54686780 -OEChem-04262411373D 71 75 0 1 0 0 0 0 0999 V2000 0.2795 -1.0060 1.7512 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1511 -1.4748 0.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 1.6901 -0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 0.6159 1.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 2.6952 0.9605 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 -3.3604 -1.2347 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 3.9635 0.4508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8121 -1.8714 0.5696 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 -3.7309 0.7259 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3915 0.0992 -0.5971 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7768 2.0073 -0.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 -1.6964 -0.5954 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5878 -0.7026 -0.7499 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7265 -1.9732 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 -0.6553 0.4577 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6298 -2.9739 -0.5145 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0947 -0.9372 -0.3724 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0179 0.5313 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5255 0.6295 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7113 -0.4888 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8814 0.3740 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 -2.6069 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 1.5656 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5932 -1.3457 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 1.5676 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 -2.0021 -1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2635 0.4187 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 -4.5208 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 -4.6015 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 2.7620 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 -1.0838 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9810 1.6121 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3346 2.7838 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7619 0.5519 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1308 2.5514 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 2.5781 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9431 4.0081 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6899 4.0262 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 -1.2666 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 -0.4849 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9848 -2.3348 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 -2.7435 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3967 -3.5981 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 -1.6493 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7107 -2.2963 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1344 -2.9358 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 -0.3419 2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0852 -1.5461 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8169 -0.4756 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 -5.4589 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 -4.0165 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 -4.8113 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 -5.2398 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8394 -5.2763 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 -4.0566 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 1.0512 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 2.5917 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0459 1.6212 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9073 3.7055 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6826 0.6590 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3442 0.1288 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1668 0.1603 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8178 2.0616 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5404 2.4588 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 2.5220 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6399 2.0947 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8155 4.3928 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7894 4.6370 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9258 4.6606 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8953 4.4244 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0865 4.6588 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 47 1 0 0 0 0 2 17 1 0 0 0 0 2 48 1 0 0 0 0 3 19 2 0 0 0 0 4 20 1 0 0 0 0 4 56 1 0 0 0 0 5 23 1 0 0 0 0 5 57 1 0 0 0 0 6 22 2 0 0 0 0 7 30 1 0 0 0 0 7 71 1 0 0 0 0 8 31 2 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 31 1 0 0 0 0 10 34 1 0 0 0 0 10 60 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 25 30 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 32 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 37 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 38 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 M END > 54686780 > 1 > 1 7 9 12 15 5 11 10 2 13 6 8 4 14 3 > 42 1 -0.68 10 -0.73 11 -0.81 13 0.14 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 25 0.03 27 -0.15 28 0.27 29 0.27 3 -0.57 30 0.08 31 0.62 32 -0.15 33 -0.15 34 0.57 35 0.27 36 0.27 4 -0.53 47 0.4 48 0.4 49 0.15 5 -0.53 56 0.45 57 0.45 58 0.15 59 0.15 6 -0.57 60 0.37 7 -0.53 71 0.45 8 -0.57 9 -0.81 > 6.6 > 18 1 1 acceptor 1 1 donor 1 10 donor 1 11 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 5 11 35 36 37 38 rings 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 25 rings 6 21 25 27 30 32 33 rings > 38 > 5 > 0 > 0 > 0 > 0 > 1 > 168 > 0342743C00000001 > 126.0435 > 91.431 > 10411042 1 17185030566939891707 10675989 125 18266458707060708168 11007060 377 18340208595834141867 12107183 9 18263066769930231194 12293681 160 17988925557230286529 12422481 6 17385725747275299013 12788726 201 17917718997918676104 12857493 111 17761491791778946919 13944108 23 17838052603334626157 14117953 113 18198905812879567462 14415360 78 18335123294700748261 14790565 3 18410573951208483153 15064981 113 17203616943317595652 15183329 4 18272368642480261785 15320467 1 17691404535262929057 15351339 4 18342730785435480929 15400415 2 18409729581854859540 15439362 3 18337673001386891927 15980000 95 17329144672383217683 16067689 134 17910971148709418585 16112460 7 18340488863471777289 17899979 129 18195531385839989089 18608769 82 18050573133890540107 19053607 189 18195794186420515305 20511986 3 18059568140054042910 20715895 44 18340767048571461316 21033648 29 18338508741851142136 21279426 13 18343029856412745782 21424621 283 18335421257576268325 23522609 53 17459480029979780276 23559900 14 17915179237986216760 23569914 152 17556599659842434742 23569914 2 17128132278815965200 2838139 119 18341047497088171589 4058900 60 18335987488858531619 4073 2 18260553341618934537 4144715 1 18335432299832535946 4516262 110 18262791862517685421 5283173 99 18341331209758446600 550186 72 17112975725801271308 563151 97 18409161104979888527 6036956 94 17903363945642250532 6376802 90 18338524148136326502 > 720.12 17.08 5.95 1.03 8 1.64 0.07 -22.67 -3.63 4.34 0.88 0.11 0.37 0.76 > 1577.237 > 385.3 > 2 5 10 $$$$