54705189 -OEChem-05062416413D 57 60 0 1 0 0 0 0 0999 V2000 0.2404 2.7402 -1.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 -0.4738 1.7179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 1.1839 1.9325 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 -2.2492 -1.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 -2.8280 0.6677 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3667 -2.6601 -0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9492 0.9025 -0.3386 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9494 -2.5883 -0.7889 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 -2.8484 -0.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 2.6847 -0.3671 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 -1.6185 1.0857 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 0.7462 -0.2922 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2888 0.9670 -0.3719 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0975 1.6440 -0.0931 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1572 -0.6332 0.3704 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6508 1.3898 0.2462 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4378 1.4961 0.5765 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2822 -0.5509 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -1.2612 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 -1.4827 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7523 0.7627 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8367 0.4714 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 -1.2837 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6431 -0.9973 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 3.0287 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 -0.6040 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0088 1.3877 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1278 3.2844 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 2.5369 -1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9015 -1.2837 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 -1.9183 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1865 0.6938 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1329 -0.6386 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 0.5582 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 1.2337 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 2.0631 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 1.5094 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 3.5255 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 3.4061 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8876 3.3673 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 2.3956 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 -1.3556 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 1.3194 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1029 2.4270 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2215 3.0590 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 3.0844 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 4.3739 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 1.9327 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 2.1690 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 3.5354 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2921 -2.9723 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 -2.9802 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1448 1.1990 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0605 -1.1592 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6404 -0.8398 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5769 -2.1797 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8713 -2.8574 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 23 1 0 0 0 0 6 52 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 30 1 0 0 0 0 27 32 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 54705189 > 0.8 > 2 1 3 4 > 42 1 -0.68 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 26 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > 2.6 > 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 26 rings 6 21 26 27 30 32 33 rings > 33 > 6 > 0 > 0 > 0 > 0 > 1 > 168 > 0342BC2500000002 > 128.6809 > 91.422 > 10366900 7 17386014901358070384 10411042 1 18265049121034343090 10595046 47 18341049739351113789 10622 236 18128233762138006383 10906281 52 18270981106482619659 1100329 8 18409165523683850907 11135609 187 18045223988357045116 11513181 2 18129667528988666039 11578080 2 13913474743766028853 11756154 67 17909837535716520030 12107183 9 18052261687313060777 12107698 1 18334853874958128401 12166972 35 18272089345025096720 12236239 1 18413388731109023593 12403260 363 18340488876498772633 12467345 10 18411418410086857881 12788726 201 17775015578647222537 13009979 54 18202007577239334608 13140716 1 18409448107094056498 13533116 47 18412263956014406369 13583140 156 17823710680798020667 13782708 43 16588301627405268498 14117953 113 18196371425449931981 14341114 176 18411141307666572363 14739800 52 17845927558799557952 14790565 3 18266462198953951165 14955137 171 18130224840261332710 15001296 14 18335982055471577457 15196674 1 18411699915655834325 15219462 58 15719666572147843972 15238133 3 17274830095351082329 15840311 113 18259989271776639373 17349148 13 18273216391630106853 17492 89 18410858797402893899 1813 80 17458063738189913876 18681886 176 18343577422152294754 19591789 44 18410573963919292348 20028762 73 18342454807616352302 20511986 3 18339910589697035837 20691752 17 17603590703443483976 20715895 44 18194116305975043317 21033648 144 18262227928166920599 21033648 29 16878211018416331207 21133410 127 17896313782680729892 21267235 1 18338804420300388155 21792934 111 18341324527612579065 23559900 14 18342729685770534099 25147074 1 18340218418007752609 3004659 81 18408319973498193411 335352 9 18411418372033480895 338550 245 18408605855100930308 350125 39 18411980247797016136 3633792 109 18336536128656259885 4073 2 18042127716051511419 4409770 3 16818260962649753518 460360 51 18265638574291516003 474 4 17968381263816559676 5104073 3 18411705413235059977 513532 50 18201731678106308948 5312544 6 18336830895723275756 59755656 215 18337676412139687940 67856867 119 18411697703267888937 70251023 43 18188490172824109402 9981440 41 17760365896288404488 > 616.34 12.68 3.61 1.05 5.46 0.64 -0.07 -2.68 0.05 -2.73 0.44 -0.32 0.23 -1.56 > 1366.753 > 322.1 > 2 5 10 $$$$