4798015 -OEChem-05221314493D 55 57 0 0 0 0 0 0 0999 V2000 7.0065 -3.1026 0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 1.4542 -0.7229 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 1.4563 0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4473 3.3780 0.7954 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 2.3070 0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 -0.7405 -0.2877 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 -0.0195 -0.2358 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3266 -1.9916 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9414 -0.6821 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6580 -3.1873 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2012 -1.9299 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 0.3788 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 0.2285 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 1.4131 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1317 -1.6199 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7604 -0.3751 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 1.3074 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4853 -1.9493 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 2.3787 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6768 0.3955 -1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 2.3256 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 0.3423 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.2524 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7055 0.5500 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4491 -1.0291 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1012 -2.6106 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0592 0.2206 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9300 -3.2806 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 3.1298 2.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2912 -2.0526 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9700 -1.9917 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6570 -0.6236 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0573 0.2167 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9802 -3.2476 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5584 -4.1156 -0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5414 -1.9725 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2350 -1.9344 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 0.0251 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 -0.5971 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 -0.3522 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 3.0822 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -0.8072 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.4449 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4405 1.5172 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5080 -1.2695 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4998 -3.4453 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3637 -2.1339 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 -3.0300 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8095 0.9339 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0147 -3.4050 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6881 -3.3883 1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4711 -4.0933 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 4.0120 2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 2.9579 2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 2.2694 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 4 19 1 0 0 0 0 4 29 1 0 0 0 0 5 23 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 7 42 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 15 26 1 0 0 0 0 16 24 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 43 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 4798015 > 1 > 4 34 135 119 57 16 91 6 127 35 94 108 110 121 69 105 112 49 98 54 122 71 92 132 89 131 123 126 33 29 50 116 79 87 72 97 27 129 73 100 26 28 130 138 137 61 85 93 10 124 133 86 128 41 46 30 81 103 109 60 53 88 120 134 66 80 111 44 62 82 70 55 101 95 43 8 32 84 104 113 36 56 19 12 107 83 24 48 139 31 51 14 20 37 47 65 67 59 117 96 68 17 1 45 3 58 76 77 136 78 114 7 118 22 39 74 106 52 5 90 9 38 11 64 15 25 63 99 40 102 115 42 13 23 2 18 75 21 125 > 36 1 -0.56 10 0.28 11 0.28 12 0.57 13 0.34 14 0.08 15 -0.14 16 0.12 17 0.09 18 -0.14 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 0.14 29 0.28 3 -0.57 4 -0.36 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.57 6 -0.66 7 -0.55 8 0.3 9 0.3 > 9.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 1 6 8 9 10 11 rings 6 14 17 19 20 21 22 rings 6 15 16 18 24 25 27 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0049363F00000004 > 106.4214 > 45.695 > 10209105 3 18045786948050946747 10369192 42 9295281742415721995 10939801 23 18341895251419746374 11135609 99 18409448068977954078 11399510 152 17487039078534733898 11456790 92 18201452385141530121 117089 54 18127137368878026526 11963148 33 17908983558330189583 1361 4 18261959668599240519 13782708 43 18334576854163333581 13911987 19 12179841702352451525 14211702 104 18340212899270189662 14251764 30 18411134719408228224 14420673 8 18334016112445763171 14556957 393 14129343927437247246 15183329 4 12035447224921248270 15188451 53 18334011658274215286 15230672 131 18040989602080695923 15352257 5 18333733524144270494 15419008 91 18115847703094254124 15475509 35 18341049722181774776 15510800 12 18200602393396290302 16994733 274 11455882551350862838 1979834 28 17060624365646556956 19841028 212 18261390006450816458 20028762 73 18337954494177078602 2026 5 18334010580233169011 20281389 69 11024114234932738533 21033650 10 16805598128400257381 21130935 74 18196658621803044187 21197605 99 18411420610071086374 21344244 78 16271933730823148841 21424621 283 11887954349909442277 22122407 14 12678880394846819282 23522609 53 18047508644433486325 23559900 14 18335980982447632909 3004659 81 17967249827517401013 32027 91 18339921614767048499 3383291 50 18409165510915526507 3886686 26 17118048323165332558 439807 62 18408042900841888045 465052 167 18343025526959383733 5104073 3 17988931075847030521 5718773 13 18408603660346371943 59682541 35 18201145595654060458 636775 8 18340497677741415598 9689198 14 10592041379738026342 9896288 288 17771349665156514264 > 557.5 23 4.01 1.12 0 0.73 -0.28 23.94 -2.57 2.19 -1.68 0.68 -0.35 1.52 > 1184.281 > 310.4 > 2 5 10 $$$$