71306421 -OEChem-03292402363D 58 61 0 1 0 0 0 0 0999 V2000 0.3569 2.6114 1.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 0.5454 -2.2537 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 2.8419 1.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1585 0.2378 -3.3237 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 -2.0887 -1.7571 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 -1.6090 -2.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 -0.5925 2.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 -2.7693 -0.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 -3.3123 1.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0617 1.2619 0.2085 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 1.3546 -0.1841 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9614 1.7059 -0.3750 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2208 1.4899 0.6010 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5445 0.2877 -1.3117 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7342 1.0864 0.7962 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3735 2.0053 0.2255 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9872 0.5032 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 0.3517 -2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -1.1322 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 0.7346 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 -0.3335 1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9016 -0.4797 -1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2114 -1.4335 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 2.7833 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9360 -0.4445 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1105 0.7434 1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0989 1.0515 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1863 2.5933 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 -1.5822 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 -2.8299 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8610 -0.3966 1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6603 -1.5575 1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -3.6277 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 2.3370 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 2.5916 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 0.6097 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 1.7555 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 3.7325 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2074 3.0463 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 2.2154 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 3.4045 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 -0.1783 -2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 3.6533 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3050 1.6453 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9366 1.6482 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2064 -0.0030 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0820 1.3284 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 2.7047 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9033 3.3886 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2239 2.7791 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 -1.6693 -2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 -1.5309 -2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6071 -0.3742 2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2548 -2.4371 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -4.3550 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -2.9793 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -4.1449 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1839 -3.4246 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 41 1 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 16 1 0 0 0 0 3 43 1 0 0 0 0 4 18 2 0 0 0 0 5 19 1 0 0 0 0 5 51 1 0 0 0 0 6 22 1 0 0 0 0 6 52 1 0 0 0 0 7 21 2 0 0 0 0 8 29 1 0 0 0 0 8 58 1 0 0 0 0 9 30 2 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 30 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 29 1 0 0 0 0 26 31 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 71306421 > 0.8 > 2 8 5 6 4 3 9 7 1 > 40 1 -0.68 10 -0.81 12 0.14 13 0.28 14 0.48 15 0.33 16 0.42 17 -0.12 18 0.49 19 -0.06 2 -0.68 20 -0.14 21 0.49 22 0.05 23 0.03 25 0.03 26 -0.15 27 0.27 28 0.27 29 0.08 3 -0.68 30 0.49 31 -0.15 32 -0.15 33 0.06 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 58 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > 2.6 > 17 1 1 acceptor 1 1 donor 1 10 cation 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 11 12 13 14 17 18 rings 6 11 14 15 19 21 23 rings 6 12 16 17 20 22 25 rings 6 20 25 26 29 31 32 rings > 33 > 5 > 1 > 0 > 0 > 0 > 1 > 168 > 04400CB500000002 > 114.1505 > 86.459 > 10863032 1 18338793408072754472 11421498 54 17971507128013772357 11578080 2 17968934176120531956 11595378 159 18342182184798450561 11640471 11 12535056452676355581 12166972 35 8070035440859927233 12363563 72 15502091955720758357 12422481 6 17346311550007682158 12553582 1 18270679882819157137 12633257 1 18202004378026814825 12930653 34 18408597050412867340 13140716 1 17980200013061196673 13224815 77 18260831492522871625 13583140 156 18339912753828225177 13726171 33 17700167372363673776 13782708 43 16154815849215038138 14223421 5 18342183224038189581 14341114 328 18269280217016908344 14787075 74 18125161782082907204 14856354 85 18268711800081698982 14955137 171 17703239536753322712 17349148 13 17313392265633530944 17809404 112 16226311660555345315 17974551 9 17623834743602876746 1813 80 17095250198396881695 18981168 100 14764051389773097814 20775530 9 17607526826059010315 21033648 29 15339123454843787907 21421861 104 18337684043900466435 21756936 100 18058436777138989912 23559900 14 18118124675610241276 25222932 49 18198064883836575099 35225 105 18049702307511193506 3797600 57 18131070471760861512 392239 28 18339358698820061498 463206 1 17826517953286268347 469060 322 18193257792697254929 6287921 2 18334297526554732906 7097593 13 18339358552717255137 > 621.32 8.61 3.58 2.24 1.91 1.79 -0.99 0.11 4.45 -0.83 0.85 -0.2 0.04 -0.58 > 1372.001 > 328.2 > 2 5 10 $$$$