11574271 -OEChem-04252406163D 45 49 0 0 0 0 0 0 0999 V2000 2.0347 -2.0443 0.7517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6590 4.1735 0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1940 -2.7509 -1.6467 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6462 -1.6275 -0.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 1.9281 -0.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 -0.2956 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 0.5933 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 0.1874 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9849 1.6620 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 -1.7664 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 2.4896 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 0.0651 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 -0.7690 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 -1.3333 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 2.2463 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 3.8714 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1128 0.8624 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 -1.8942 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -1.3140 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4245 3.6244 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 -1.1099 1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3408 4.4360 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3386 0.3230 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5349 -1.1118 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5689 -2.2134 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3434 -2.0092 1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 -2.5610 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2627 -3.6618 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 -2.4036 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 -2.0953 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 2.5651 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 1.6401 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 4.5162 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 1.9153 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 -2.9198 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 -1.0473 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -0.6872 2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 5.5092 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2147 0.9150 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6643 -2.2791 2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7911 -3.2524 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5979 5.1346 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9126 -4.5570 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0933 -3.1732 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6441 -3.9904 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 20 1 0 0 0 0 2 42 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 24 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 22 2 0 0 0 0 16 33 1 0 0 0 0 17 23 2 0 0 0 0 17 34 1 0 0 0 0 18 24 1 0 0 0 0 18 35 1 0 0 0 0 19 25 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 21 26 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 11574271 > 0.6 > 1 2 > 39 1 -0.36 10 0.42 11 0.1 13 0.03 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 -0.15 23 -0.14 24 0.54 25 0.08 26 -0.15 27 -0.15 28 0.28 3 -0.36 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.45 5 -0.6 6 -0.14 7 0.1 8 -0.06 9 0.03 > 2.6 > 11 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 1 6 7 10 12 14 rings 6 12 14 17 18 23 24 rings 6 13 19 21 25 26 27 rings 6 5 6 7 8 9 11 rings 6 9 11 15 16 20 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 00B09BFF00000001 > 110.2328 > 55.903 > 10254770 206 16821360473298195586 10411042 1 18338799030185074895 10616163 171 18337114445606760746 1100329 8 18335709278057660768 11045515 52 18262231226791513421 11101153 10 18335429023568671492 11115154 58 18339063991977695799 11297010 23 16460218160729192308 11578080 2 17774705537415726145 1200032 147 14636524435553765239 12166972 35 17986388021943576135 12236239 1 17845099643681460963 12553582 1 18265061403738580410 12788726 201 18263634083522530131 13004483 165 18340195375618855895 13134695 92 18120660390290000173 13140716 1 18410022026315545184 13540713 5 18187925015969803594 13690498 29 18196113087499098174 13782708 43 18059858338526816942 138480 1 15886867870795455128 13911987 19 17539984191799878076 14844126 61 18337391543563534322 14866123 147 18263927639814944019 15021287 119 18268723860914797427 15042514 8 18336275539288130801 15131766 46 15506085399486158646 15927050 60 17977666407432218499 16087824 20 18265615391324921693 16992727 255 18043232571431097997 17539 30 18411132511652918405 1813 80 18128272253064330095 18222031 100 18268704077335238298 19301679 30 18337117778238645659 20028762 73 17404007133963486557 20101258 96 18410019848518693145 21133410 171 17542167598322752547 21236236 1 18409452445243088496 21478907 32 18410574019780546261 21641784 216 17968957373771420460 21703447 108 18339628045389545976 23227448 37 18265617568081510940 23536364 44 18261939809134402335 23559900 14 17315628762832350447 24771293 8 17983858067052000824 255183 313 18198923417823952505 283562 15 18335136501413491738 376196 1 16814609505914638037 4015057 19 17975130152551905827 46194498 28 17316746978958129823 463206 1 18191587668763039247 5104073 3 18335698296669453520 513202 73 18341901744867544182 5171179 24 18201429333277274192 5309563 4 18264496259131087827 57527295 17 17896016867833879635 57527452 28 16486957528271548695 59025328 239 17698131253111602255 5969126 39 18411976979522024390 6004065 56 17906161111738822259 6058803 2 18115875092933279292 613672 6 18191295190137697466 6700243 42 17843715268373607092 70251023 43 18267298914533636443 7164475 11 18410014334323776644 7471813 234 18267583683475703437 7970288 3 18341327911388178774 9709674 26 18195812856236285270 > 547.77 10.82 5.51 1.09 11.16 6.46 0.12 -11.24 -1.81 -7.2 -0.7 -1.49 -0.9 -1.38 > 1236.921 > 285.7 > 2 5 10 $$$$