631477 -OEChem-04192416353D 47 50 0 0 0 0 0 0 0999 V2000 1.5164 1.8810 0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2215 -2.6952 -0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 0.4113 0.9586 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 -0.4048 0.6703 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 -2.8887 0.4103 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0694 -0.0354 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 1.0701 1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9022 -1.0084 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 0.1212 1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7208 1.3117 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 -0.4899 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -1.6443 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 0.8265 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8422 0.6285 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 0.8387 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2735 -0.3543 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 -1.6456 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8927 0.6927 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8128 -0.0572 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 2.0615 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6376 -0.3293 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5828 2.0835 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9325 0.0594 -2.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8528 -0.6905 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2887 0.8896 -0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9127 -0.6323 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -0.6058 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 0.8184 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 1.3776 2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1713 1.9756 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 -1.9348 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5066 -1.2701 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4588 0.6532 2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 -0.7166 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4318 2.2276 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0929 1.6429 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1472 1.2418 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7751 -0.1108 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6957 3.0067 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 -2.9894 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1801 -3.7104 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2106 -1.2470 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 3.0323 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9813 0.1080 -3.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6158 -1.2293 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3464 0.9072 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7228 -1.1247 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 24 2 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 631477 > 0.8 > 1 9 7 10 3 15 13 11 6 12 16 8 4 14 2 5 > 37 1 -0.57 10 0.41 11 0.11 12 0.11 13 0.47 14 -0.14 15 0.09 16 0.09 17 0.47 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.81 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.9 6 0.27 7 0.27 8 0.37 9 0.37 > 4.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 cation 1 5 donor 6 11 12 13 15 16 17 rings 6 14 18 19 23 24 26 rings 6 15 16 20 21 22 25 rings 6 3 4 6 7 8 9 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0009A2B500000001 > 85.9771 > 50.772 > 10299344 5 17989209257427206631 10411042 1 17975978662375926034 10595046 47 18341333306098275489 10693767 8 17986403196437723142 11089746 13 14201402707228350559 11408170 132 18201142275602856829 11524674 6 12607403304557545821 12166972 35 17989489640538635201 12236239 1 17917435293627227824 12730499 353 18259705601222099658 12788726 201 17418103066051798713 12838862 33 18337103562898669700 13402501 40 17313100873461595229 13533116 47 18272933795587966426 13673619 4 12535356692291388312 13690498 29 17703783726943475581 13782708 43 17459753622678964226 14294032 229 16557370149798412937 14528608 73 18411702075544518212 14681490 219 18409729538958408245 14767858 380 18201720669334702921 14856354 85 16988565736822151589 15003188 100 18187366575099378316 15131766 46 16518518039211544404 15142383 8 10231765465479654883 15183329 4 18341891900696207463 15348495 7 11311762999899061149 15461852 350 15575003905133339427 15475509 35 14332853622097748262 15475509 84 11170181064939103966 15537594 2 17060335211194662551 1577012 14 18271813384470097145 15799311 1 17060066964596105855 18335252 98 18334863865827999651 18681886 176 17131829880917045328 19319366 153 18342729711214056790 20028762 73 18129664067988992206 20157964 124 18334016094732734746 20554085 129 15574705903138583545 20567600 254 17312819389915444296 21033648 29 16732988583592818541 21049683 118 18043232738871031978 21150785 3 18201720677713732044 21196832 93 18268989976698359527 21521239 73 18273500065788510526 221357 26 18408601448422819252 23081809 10 18131070398914956163 23424782 7 18114468959095126563 23516275 137 17559141842401393831 23522609 53 17702690820511256169 23559900 14 18336263539755634929 23569917 315 18341619183575791790 25147074 1 17916314848339349233 2767999 5 14201396080331196175 3004659 81 16845572045420583817 3103668 31 17979079610666196118 312425 54 11743835885422490005 335352 9 18409456882651310822 3472631 163 15936418878888639188 34797466 226 18040152925244737325 351380 3 17346595279641652741 3545911 37 18335706065426514721 4073 2 18041005084825998611 4098825 35 18336264532125604153 4325135 7 18343866623991123805 59682541 52 18408879612026548399 6669772 16 17843106258753702640 > 508.39 17.98 2.08 1.37 14.68 0.82 0.05 -1.96 -7.87 -3.43 0.02 1.88 -0.25 -0.79 > 1117.182 > 272.4 > 2 5 10 $$$$