390003 -OEChem-04182401493D 54 57 0 1 0 0 0 0 0999 V2000 -3.6711 2.7269 -0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7970 0.9402 -0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1832 2.6241 -0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8337 0.4823 0.4413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 -2.4666 0.1518 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4254 -0.9817 0.1772 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4122 -0.4010 -0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 -3.1200 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -0.4749 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 -2.9360 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7124 -2.8421 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 -1.3657 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -2.6811 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 -0.1833 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 -1.2664 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 0.9055 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2701 -0.8808 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 1.1207 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0276 -1.0231 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 1.3831 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5142 0.4894 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7061 1.3486 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5319 0.2765 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8369 3.3818 1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3421 1.1329 -1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 3.3334 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7919 0.4770 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 -0.6097 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 0.5516 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 -1.0540 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 -2.7811 1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2351 -4.2079 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9598 -4.0271 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 -2.5272 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 -3.3152 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7304 -3.2799 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -2.9480 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 -3.3673 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 1.6206 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 -1.5771 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 1.9673 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6837 -1.8532 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 3.2780 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7003 2.9749 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0116 4.4447 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3619 0.1871 -1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7623 1.8783 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3674 1.4968 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6249 2.8204 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 3.4405 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 4.3299 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7794 0.6603 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5735 1.2696 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -0.4960 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 390003 > 0.8 > 1 5 9 16 17 21 20 19 11 13 8 10 6 18 15 12 2 4 14 3 7 > 31 1 -0.36 10 0.27 11 0.14 12 -0.14 13 0.14 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 0.08 24 0.28 25 0.28 26 0.28 27 0.28 3 -0.36 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.81 6 0.41 7 0.14 8 0.27 9 -0.14 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 6 14 15 18 19 22 23 rings 6 5 6 8 9 11 12 rings 6 9 12 16 17 20 21 rings 7 5 6 7 10 13 14 15 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0005F37300000001 > 122.2464 > 45.716 > 10319926 262 18337944719004755434 10411042 1 17832991929274837971 10439779 11 18340197506381564720 11370993 70 18408885139607636819 12107183 9 18261663771924405234 12403259 415 18268717280391195194 12596602 18 16950568830093704025 12633257 1 18187353325536174530 12925494 130 18340485582575907329 13140716 1 18046635508073397299 13402501 40 18410291423675089420 13911987 19 16557914575162161888 14251764 38 18342742905284634904 14466204 15 18411416198901718584 14739800 52 18341595015545715922 14767858 380 18341315748794066455 14790565 3 18197223538730336545 14931854 50 18271525295328283117 15196674 1 18265616661859086150 15320467 1 18410857637751655232 20567600 254 18334007285506942983 20715895 44 18335978697076274757 21033648 29 17987505070148889704 21065198 57 18338237167348827446 21279426 13 18340216198406433854 21315764 268 18334570205464418445 21859007 373 17387394758534059645 23227448 37 18411701014872563455 23559900 14 18342177739618738102 2838139 119 18343578543038564653 335352 9 18408886201314021798 350125 39 18335702762934339300 3545911 37 18410014338033161886 4073 2 18042127708300262346 4214541 1 18336548308566040262 474 4 18335703823263831467 5104073 3 18261392294924470130 59755656 215 18410295783488596126 6328613 192 18187937243968776420 6371009 1 18338223903862381777 9709674 26 18412553110487984342 9981440 41 18261955262110865387 > 527.19 13.78 3.96 0.93 3.02 0.33 -0.02 9.57 -1.79 -0.78 1.43 -0.36 0.27 0.43 > 1135.166 > 291.5 > 2 5 10 $$$$