68981356 -OEChem-04252408543D 51 53 0 0 0 0 0 0 0999 V2000 -4.1387 -1.7483 -0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2472 1.9282 0.7754 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9672 0.4460 -0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8565 -0.2038 0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6637 0.5198 -0.5544 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 -2.3943 -0.9507 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 1.8805 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3589 0.0304 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9567 -0.5328 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 -0.3607 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 0.3858 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 2.5080 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5564 -0.0110 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -0.7542 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 0.9808 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 -1.3289 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 1.3541 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 -0.9557 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2651 -0.1060 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 0.7757 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7366 -1.1981 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3519 0.8456 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0246 -1.1779 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8914 1.0859 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0767 -1.5688 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4103 -1.0580 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2773 1.2059 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0367 0.1339 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9928 -0.6821 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4213 2.3809 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7175 2.0423 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7446 2.0752 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4625 2.3936 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3585 3.5806 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3597 0.9288 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 -1.7203 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.7714 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 -2.3780 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 2.4048 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 -1.7404 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0438 -1.8717 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4780 -1.0866 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1658 1.8260 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3819 1.9601 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3970 -2.5142 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0146 -1.8854 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7666 2.1330 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1157 0.2273 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0507 -0.9220 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9880 -3.1559 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4163 -2.5374 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 20 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 42 1 0 0 0 0 5 22 1 0 0 0 0 5 29 2 0 0 0 0 6 23 1 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 21 1 0 0 0 0 8 22 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 3 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 21 25 2 0 0 0 0 21 41 1 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 68981356 > 1 > 1 90 83 33 19 63 68 79 7 81 95 73 92 55 86 94 28 84 25 74 22 6 47 26 72 60 82 32 40 8 48 24 80 9 20 59 31 91 58 87 93 17 77 10 71 56 50 88 18 5 57 3 53 85 23 21 66 36 52 75 34 29 11 76 78 69 67 46 30 54 70 41 61 45 38 14 65 51 37 43 13 62 44 89 2 15 27 12 39 64 42 4 16 49 35 > 45 1 -0.57 10 0.03 11 0.09 13 -0.14 14 -0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 0.54 21 -0.15 22 0.16 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.48 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.4 51 0.4 6 -0.9 7 0.3 8 0.12 9 0.62 > 8 > 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 6 10 11 15 16 17 18 rings 6 19 23 24 26 27 28 rings 6 5 8 21 22 25 29 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 041C926C00000001 > 119.4014 > 45.674 > 10050765 1 18120370947779677194 10076449 9 18273498974402821121 10299344 5 17967531272355377195 10580692 12 18342458158027816592 106641 1 9007055764706133646 10669705 176 18334292029291493061 11135609 127 18115594885246754484 11135926 11 12103564152533203377 11315181 36 18410294710263710753 11408170 108 16128105438932463558 11638347 137 12751245783726574612 12082328 90 18131351865254746329 12643181 29 11383828278008456605 13617811 41 17458067058711076828 13885169 127 18412546496248371641 14118638 360 17822284657208730987 14150022 121 14056989500247266599 14251764 18 17313099752506116521 14251764 46 17312821584722873274 14933364 13 18410572889940273368 150020 25 18408881841700468561 15131766 46 14833838583116598488 15183329 4 18343584015090280098 15328684 2 16878767314881037321 15347591 1 17897717666060435155 15419008 47 18272080604398332881 15461852 350 18113339721829408919 15510794 2 18408605880923884338 1577012 14 17822284635728885929 15773216 30 17823131242751169466 15840311 113 17603589673131459700 15849732 13 18410856572872845078 15980000 95 16660363679724713149 1754911 235 18408879642829797853 18608769 82 18335701676402773203 19611394 137 17896332483768604403 20105231 36 18334861632323907483 21267235 1 18410013247734116785 21792961 116 18202284684508618227 22224240 67 15068620504360565201 232437 2 18341896302816451343 23559900 14 18201994478312106328 249057 3 17846778546138283470 28498 318 18272370871467522446 3092352 35 16587740945800747162 335352 9 18411420631212658508 33684 2 18408040715109735826 4073 2 18041845128783941746 4325135 7 17967532372125474405 5219985 9 15626504986533315146 5758199 1 17095240315218308642 59682541 35 9223226347622614854 6691757 9 15357987755147699305 67123 10 18410575097658867522 9663363 56 17989207058968421200 9953998 17 10303809882826761993 > 565.14 33 1.94 0.83 2.68 0.3 -0.08 -3.86 -4.97 -0.5 -0.27 0.13 0.06 2.16 > 1215.212 > 308.4 > 2 5 10 $$$$