69193077 -OEChem-04242407053D 58 62 0 0 0 0 0 0 0999 V2000 -2.8622 -1.8819 1.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3815 -0.7906 0.6311 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 -5.0135 -0.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5118 -0.2788 -0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 -0.7644 0.9969 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4242 1.9132 0.0868 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 2.5140 0.9997 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3959 3.3837 -0.5135 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 4.1775 -0.6996 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5789 -0.7617 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6902 -0.5647 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 -0.3488 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0907 -0.1575 1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 -0.1589 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 0.8135 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 0.8842 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7642 -1.0287 -1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 1.8423 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5707 0.0271 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 -0.9355 -2.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 2.3580 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 1.5454 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 2.1024 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 3.6635 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 0.2043 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 -0.5845 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3824 1.2951 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 -0.0378 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -2.7419 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6363 -4.1596 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6338 -0.1523 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 -6.3630 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5317 -1.8554 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4694 -0.3419 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -0.0463 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5416 -1.6397 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7306 -0.8101 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0751 0.7380 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1904 0.9351 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2391 -0.4792 2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0410 -0.4658 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -1.8083 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 2.1411 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 0.1009 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -1.6222 -2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 4.3536 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9081 -0.2407 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3422 1.7702 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -2.4286 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 -2.6992 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7054 -4.1948 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 -4.4919 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4151 -0.8968 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7337 0.1573 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8097 0.6720 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 -6.9710 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3959 -6.4532 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 -6.7338 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 29 1 0 0 0 0 2 28 1 0 0 0 0 2 31 1 0 0 0 0 3 30 1 0 0 0 0 3 32 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 7 18 2 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 27 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 69193077 > 1 > 5 11 21 22 17 19 8 9 6 4 18 10 12 2 13 7 3 14 16 20 15 1 > 38 1 -0.36 10 0.37 11 0.37 12 0.27 13 0.27 14 0.1 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.02 23 0.31 24 0.16 25 -0.15 26 0.08 27 -0.15 28 0.08 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 4 -0.84 41 0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.9 6 0.59 7 -0.71 8 -0.31 9 -0.31 > 8.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 7 acceptor 5 6 7 15 16 18 rings 6 14 15 16 17 19 20 rings 6 22 23 25 26 27 28 rings 6 4 5 10 11 12 13 rings 6 8 9 21 22 23 24 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041FCD7500000005 > 133.1851 > 61.027 > 10 15 18201145604249328296 10290309 65 18195812864325644575 10940486 97 18260837015914664100 11049842 53 17684680647853389350 11513181 2 18195237819723634366 11756154 67 18337398265615042167 11828532 37 18042976561357786787 12166972 35 17240769510008396237 12202916 173 18201714042617319647 12236239 1 16878231865808348820 12633257 1 18271539670493684457 12717326 68 17477746340467543922 13140716 1 18198905996671253404 13402501 40 18271812289237371909 14040221 299 18271257057820282262 14659021 117 18340190977651245407 14844126 61 18334296487019394107 14955137 171 17917714613364254000 15183329 4 9727636125034236520 15320294 125 18040710342695589442 15328829 1 17458928006306953078 15439362 3 17326325533586679565 15927050 60 17835524817733850821 16728300 4 17751063735659144499 19319366 153 17676207948657676163 19611394 137 18272646849672175912 20511986 3 17458337508069284480 21133410 52 16469791153901184748 21304304 249 18412262856792740807 21792961 116 17560529392564240894 22122407 14 15698007365701246618 22182313 1 17845379843305813636 23559900 14 18408037420733592112 23569914 152 12833092264960987938 3383291 50 18412546522572485867 3882209 13 17694759106515769199 45266715 3 18268696247994941351 5085150 59 18263071133521661627 9981440 41 18191872215078281435 > 611.05 13.9 5.71 1.33 16.16 8.57 0.14 3.48 -4.18 -9.47 0.99 1.64 0.22 0.82 > 1339.234 > 332.5 > 2 5 10 $$$$