54695992 -OEChem-05042419183D 48 50 0 0 0 0 0 0 0999 V2000 -1.9851 0.0221 -1.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 1.4691 -1.9014 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6974 -2.2706 2.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 1.5753 2.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 -0.2390 0.9761 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 -1.5507 -1.4693 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -3.0802 0.8869 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 3.4037 0.9157 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 -0.0349 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 -1.0168 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 1.3675 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 -0.4384 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -0.9598 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 2.0051 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 -2.1656 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 2.1065 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3659 -0.1511 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 -1.0975 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 -1.9661 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 3.3653 -1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1851 -2.9913 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 4.0265 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6084 -0.5231 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5236 -1.4692 -1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6873 -1.1821 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 -4.0739 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 5.4325 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.4368 2.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -0.0473 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 0.3651 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 -1.3382 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6509 -1.8849 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 3.8450 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 -3.8699 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 3.9341 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 -1.9801 -2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7075 -5.0495 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7906 -3.9267 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8921 -4.1006 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 5.4745 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 5.8510 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4258 6.0759 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6553 -0.1539 -2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7007 2.1206 -2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 -1.9942 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1353 1.4333 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0049 -0.1702 2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5678 0.5818 2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 43 1 0 0 0 0 2 14 1 0 0 0 0 2 44 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 25 1 0 0 0 0 6 45 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 34 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 17 23 1 0 0 0 0 17 30 1 0 0 0 0 18 24 2 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 54695992 > 0.8 > 3 6 28 33 36 44 23 41 19 9 43 29 37 34 35 42 4 26 14 45 2 38 12 11 21 7 24 39 10 18 22 8 5 25 1 30 31 15 40 17 20 27 13 32 16 > 38 1 -0.53 10 -0.12 11 -0.12 12 -0.14 13 0.08 14 0.08 15 0.62 16 0.62 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.03 22 -0.03 23 0.08 24 -0.15 25 0.08 26 0.14 27 0.14 28 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.37 36 0.15 4 -0.57 43 0.45 44 0.45 45 0.45 5 -0.36 6 -0.53 7 -0.54 8 -0.54 9 0.42 > 4 > 11 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 6 12 17 18 23 24 25 rings 6 7 10 13 15 19 21 rings 6 8 11 14 16 20 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 459 > 0342983800000003 > 87.8913 > 55.825 > 10165383 225 17692840110995933432 11101153 10 18265350567788277132 11578080 2 16914572971379185400 12160290 23 18041563516278144972 12363563 72 18264492952132922062 12730499 353 17258509842376265649 12788726 201 18261682501400731941 13004483 165 18340197578937397042 13134695 92 17977089481612563423 13140716 1 18336539516478010409 133893 2 17686634836635304547 13681431 1 18051137183111995435 13955234 65 17470729274723776531 14840074 17 17767393957470046696 14955137 171 17693098878474995944 15230672 131 16315553874334077676 1813 80 18268152135272142255 20600515 1 18042392698564619618 21033648 29 17980483352423726096 21120745 212 18195836104657343268 21304303 282 17832668362979277221 21927370 108 18264506137782390818 23419403 2 17907824612786540185 23557571 272 18410846681637190534 23558518 356 18336259034160822100 23559900 14 18335409146380942926 3380486 77 17531518888858717922 35225 105 18194412082269054026 3729539 64 17254300314727405772 44802255 64 17181988321260298638 495365 180 17188406609028896315 5265222 85 17831053168410822830 59755656 520 17977935788049633580 6442390 28 17979357456394794253 6669772 16 17333095226177554958 7399639 24 18059282271431498010 81228 2 18409738334892330554 9925002 15 18193867961658402005 9981440 41 17197932451386010730 > 531.05 6.79 5.76 1.92 6.59 8.19 0.45 -8.1 0.32 -6.7 -0.66 0.84 -0.14 0.56 > 1162.108 > 284.9 > 2 5 10 $$$$