72120631 -OEChem-05062421173D 45 48 0 0 0 0 0 0 0999 V2000 -9.3551 -1.1875 0.1599 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8091 -0.6044 0.2013 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.0557 -0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 -0.1780 0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6690 0.4293 1.0405 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5824 2.5123 -0.4803 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 -1.3757 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9565 -0.9972 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 -0.1880 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 -0.6103 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 -1.0332 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 -0.2959 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0051 -0.2598 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9482 -0.6826 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 0.2823 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 0.7305 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4847 0.2337 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7259 0.0660 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 1.6037 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 2.0519 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3684 0.7608 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9086 -0.7734 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9833 0.4754 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8896 0.6845 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6757 0.2806 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2160 -1.2538 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0995 -0.7268 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -1.8490 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 -2.1535 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 0.5587 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7729 0.2705 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1653 -0.5763 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0637 -1.3309 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 -1.5692 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5126 0.0363 2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -0.7307 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3586 -0.2011 -2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 2.0187 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 2.7932 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0563 1.5427 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2352 -1.1945 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8421 0.6033 -1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6599 1.0121 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3637 0.6898 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5467 -2.0375 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 2 34 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 15 2 0 0 0 0 4 16 1 0 0 0 0 5 24 2 0 0 0 0 6 19 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 M END > 72120631 > 0.8 > 1 84 60 93 99 67 59 34 13 35 63 108 75 28 110 51 14 32 53 48 54 52 5 56 19 57 107 104 10 70 49 109 71 98 24 86 64 95 55 50 100 68 83 15 77 8 89 58 46 66 38 62 85 74 82 21 101 79 102 23 45 2 78 29 97 11 36 47 26 43 103 33 65 39 37 81 87 94 42 69 44 20 80 88 3 18 22 41 40 72 105 92 6 7 25 91 30 27 73 12 9 90 4 16 106 76 31 61 17 96 > 40 1 -0.19 10 -0.15 11 -0.15 12 -0.02 13 -0.15 14 -0.15 15 0.41 16 0.31 18 -0.3 19 0.16 2 -0.87 20 0.16 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.19 3 0.59 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.71 6 -0.62 7 0.14 8 -0.14 9 0.37 > 6 > 8 1 2 donor 1 5 acceptor 1 6 acceptor 3 2 4 15 cation 5 3 5 18 23 24 rings 6 17 21 22 25 26 27 rings 6 4 6 15 16 19 20 rings 6 8 10 11 12 13 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 044C793700000001 > 81.7613 > 40.597 > 10 15 18333449837696953738 10076449 9 18272090509066735305 10162869 55 16805605905673185902 10299344 5 13614521857437487140 10369192 42 17489586740763678333 10595046 47 18188205390706821394 10674148 151 11312053236756904854 10883706 142 18408038508319543498 11315181 36 17240484702706502825 11724838 91 18040155111061318174 12082328 90 16917073217865689504 12089408 11 18187081732688485210 12202916 173 13479133488745883976 12592606 108 11959721673073023485 12758862 56 11095874965226679782 13422730 43 18333724719877493122 13835254 42 18191023414025614820 13914758 101 12901542425582780855 14118638 360 18041276565465987010 14123256 10 18187365428147443927 14150022 121 17775290413778885513 14251764 18 17821729425353757676 14251764 46 16008748018097183619 14344974 52 18271806878681125380 14671636 106 18059289972424151399 14933364 13 17060618889109625275 15347591 1 18119808010642657370 15728490 51 18334575772011364391 1577012 14 17749951046628260688 15840311 113 17313391150107560028 16120349 18 16081091506944328766 18335252 98 18272654532313840942 18608769 82 18202561791303336502 20105231 36 16774080673905887582 21049683 271 18409729577497140936 21095086 128 17203889664855531438 21150785 3 18413953888538452430 21365058 27 17131832062734494119 21403212 168 13334734639961132768 21792934 111 11819276685514031798 21792961 116 14333135126405934634 21795232 338 17274532260939211447 22224240 67 15430037660966722568 232437 2 17918277550121309758 28498 318 9871753490225793424 335507 130 18202002148854346613 34797466 226 18131073731973283588 395649 100 18262236732945790259 4017518 198 17346595284496453215 4325135 7 18411136943705408847 4874694 18 14129055928942705785 5028188 123 17561078137989779621 5381727 24 18333728001929300890 559249 180 10087628308794071701 5758199 1 18411702071270968498 59682541 35 18410013255833304835 6126387 218 14056716850831547757 6394761 36 9295288339527640624 67123 10 18060138751601418278 9663363 56 18334575747053235901 99344 41 13406794428078684793 > 523.47 32.43 1.49 1.11 8.66 0.62 0.06 -1.46 -0.35 -1.88 -0.25 1.08 -0.08 -0.18 > 1151.414 > 284.2 > 2 5 10 $$$$