69978982 -OEChem-04192420293D 57 61 0 1 0 0 0 0 0999 V2000 -1.1744 -1.5010 0.3884 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -3.9462 -0.4717 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 0.4752 0.9463 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 0.5735 -1.0835 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9248 0.7746 -1.5152 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 -2.5696 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -2.8751 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6019 -2.4402 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 -2.2540 -1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 -3.2379 1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 -3.0505 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -1.6154 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 -1.2763 -0.3101 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5978 -1.9214 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6641 0.2048 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 -0.1869 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9429 -1.1103 1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4067 0.2917 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 0.9351 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6796 2.3044 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 1.7476 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2193 1.7842 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0763 2.1013 -1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9316 2.9034 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 2.8365 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 2.9693 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 4.0080 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 4.0753 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 -3.5924 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 -1.3969 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 -2.7672 1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5932 -2.4520 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 -1.2007 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 -3.0544 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -4.3130 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0796 -4.1160 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 -2.7660 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 -1.7058 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 -1.8735 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 -1.2946 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4401 -1.7237 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 -4.6169 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 -4.1762 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4018 -2.9589 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4858 -1.9607 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 -1.0478 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7415 -1.6104 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 0.9198 2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4326 0.2348 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7484 0.0965 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3687 2.9094 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 2.5168 -2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 3.9637 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 2.7816 2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 3.0321 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 4.8822 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1239 4.9996 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 1 40 1 0 0 0 0 2 6 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 3 50 1 0 0 0 0 4 16 2 0 0 0 0 4 22 1 0 0 0 0 5 15 1 0 0 0 0 5 23 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 2 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 69978982 > 0.8 > 1 29 13 28 23 6 20 18 10 26 8 11 19 24 22 3 9 14 15 16 27 7 17 25 21 2 5 4 12 > 33 1 -0.9 12 0.18 13 0.41 15 0.17 16 0.01 18 0.14 19 -0.14 2 -0.99 20 -0.15 21 -0.15 22 0.23 23 0.16 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 0.03 4 -0.57 40 0.36 42 0.36 43 0.36 5 -0.62 50 0.27 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.27 7 0.27 > 6 > 12 1 1 cation 1 1 donor 1 2 cation 1 2 donor 1 3 donor 1 5 acceptor 3 3 4 16 cation 5 3 4 16 21 22 rings 6 13 14 15 17 18 19 rings 6 21 22 25 26 27 28 rings 6 5 15 19 20 23 24 rings 6 6 7 8 9 10 11 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 042BCB6600000001 > 47.7176 > 61.03 > 10764073 3 10012803412183671767 1100329 8 15383590582388095871 11135609 187 17618773001034617375 11456790 92 17539976070602049921 12100795 323 18121780792327915641 12156800 1 11397131530410171341 12293681 4 17618227208537306503 12633257 1 18122055670345727152 12788726 201 16535400115687717839 12925494 130 18195532498431847617 13122387 1 17112972964026315613 13140716 1 17975133459096065482 13402501 40 18118965780704753005 13773456 30 18121188078425817445 14081887 123 17333645480165307704 14363568 33 18339657671757357740 14466204 15 18411410744425024050 14725015 67 18260259768088655483 150020 26 18337678516066793473 151778 21 18340218482506160713 15351339 4 16606304777649161373 17138139 8 16032907264714082564 17977149 70 17903100033229951308 19930381 70 18339644555017030177 20567600 299 18199743661365273976 20764821 26 18119252761602611965 21860390 5 18201165355759664814 23536364 44 18052291464806432598 238 59 18196060370695486335 35225 105 17769664426936627557 3524813 1 17753898203372660759 437795 70 14529027038852246879 469060 322 17112705241419219954 5081480 168 17343813411643232598 508706 21 18042122055743193797 5776283 40 18048624769653581340 5939293 188 18268142072369359618 6287921 2 18337684129847271659 > 551.32 7.41 5.98 1.56 4.56 0.67 -0.12 2.46 -1.97 -3.79 -0.07 0.28 0.3 1.9 > 1203.52 > 294.3 > 2 5 10 $$$$