69907678 -OEChem-04252410153D 45 47 0 0 0 0 0 0 0999 V2000 -5.1902 1.2756 2.9908 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 2.5762 -2.1105 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6160 -0.2672 -0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0471 2.0229 -0.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3263 -0.8840 2.1383 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 0.3893 -0.7443 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -2.9414 -0.9346 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -1.9368 -0.9825 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6741 0.8416 0.6263 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 -0.5661 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -1.7313 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2599 -0.3470 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 0.7996 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0936 0.6939 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 -0.7409 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6594 -1.5964 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2245 -0.9803 0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4978 -0.2509 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 0.5556 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2606 1.1858 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 -2.9784 -1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 -0.2672 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 1.5212 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 -0.0855 1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 2.7444 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 1.6230 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6735 -0.6557 2.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 1.6038 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -2.4873 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5401 -1.0861 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4832 -1.9855 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1842 -0.2260 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9964 -0.8137 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.1676 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8139 1.7871 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2101 1.6528 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -3.9561 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -1.0234 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8565 3.6945 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 2.1833 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 2.9527 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8775 2.3559 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 -1.3650 3.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7992 0.3562 2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3636 -0.8358 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 21 2 0 0 0 0 8 15 2 0 0 0 0 8 21 1 0 0 0 0 9 24 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 26 2 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 69907678 > 1 > 1 65 18 25 10 61 56 59 57 30 53 38 50 78 49 36 28 64 46 31 62 27 71 17 48 11 80 13 4 29 76 75 72 20 5 15 33 12 79 68 63 55 70 22 37 42 39 7 60 74 69 14 44 43 8 66 26 51 73 9 3 54 16 81 24 58 77 41 67 40 47 23 32 6 34 19 2 52 35 45 21 > 31 1 -0.29 11 0.31 12 0.08 13 0.08 14 -0.15 15 0.41 16 -0.15 17 0.28 19 0.1 2 -0.18 20 0.29 21 0.47 22 -0.15 23 0.18 24 0.39 25 0.28 26 0.16 27 0.28 28 0.15 29 0.15 3 -0.36 34 0.4 37 0.15 38 0.15 4 -0.36 42 0.15 5 -0.36 6 -0.6 7 -0.62 8 -0.62 9 -0.62 > 8 > 8 1 3 acceptor 1 4 acceptor 1 6 donor 3 6 8 15 cation 3 7 8 21 cation 6 10 11 12 13 14 16 rings 6 7 8 10 11 15 21 rings 6 9 19 22 23 24 26 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 042AB4DE00000001 > 107.9658 > 40.772 > 10 15 18407478868583257329 10692045 39 18059571326967931426 11135609 201 17274812528976903099 12107183 9 17971736793306224400 12236239 1 18113608015314124454 12390115 104 17916884464446036025 12403259 118 18261385616070963276 12403259 415 18341899528336598895 12422481 6 18261965063579239925 12596602 18 17313097566294260457 12633257 1 18271809072228018797 13140716 1 18123474040693269463 13533116 47 17168145671660936472 13540713 4 18120660128650553359 13583140 156 17313368012021756575 13726171 33 17909854341706965588 13782708 43 14852151907038842904 14068700 675 17770493455311519431 14294032 229 18273494602531815349 14341114 176 17822289106731396260 14341114 328 18334861649070778947 14739800 52 17131550527396054427 14790565 3 18197517284091235501 15238133 3 17988641934927994576 17913733 40 18130225952499658883 1813 80 17313376770335792438 18222031 100 12324241671986295974 19377110 9 18413672405209223131 19784866 240 14851610968703239523 21033648 29 16916781929495362344 21150785 3 13110956523112195889 21424621 283 17346883346718150802 21756936 100 16988837272622163635 21781055 127 17916886655153650736 22149856 69 18127999502232067835 22182313 1 18265340499930916839 23559900 14 17988650679798050686 23569914 2 15766933374661270729 25122255 55 15068631487050974601 2838139 119 15913028938066396898 3459 39 17988631978513340025 350125 39 18269571458675462431 3680242 22 18408891741067277352 392239 28 17967538990918244643 4098825 35 14333407830896227644 469060 322 18272386269115664217 495365 180 17060622205415514326 5104073 3 18264484164750641082 5385378 56 18131352964877429798 6058803 2 17903911498817943126 6691757 9 18057580188708546570 > 521.85 16.08 2.76 2.14 0.37 0.16 -1.72 -4.56 -13.1 -0.07 1.69 0.5 -0.37 -2.43 > 1099.884 > 295.8 > 2 5 10 $$$$