68051221 -OEChem-04262418163D 69 74 0 0 0 0 0 0 0999 V2000 9.7966 -1.5301 -1.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 -1.9395 -1.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1624 1.6049 -0.2028 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5180 -0.7558 1.1692 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 1.5093 0.6004 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 3.3614 -0.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0334 -1.5676 0.9518 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6946 0.9778 -0.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 0.2642 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 -0.1976 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1539 -0.6580 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1447 -0.7040 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8410 -0.2253 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8591 2.0603 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5296 -1.0880 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 1.1037 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 -0.6295 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3148 -0.6066 -1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6172 -1.0510 -1.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 -0.1855 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6077 -1.7813 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 2.7091 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 3.7667 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 0.7814 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 -0.2081 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 1.0449 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 -0.6706 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2732 -2.3099 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4378 -1.4443 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 -0.9341 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9038 0.3190 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6011 0.1643 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1896 -1.4285 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9736 -0.5443 1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9837 -1.5397 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0553 0.2599 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0654 -0.7355 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2639 0.8914 -1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 1.9165 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9421 -1.5820 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0387 0.1846 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5404 0.0936 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 -1.6853 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6126 -0.5862 -2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9117 -1.3705 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -0.9644 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7645 0.1457 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6450 -1.8341 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3623 -2.7744 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9672 2.6521 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 2.4759 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 4.8017 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 -0.4175 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 1.8180 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4330 -2.7287 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1698 -3.1570 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 -1.6987 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7579 0.5788 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 -1.1800 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5557 -0.4616 2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5748 -2.2354 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4356 0.9439 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4538 -0.8471 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5244 1.1530 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6582 -0.1116 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1022 1.5855 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6457 1.3998 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5172 2.6636 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1003 2.4708 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 33 2 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 4 12 1 0 0 0 0 4 21 1 0 0 0 0 4 47 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 5 51 1 0 0 0 0 6 14 2 0 0 0 0 6 23 1 0 0 0 0 7 28 1 0 0 0 0 7 33 1 0 0 0 0 7 59 1 0 0 0 0 8 32 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 30 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 54 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 34 36 1 0 0 0 0 34 60 1 0 0 0 0 35 37 2 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > 68051221 > 1 > 2 50 25 81 121 64 6 91 101 119 94 63 72 58 38 68 79 67 57 36 69 92 75 16 21 112 8 97 90 32 89 98 95 51 102 85 24 42 59 82 84 54 22 87 117 45 71 26 65 124 123 106 35 43 33 14 77 73 10 108 17 116 114 47 113 78 115 99 12 66 107 61 96 104 70 93 37 5 31 9 105 60 80 23 109 15 11 49 41 52 34 111 53 55 48 122 118 62 103 56 100 44 74 4 120 7 88 29 110 19 20 30 46 27 83 76 13 18 3 28 1 40 86 39 > 57 1 -0.36 10 0.03 11 -0.14 12 0.41 13 -0.15 14 0.14 15 0.08 16 0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.55 22 -0.3 23 0.08 24 0.1 25 -0.15 26 -0.15 27 0.09 28 0.44 29 -0.14 3 0.33 30 -0.15 31 -0.15 32 0.1 33 0.54 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.37 39 0.37 4 -0.9 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.36 5 -0.6 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.37 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.73 8 -0.84 9 -0.06 > 8.8 > 15 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 1 7 donor 1 8 cation 3 3 6 14 cation 5 3 6 14 22 23 rings 6 1 4 11 12 15 21 rings 6 10 11 13 15 18 19 rings 6 24 25 26 27 30 31 rings 6 29 32 34 35 36 37 rings 6 3 9 14 16 17 20 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 040E611500000002 > 139.1656 > 76.271 > 10 15 12463575080157071938 10055352 69 11314030188527794359 10162869 55 11527944560889120107 10209105 3 18339362955697712542 10580692 12 18410575059937877579 10674148 151 18334856134475092379 10930396 42 14620794890519940099 11410812 94 15625946392932227081 11421887 21 18341047404229711893 11828042 206 17822010939038545996 12013929 2 18259702290408793883 12013929 94 8142079872020773317 12120059 9 15626226831856299277 12559415 193 18336826378140068237 12559415 86 16371004040622355671 12664476 115 18413668006614306633 13947947 74 11530482251101367846 14040221 8 17676209052331882524 14117953 113 18202570578843360799 14142895 15 9583518715568582737 14400156 96 11600010955842779216 15065858 18 18060134362387792371 15289351 153 18272652342855998553 15320294 125 17846495946386635382 15347591 1 18125438867993294927 15392192 104 10735879465420132772 15510794 2 17703792500986349674 16664035 7 16773800289914460329 1754911 235 13045941325997382002 18335252 98 9871753494779327309 19841028 212 18336548326241710704 20105231 36 17022905675164408235 21792934 111 18060415832985146664 21792961 116 18410008819612129085 24771293 8 11455902364267341675 2835820 33 10087633815601093029 3383291 50 18342742944662514266 3418910 222 11746925482995541471 3552219 110 13767921313499188255 397638 5 17632861932363367681 4353968 344 18201157673065751361 439807 62 18040155128610497894 45377200 153 14996576143649938817 4625314 4 18334579100779265207 5381727 24 10663825161147799124 54583773 228 8934999270169310139 6081469 158 17749108894141744166 6126387 218 17418375787959161995 6673363 416 11241967075637207047 9663363 56 18408321082744396456 9937071 3 18202006525389701702 9962374 69 18201716319028873502 > 760.98 45.8 2.61 1.38 40.87 2.32 0.17 -11.58 3.85 -1.63 0.31 0.26 -0.29 0.28 > 1683.823 > 405.1 > 2 5 10 $$$$