895511811 552612 73 17823124654027782445 > 663.06 18.22 3.99 1.88 24.76 3.33 1.05 0.76 -4.86 -6.86 -0.17 0.89 -0.13 -1.2 > 1369.449 > 379.8 > 2 5 10 $$$$